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{
"id": "jvasp-12486",
"created_at": "2022-09-04T14:38:06.183432Z",
"updated_at": "2022-09-04T14:38:06.183446Z",
"structure_string": "Pb5 S2 I6\n1.0\n4.467326 0.000000 -0.000000\n-2.233664 7.180958 -1.013703\n-0.000000 0.005899 14.766325\nPb S I\n5 2 6\ndirect\n0.784663 0.569325 0.238771 Pb\n0.873377 0.746751 0.536624 Pb\n0.126625 0.253250 0.463377 Pb\n0.215338 0.430676 0.761229 Pb\n0.000000 0.000000 0.000000 Pb\n0.719415 0.438829 0.404414 S\n0.280587 0.561171 0.595587 S\n0.362792 0.725583 0.064643 I\n0.572147 0.144292 0.644723 I\n0.119546 0.239092 0.203007 I\n0.637209 0.274417 0.935358 I\n0.427855 0.855709 0.355278 I\n0.880456 0.760909 0.796993 I\n",
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{
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"structure_string": "Te2 Mo3 Se2 S2\n1.0\n3.358007 -0.000003 -0.000001\n-1.679006 2.896094 0.265089\n-0.000003 2.039330 20.427738\nTe Mo Se S\n2 3 2 2\ndirect\n0.726616 0.453230 0.592017 Te\n0.600607 0.201214 0.780268 Te\n0.439592 0.879186 0.020606 Mo\n0.330309 0.660617 0.686129 Mo\n0.563397 0.126793 0.334248 Mo\n0.174876 0.349754 0.416697 Se\n0.285338 0.570677 0.251693 Se\n0.823228 0.646455 -0.054544 S\n0.722638 0.445274 0.095727 S\n",
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"formula_full": "Te2 Mo3 Se2 S2",
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{
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"updated_at": "2022-09-04T14:38:06.174926Z",
"structure_string": "Ce3 Zn1\n1.0\n-2.282509 2.282509 4.651800\n2.282509 -2.282509 4.651800\n2.282509 2.282509 -4.651800\nCe Zn\n3 1\ndirect\n0.750000 0.250000 0.500000 Ce\n0.250000 0.750000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Zn\n",
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"elements": [
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{
"id": "jvasp-38845",
"created_at": "2022-09-04T14:38:06.172185Z",
"updated_at": "2022-09-04T14:38:06.172204Z",
"structure_string": "Er1 Al1 Ag2\n1.0\n-0.000000 3.388286 3.388286\n3.388286 0.000000 3.388286\n3.388286 3.388286 -0.000000\nEr Al Ag\n1 1 2\ndirect\n0.750002 0.750002 0.750002 Er\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n",
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{
"id": "jvasp-11673",
"created_at": "2022-09-04T14:38:06.165000Z",
"updated_at": "2022-09-04T14:38:06.165012Z",
"structure_string": "Nd2 V2 O8\n1.0\n5.908180 -0.001705 -1.710498\n-3.337514 4.875203 -1.710498\n0.000899 0.001705 6.150805\nNd V O\n2 2 8\ndirect\n0.875000 0.125000 0.750000 Nd\n0.125000 0.874999 0.250000 Nd\n0.625000 0.375000 0.250000 V\n0.375000 0.624999 0.750000 V\n0.794872 0.364324 0.069453 O\n0.794872 0.725419 0.430547 O\n0.635676 0.205129 0.430548 O\n0.205129 0.274581 0.569453 O\n0.205129 0.635675 0.930548 O\n0.274581 0.205129 0.069453 O\n0.725419 0.794871 0.930548 O\n0.364324 0.794871 0.569453 O\n",
"nsites": 12,
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{
"id": "jvasp-37378",
"created_at": "2022-09-04T14:38:06.161340Z",
"updated_at": "2022-09-04T14:38:06.161356Z",
"structure_string": "Tm2 Be1 Os1\n1.0\n0.000000 3.354822 3.354822\n3.354822 -0.000000 3.354822\n3.354822 3.354822 0.000000\nTm Be Os\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Tm\n0.499999 0.499999 0.499999 Tm\n0.250000 0.250000 0.250000 Be\n0.750000 0.750000 0.750000 Os\n",
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{
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"created_at": "2022-09-04T14:38:06.155849Z",
"updated_at": "2022-09-04T14:38:06.155874Z",
"structure_string": "In4 Co4 O12\n1.0\n0.000000 5.116958 -0.000489\n7.419988 0.000000 0.000000\n0.000000 -0.000474 -5.312544\nIn Co O\n4 4 12\ndirect\n0.978608 0.750000 0.062049 In\n0.521387 0.750000 0.562053 In\n0.478614 0.250000 0.437947 In\n0.021393 0.250000 0.937950 In\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.198501 0.063815 0.202502 O\n0.301496 0.063814 0.702504 O\n0.301496 0.436187 0.702504 O\n0.381212 0.750000 0.950166 O\n0.618790 0.250000 0.049833 O\n0.801500 0.563816 0.797498 O\n0.698505 0.936187 0.297496 O\n0.801500 0.936185 0.797498 O\n0.198501 0.436185 0.202502 O\n0.881210 0.250000 0.549830 O\n0.698505 0.563814 0.297496 O\n0.118791 0.750000 0.450169 O\n",
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"density_atomic": 0.09915449265692994,
"volume": 201.70543425802293,
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"formula_full": "In4 Co4 O12",
"formula_reduced": "InCoO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-40195",
"created_at": "2022-09-04T14:38:06.154650Z",
"updated_at": "2022-09-04T14:38:06.154659Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n3.972317 0.000000 0.000000\n0.000000 7.093421 -0.000000\n0.000000 -0.000000 11.394775\nCa Sn S\n4 2 8\ndirect\n0.500000 0.405861 0.815573 Ca\n0.500000 0.594138 0.184427 Ca\n0.500000 0.905861 0.684427 Ca\n0.500000 0.094139 0.315573 Ca\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.261715 0.551640 S\n0.500000 0.738285 0.448360 S\n0.500000 0.761714 0.948360 S\n0.500000 0.238285 0.051640 S\n0.000000 0.126020 0.794197 S\n0.000000 0.873980 0.205803 S\n0.000000 0.626019 0.705804 S\n0.000000 0.373980 0.294197 S\n",
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"volume": 321.07418534119154,
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"formula_full": "Ca4 Sn2 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 55
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{
"id": "jvasp-10785",
"created_at": "2022-09-04T14:38:06.143588Z",
"updated_at": "2022-09-04T14:38:06.143609Z",
"structure_string": "Li4 Ga4 Se8\n1.0\n6.615319 0.000000 0.000000\n0.000000 6.909057 0.000000\n0.000000 0.000000 8.238141\nLi Ga Se\n4 4 8\ndirect\n0.120287 0.911983 0.622022 Li\n0.620287 0.088017 0.377978 Li\n0.620287 0.588017 0.122022 Li\n0.120287 0.411983 0.877978 Li\n0.622584 0.574566 0.625934 Ga\n0.122584 0.425434 0.374065 Ga\n0.122584 0.925435 0.125934 Ga\n0.622584 0.074566 0.874065 Ga\n0.502953 0.908937 0.631127 Se\n0.002953 0.091063 0.368873 Se\n0.002953 0.591064 0.131127 Se\n0.502953 0.408937 0.868872 Se\n0.992176 0.069713 0.878454 Se\n0.492176 0.930287 0.121546 Se\n0.492176 0.430287 0.378454 Se\n0.992176 0.569713 0.621546 Se\n",
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"formula_full": "Li4 Ga4 Se8",
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{
"id": "jvasp-10240",
"created_at": "2022-09-04T14:38:06.141801Z",
"updated_at": "2022-09-04T14:38:06.141829Z",
"structure_string": "K2 Al2 Si2 O8\n1.0\n2.590678 -4.487186 -0.000000\n2.590677 4.487186 -0.000000\n-0.000000 0.000000 8.838842\nK Al Si O\n2 2 2 8\ndirect\n0.000000 0.000000 0.757774 K\n0.000000 0.000000 0.257774 K\n0.666668 0.333333 0.450648 Al\n0.333333 0.666668 0.950648 Al\n0.333333 0.666668 0.568045 Si\n0.666668 0.333333 0.068046 Si\n0.373089 0.387939 0.510065 O\n0.387939 0.014852 0.010065 O\n0.985149 0.373089 0.010065 O\n0.014852 0.626912 0.510065 O\n0.612062 0.985149 0.510065 O\n0.626912 0.612062 0.010065 O\n0.333333 0.666668 0.752738 O\n0.666668 0.333333 0.252738 O\n",
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{
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"created_at": "2022-09-04T14:38:06.140194Z",
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"structure_string": "Tc1 N1\n1.0\n1.410709 -2.443420 0.000000\n1.410709 2.443420 0.000000\n-0.000000 -0.000000 2.882234\nTc N\n1 1\ndirect\n0.000000 0.000000 0.000000 Tc\n0.666667 0.333333 0.499999 N\n",
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{
"id": "jvasp-10273",
"created_at": "2022-09-04T14:38:06.139499Z",
"updated_at": "2022-09-04T14:38:06.139525Z",
"structure_string": "K4 Mn2 S4\n1.0\n5.728395 0.000000 -2.455901\n-1.292526 5.979332 -3.014821\n-0.040034 0.042474 7.815321\nK Mn S\n4 2 4\ndirect\n0.352510 0.193983 0.705018 K\n0.147491 0.488964 0.294982 K\n0.647491 0.806017 0.294982 K\n0.852510 0.511035 0.705018 K\n0.250000 -0.000000 0.000000 Mn\n0.750001 -0.000000 0.000000 Mn\n0.396389 0.700833 0.792777 S\n0.103611 0.908055 0.207222 S\n0.603612 0.299166 0.207223 S\n0.896390 0.091945 0.792778 S\n",
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}