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{
"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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{
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"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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{
"id": "jvasp-37378",
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"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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"formula_full": "Tm2 Be1 Os1",
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"spacegroup": 225
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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-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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{
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"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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"density": 6.525269418155146,
"density_atomic": 0.027442040813249798,
"volume": 473.72570023010934,
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{
"id": "jvasp-48220",
"created_at": "2022-09-04T14:38:06.188132Z",
"updated_at": "2022-09-04T14:38:06.188146Z",
"structure_string": "Li4 Cr5 O10\n1.0\n5.017248 0.011690 0.004042\n-1.665702 5.617130 -0.045123\n-0.837315 -1.833885 6.207076\nLi Cr O\n4 5 10\ndirect\n0.597881 0.189524 0.190598 Li\n0.807705 0.616105 0.614715 Li\n0.192296 0.383895 0.385286 Li\n0.402121 0.810475 0.809402 Li\n0.800944 0.102889 0.608169 Cr\n0.393213 0.299243 0.803764 Cr\n0.606789 0.700756 0.196237 Cr\n0.000000 0.500000 0.000000 Cr\n0.199058 0.897110 0.391832 Cr\n0.506812 0.768608 0.488642 O\n0.313429 0.373321 0.095359 O\n0.906396 0.562488 0.292739 O\n0.093605 0.437511 0.707261 O\n0.691035 0.167559 0.890754 O\n0.493189 0.231391 0.511359 O\n0.894777 0.033848 0.320019 O\n0.105225 0.966151 0.679982 O\n0.686572 0.626678 0.904641 O\n0.308966 0.832440 0.109247 O\n",
"nsites": 19,
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"volume": 174.66861686680502,
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"formula_full": "Li4 Cr5 O10",
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"formula_anonymous": "A4B5C10",
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"spacegroup": 2
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{
"id": "jvasp-5662",
"created_at": "2022-09-04T14:38:06.210354Z",
"updated_at": "2022-09-04T14:38:06.210380Z",
"structure_string": "Ta2 Te4 Br12\n1.0\n6.768955 -0.426230 -0.173109\n0.979436 6.993244 -0.190259\n2.066727 1.031821 12.315749\nTa Te Br\n2 4 12\ndirect\n0.793339 0.323670 0.818488 Ta\n0.206663 0.676330 0.181512 Ta\n0.252838 0.157234 0.528085 Te\n0.747164 0.842766 0.471915 Te\n0.426547 0.845216 0.631152 Te\n0.573454 0.154783 0.368848 Te\n0.484457 0.149088 0.863452 Br\n0.515545 0.850912 0.136548 Br\n0.698275 0.405986 0.620392 Br\n0.301727 0.594014 0.379608 Br\n0.883815 0.525099 0.253323 Br\n0.960245 0.005649 0.743538 Br\n0.039757 0.994350 0.256462 Br\n0.377726 0.369062 0.130439 Br\n0.094059 0.753970 0.004593 Br\n0.905943 0.246029 0.995407 Br\n0.116187 0.474900 0.746677 Br\n0.622276 0.630938 0.869561 Br\n",
"nsites": 18,
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"elements": [
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"Te",
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],
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"volume": 591.9548939779155,
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"formula_full": "Ta2 Te4 Br12",
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{
"id": "jvasp-53367",
"created_at": "2022-09-04T14:38:06.221456Z",
"updated_at": "2022-09-04T14:38:06.221492Z",
"structure_string": "Fe2 Ni4 S8\n1.0\n5.809495 -0.024967 3.280586\n1.912959 5.485567 3.280586\n-0.000000 -0.000000 6.561171\nFe Ni S\n2 4 8\ndirect\n0.500001 0.500000 0.500000 Fe\n0.500001 0.500000 0.000000 Fe\n0.122450 0.122450 0.127551 Ni\n0.000000 0.500000 0.500000 Ni\n0.500001 -0.000000 0.500000 Ni\n0.877551 0.877551 0.872450 Ni\n0.260711 0.260711 0.253100 S\n0.260711 0.260711 0.725479 S\n0.261444 0.725250 0.256653 S\n0.725251 0.261444 0.256653 S\n0.274751 0.738556 0.743347 S\n0.738557 0.274750 0.743347 S\n0.739290 0.739289 0.274522 S\n0.739290 0.739289 0.746901 S\n",
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{
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"created_at": "2022-09-04T14:38:06.231927Z",
"updated_at": "2022-09-04T14:38:06.231938Z",
"structure_string": "Na6 Al2 H12\n1.0\n0.000000 5.339660 0.000135\n5.527076 0.000000 0.000000\n0.000000 -5.336457 -7.689258\nNa Al H\n6 2 12\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.242926 0.953134 0.752931 Na\n0.757074 0.453134 0.747070 Na\n0.757075 0.046867 0.247070 Na\n0.242926 0.546867 0.252931 Na\n0.000000 0.000000 0.000000 Al\n-0.000000 0.500000 0.500000 Al\n0.681862 0.452691 0.282980 H\n0.318138 0.952691 0.217020 H\n0.772309 0.669392 0.544851 H\n0.227691 0.169391 0.955150 H\n0.227691 0.330609 0.455149 H\n0.902537 0.268710 0.062998 H\n0.097464 0.731291 0.937003 H\n0.902536 0.231290 0.562998 H\n0.681862 0.047309 0.782981 H\n0.097464 0.768710 0.437003 H\n0.772309 0.830610 0.044851 H\n0.318138 0.547310 0.717020 H\n",
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{
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"created_at": "2022-09-04T14:38:06.233376Z",
"updated_at": "2022-09-04T14:38:06.233401Z",
"structure_string": "Ti2 Sn2 O6\n1.0\n7.429546 0.938195 0.637830\n5.085551 5.496866 0.637828\n5.085550 2.614910 4.876948\nTi Sn O\n2 2 6\ndirect\n0.329960 0.329960 0.329960 Ti\n0.670040 0.670040 0.670040 Ti\n0.107001 0.107001 0.107001 Sn\n0.892999 0.892998 0.893000 Sn\n0.052785 0.694543 0.408531 O\n0.408531 0.052785 0.694543 O\n0.305457 0.591470 0.947215 O\n0.694543 0.408530 0.052786 O\n0.591470 0.947214 0.305458 O\n0.947215 0.305456 0.591470 O\n",
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},
{
"id": "jvasp-46780",
"created_at": "2022-09-04T14:38:07.157831Z",
"updated_at": "2022-09-04T14:38:07.157869Z",
"structure_string": "Li14 Sb4 S4\n1.0\n5.649114 0.040604 0.023592\n2.122624 8.537792 0.044453\n2.093309 3.363136 9.009261\nLi Sb S\n14 4 4\ndirect\n0.551516 0.438536 0.870336 Li\n0.448483 0.561464 0.129663 Li\n0.898492 0.741380 0.200887 Li\n0.442000 0.059472 0.120971 Li\n0.659889 0.110914 0.447128 Li\n0.205618 0.348188 0.480851 Li\n0.393390 0.745099 0.330281 Li\n0.925601 0.079185 0.127753 Li\n0.794381 0.651812 0.519148 Li\n0.340110 0.889086 0.552871 Li\n0.074398 0.920815 0.872246 Li\n0.557999 0.940528 0.879029 Li\n0.101507 0.258620 0.799112 Li\n0.606609 0.254901 0.669718 Li\n0.884125 0.632172 0.876561 Sb\n0.250489 0.568660 0.634254 Sb\n0.749510 0.431340 0.365745 Sb\n0.115874 0.367828 0.123438 Sb\n0.650644 0.923330 0.336554 S\n0.734453 0.151744 0.905399 S\n0.349355 0.076670 0.663446 S\n0.265546 0.848256 0.094600 S\n",
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}
]
}