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{
"id": "jvasp-85348",
"created_at": "2022-09-04T14:36:17.890866Z",
"updated_at": "2022-09-04T14:36:17.890886Z",
"structure_string": "Np4 Ni4 Sn4\n1.0\n4.250388 -0.000093 -0.000032\n0.000079 7.739156 0.000099\n-0.000021 0.000332 7.194679\nNp Ni Sn\n4 4 4\ndirect\n0.249994 0.478270 0.860319 Np\n0.250006 0.978276 0.639678 Np\n0.749994 0.021724 0.360323 Np\n0.750007 0.521731 0.139682 Np\n0.249995 0.676366 0.379866 Ni\n0.749997 0.823639 0.879861 Ni\n0.750006 0.323633 0.620134 Ni\n0.250004 0.176363 0.120139 Ni\n0.250005 0.840953 0.078896 Sn\n0.749996 0.159048 0.921105 Sn\n0.750005 0.659047 0.578907 Sn\n0.249996 0.340952 0.421094 Sn\n",
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{
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"updated_at": "2022-09-04T14:36:17.890759Z",
"structure_string": "Rb2 Mn1 F6\n1.0\n5.165493 0.000000 2.982299\n1.721831 4.870074 2.982299\n0.000000 0.000000 5.964598\nRb Mn F\n2 1 6\ndirect\n0.750000 0.749999 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Mn\n0.217131 0.782868 0.782870 F\n0.217131 0.782868 0.217132 F\n0.782869 0.217131 0.782870 F\n0.782869 0.217131 0.217132 F\n0.782869 0.782868 0.217132 F\n0.217131 0.217131 0.782869 F\n",
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"spacegroup": 225
},
{
"id": "jvasp-95186",
"created_at": "2022-09-04T14:36:17.890047Z",
"updated_at": "2022-09-04T14:36:17.890076Z",
"structure_string": "Cu4 Sb4 Pb4 S12\n1.0\n7.876434 0.000022 0.000043\n0.000032 8.215228 0.000077\n-0.000016 -0.000070 8.761485\nCu Sb Pb S\n4 4 4 12\ndirect\n0.242832 0.277932 0.428813 Cu\n0.742835 0.722069 0.928809 Cu\n0.757166 0.277930 0.428803 Cu\n0.257173 0.722069 0.928813 Cu\n0.499994 0.073093 0.054332 Sb\n-0.000000 0.926906 0.554335 Sb\n0.500004 0.490272 0.664169 Sb\n0.000000 0.509727 0.164169 Sb\n0.499998 0.559320 0.184661 Pb\n0.000000 0.440680 0.684662 Pb\n0.499999 0.926649 0.502453 Pb\n0.999992 0.073353 0.002452 Pb\n0.499998 0.232487 0.298277 S\n0.000003 0.767513 0.798281 S\n0.000003 0.238187 0.288172 S\n0.265185 0.564852 0.484476 S\n0.500002 0.761812 0.788173 S\n0.234815 0.435147 0.984470 S\n0.763232 0.108139 0.644183 S\n0.734818 0.564852 0.484470 S\n0.236762 0.108138 0.644188 S\n0.765182 0.435146 0.984475 S\n0.263230 0.891864 0.144186 S\n0.736759 0.891861 0.144185 S\n",
"nsites": 24,
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"elements": [
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"density_atomic": 0.04233350824450684,
"volume": 566.9267914528256,
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"formula_full": "Cu4 Sb4 Pb4 S12",
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"spacegroup": 31
},
{
"id": "jvasp-91602",
"created_at": "2022-09-04T14:36:17.882303Z",
"updated_at": "2022-09-04T14:36:17.882330Z",
"structure_string": "Mg6 Mn2\n1.0\n0.000000 -4.680200 0.000000\n-0.032518 0.000000 -4.722505\n8.317337 0.000000 2.369383\nMg Mn\n6 2\ndirect\n0.750000 0.433132 0.366982 Mg\n0.250000 0.566870 0.633018 Mg\n0.750000 0.060121 0.615664 Mg\n0.250000 0.939881 0.384336 Mg\n0.750000 0.244487 0.994885 Mg\n0.250000 0.755515 0.005116 Mg\n0.750000 0.847020 0.197524 Mn\n0.250000 0.152981 0.802476 Mn\n",
"nsites": 8,
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"elements": [
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"Mn"
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"chemical_system": "Mg-Mn",
"density": 2.3143112399598382,
"density_atomic": 0.04360352326158411,
"volume": 183.47141243625646,
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"formula_full": "Mg6 Mn2",
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},
{
"id": "jvasp-93738",
"created_at": "2022-09-04T14:36:17.879014Z",
"updated_at": "2022-09-04T14:36:17.879043Z",
"structure_string": "Lu2 Sn4\n1.0\n-0.000000 0.000000 -4.316958\n-4.364956 0.000000 -0.000000\n2.182478 8.077804 0.000000\nLu Sn\n2 4\ndirect\n0.750000 0.098317 0.196635 Lu\n0.250000 0.901683 0.803364 Lu\n0.750000 0.435112 0.870226 Sn\n0.250000 0.564888 0.129774 Sn\n0.750000 0.748640 0.497280 Sn\n0.250000 0.251360 0.502720 Sn\n",
"nsites": 6,
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"elements": [
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"formula_full": "Lu2 Sn4",
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{
"id": "jvasp-87097",
"created_at": "2022-09-04T14:36:17.876629Z",
"updated_at": "2022-09-04T14:36:17.876658Z",
"structure_string": "K4 Mn2 Te4\n1.0\n6.356351 -0.000000 -2.736488\n-1.364141 6.507033 -3.168646\n-0.026534 0.057564 8.688917\nK Mn Te\n4 2 4\ndirect\n0.143189 0.465516 0.286378 K\n0.856811 0.534483 0.713622 K\n0.356811 0.179138 0.713622 K\n0.643189 0.820861 0.286377 K\n0.250000 0.000000 -0.000000 Mn\n0.750000 0.000000 -0.000000 Mn\n0.890982 0.092323 0.781963 Te\n0.109019 0.907676 0.218036 Te\n0.609018 0.310361 0.218036 Te\n0.390982 0.689638 0.781963 Te\n",
"nsites": 10,
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"elements": [
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"Mn",
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"density": 3.5796476542822164,
"density_atomic": 0.027755883141383133,
"volume": 360.2839783213498,
"volume_molar": 21.69680831023957,
"formula_full": "K4 Mn2 Te4",
"formula_reduced": "K2MnTe2",
"formula_anonymous": "AB2C2",
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"spacegroup": 72
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{
"id": "jvasp-69200",
"created_at": "2022-09-04T14:36:17.870861Z",
"updated_at": "2022-09-04T14:36:17.870899Z",
"structure_string": "Ba1 Sr1 W2\n1.0\n4.269717 -0.000000 0.000000\n-0.000000 4.269717 -0.000000\n0.000000 0.000000 6.825733\nBa Sr W\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.664500 W\n0.000000 0.000000 0.335499 W\n",
"nsites": 4,
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],
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"density": 7.908298511478947,
"density_atomic": 0.03214493219153555,
"volume": 124.43641119433705,
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"formula_full": "Ba1 Sr1 W2",
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"spacegroup": 123
},
{
"id": "jvasp-66319",
"created_at": "2022-09-04T14:36:17.868363Z",
"updated_at": "2022-09-04T14:36:17.868390Z",
"structure_string": "Ba4 Sb1 P1\n1.0\n-0.000000 4.839436 4.839436\n4.839436 -0.000000 4.839436\n4.839436 4.839436 -0.000000\nBa Sb P\n4 1 1\ndirect\n0.125570 0.624810 0.624810 Ba\n0.624810 0.624810 0.624810 Ba\n0.624810 0.125570 0.624810 Ba\n0.624810 0.624810 0.125570 Ba\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 P\n",
"nsites": 6,
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],
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"volume": 226.68054500674904,
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"formula_full": "Ba4 Sb1 P1",
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},
{
"id": "jvasp-96866",
"created_at": "2022-09-04T14:36:17.867520Z",
"updated_at": "2022-09-04T14:36:17.867541Z",
"structure_string": "Tl4 P4 H8 O16\n1.0\n14.002568 0.000000 -0.574493\n0.000000 4.511307 0.000000\n-0.067145 0.000000 6.476943\nTl P H O\n4 4 8 16\ndirect\n0.625634 0.520643 0.265722 Tl\n0.874366 0.020642 0.734278 Tl\n0.374365 0.479358 0.734278 Tl\n0.125634 0.979358 0.265722 Tl\n0.875986 0.483798 0.235990 P\n0.624014 0.983798 0.764010 P\n0.124014 0.516203 0.764010 P\n0.375985 0.016202 0.235990 P\n0.187506 0.980189 0.763822 H\n0.687506 0.519812 0.763823 H\n0.812493 0.019812 0.236178 H\n0.312493 0.480188 0.236177 H\n-0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.680412 0.229305 0.662439 O\n0.819588 0.729306 0.337561 O\n0.304889 0.272820 0.162711 O\n0.195111 0.772820 0.837289 O\n0.695111 0.727181 0.837289 O\n0.804889 0.227181 0.162711 O\n0.452674 0.160320 0.386121 O\n0.547326 0.839680 0.613879 O\n0.952674 0.339680 0.386121 O\n0.423984 0.896237 0.041741 O\n0.076016 0.396236 0.958258 O\n0.576016 0.103764 0.958259 O\n0.923984 0.603764 0.041742 O\n0.180412 0.270695 0.662439 O\n0.047326 0.660321 0.613879 O\n0.319588 0.770696 0.337561 O\n",
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{
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"created_at": "2022-09-04T14:36:17.865003Z",
"updated_at": "2022-09-04T14:36:17.865026Z",
"structure_string": "Zn1 Ag2 Sn1 S4\n1.0\n5.531848 0.000000 0.000000\n0.000000 5.531848 0.000000\n-2.765924 -2.765924 6.084591\nZn Ag Sn S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750001 0.250000 0.500000 Ag\n0.250000 0.750001 0.500000 Ag\n0.500000 0.500000 0.000000 Sn\n0.127208 0.127208 0.767406 S\n0.640200 0.640200 0.767406 S\n0.872793 0.359801 0.232593 S\n0.359801 0.872793 0.232593 S\n",
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{
"id": "jvasp-69314",
"created_at": "2022-09-04T14:36:17.862351Z",
"updated_at": "2022-09-04T14:36:17.862377Z",
"structure_string": "Ba2 Hf1 Bi1\n1.0\n0.000000 4.238325 4.238325\n4.238325 0.000000 4.238325\n4.238325 4.238325 0.000000\nBa Hf Bi\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750001 0.750001 Ba\n0.500001 0.500001 0.500001 Hf\n0.000000 0.000000 0.000000 Bi\n",
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{
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"created_at": "2022-09-04T14:36:17.861564Z",
"updated_at": "2022-09-04T14:36:17.861592Z",
"structure_string": "Mn6 O2 F10\n1.0\n4.796279 -0.083475 0.008810\n-0.083475 4.796279 0.008810\n0.018835 0.018835 9.710743\nMn O F\n6 2 10\ndirect\n0.964012 0.964012 0.003356 Mn\n0.035990 0.035990 0.329977 Mn\n0.000001 0.000001 0.666667 Mn\n0.503516 0.503516 0.844900 Mn\n0.500001 0.500001 0.166667 Mn\n0.496486 0.496486 0.488434 Mn\n0.325987 0.325987 0.324759 O\n0.674015 0.674015 0.008574 O\n0.796769 0.203233 0.166667 F\n0.690558 0.690558 0.658819 F\n0.726247 0.726247 0.330896 F\n0.309444 0.309444 0.674513 F\n0.203233 0.796769 0.166667 F\n0.182115 0.787392 0.833844 F\n0.212610 0.817887 0.499490 F\n0.817887 0.212610 0.499490 F\n0.273755 0.273755 0.002437 F\n0.787392 0.182115 0.833844 F\n",
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}
]
}