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{
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"structure_string": "Li8 V2 O8 F2\n1.0\n0.000000 5.125517 0.050415\n9.378870 0.000000 0.000000\n0.000000 -2.538889 -4.914911\nLi V O F\n8 2 8 2\ndirect\n0.574671 0.522313 0.848659 Li\n0.424709 0.741961 0.495642 Li\n0.194527 0.502299 0.301509 Li\n0.246363 0.035457 0.598013 Li\n0.753637 0.535457 0.401986 Li\n0.805473 0.002299 0.698489 Li\n0.575291 0.241961 0.504356 Li\n0.425329 0.022313 0.151340 Li\n0.132842 0.719126 0.855768 V\n0.867158 0.219126 0.144231 V\n0.613487 0.143428 0.835988 O\n0.787551 0.688416 0.815684 O\n0.159003 0.627765 0.590883 O\n0.178906 0.902914 0.837783 O\n0.821093 0.402914 0.162215 O\n0.840997 0.127765 0.409116 O\n0.212449 0.188416 0.184315 O\n0.386512 0.643428 0.164011 O\n0.557017 0.428058 0.548339 F\n0.442983 0.928058 0.451660 F\n",
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{
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"structure_string": "Sr4 Sm2 Nb2 O12\n1.0\n0.000000 5.877900 0.001086\n6.018927 0.000000 0.000000\n0.000000 -5.840227 -8.380156\nSr Sm Nb O\n4 2 2 12\ndirect\n0.739693 0.955072 0.250976 Sr\n0.260307 0.455072 0.249024 Sr\n0.260306 0.044929 0.749024 Sr\n0.739693 0.544929 0.750976 Sr\n-0.000000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.269440 0.810118 0.546866 O\n0.730559 0.310118 0.953135 O\n0.825689 0.533089 0.231974 O\n0.174310 0.033089 0.268026 O\n0.174310 0.466911 0.768026 O\n0.632890 0.723014 0.446882 O\n0.367110 0.276987 0.553118 O\n0.632890 0.776987 0.946882 O\n0.269440 0.689882 0.046865 O\n0.367110 0.223013 0.053118 O\n0.825689 0.966911 0.731974 O\n0.730559 0.189882 0.453135 O\n",
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"formula_full": "Sr4 Sm2 Nb2 O12",
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{
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"created_at": "2022-09-04T14:36:50.503314Z",
"updated_at": "2022-09-04T14:36:50.503341Z",
"structure_string": "Hf4 Sn4 S12\n1.0\n3.718905 -0.000000 0.000000\n-0.000000 9.248739 0.000000\n0.000000 0.000000 13.891704\nHf Sn S\n4 4 12\ndirect\n0.749999 0.837782 0.048887 Hf\n0.250000 0.162219 0.951112 Hf\n0.749999 0.337782 0.451112 Hf\n0.250000 0.662219 0.548887 Hf\n0.749999 0.461113 0.828268 Sn\n0.250000 0.538887 0.171732 Sn\n0.749999 0.961113 0.671732 Sn\n0.250000 0.038887 0.328268 Sn\n0.250000 0.269307 0.784441 S\n0.749999 0.730693 0.215559 S\n0.749999 0.827595 0.491622 S\n0.250000 0.172405 0.508378 S\n0.749999 0.327595 0.008378 S\n0.749999 0.487990 0.606450 S\n0.749999 0.987990 0.893549 S\n0.250000 0.012011 0.106450 S\n0.749999 0.230693 0.284441 S\n0.250000 0.512011 0.393550 S\n0.250000 0.672405 0.991622 S\n0.250000 0.769307 0.715559 S\n",
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{
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"created_at": "2022-09-04T14:36:59.664545Z",
"updated_at": "2022-09-04T14:36:59.664582Z",
"structure_string": "H8 C12\n1.0\n3.694712 -0.071368 -0.376541\n-1.048974 6.779705 -1.848566\n-0.261401 0.030618 7.089037\nH C\n8 12\ndirect\n0.071935 0.507946 0.634156 H\n0.225833 0.037636 0.165939 H\n0.012413 0.457298 0.312867 H\n0.858514 0.927603 0.781075 H\n0.726747 0.175490 0.029253 H\n0.572895 0.644006 0.499269 H\n0.357596 0.789736 0.917748 H\n0.511443 0.321229 0.447747 H\n0.370721 0.012002 0.299091 C\n0.051960 0.496403 0.782731 C\n0.706909 0.147731 0.637760 C\n0.206951 0.646870 0.138630 C\n0.377434 0.817503 0.309254 C\n0.552517 0.792254 0.487554 C\n0.713622 0.953232 0.647922 C\n0.032371 0.468833 0.164287 C\n0.213126 0.656764 0.943709 C\n0.871214 0.308467 0.003305 C\n0.877390 0.318361 0.808386 C\n0.531819 0.172983 0.459463 C\n",
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{
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"created_at": "2022-09-04T14:36:44.470748Z",
"updated_at": "2022-09-04T14:36:44.470776Z",
"structure_string": "Mg4 Mn2 Ir2 O12\n1.0\n0.000000 5.044890 0.023466\n5.253766 0.000000 0.000000\n0.000000 -4.977901 -7.442321\nMg Mn Ir O\n4 2 2 12\ndirect\n0.239986 0.939254 0.251053 Mg\n0.760014 0.439254 0.248947 Mg\n0.239986 0.560747 0.751053 Mg\n0.760014 0.060747 0.748947 Mg\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 -0.000000 Ir\n0.101087 0.806488 0.927706 O\n0.248431 0.322174 0.933863 O\n0.898913 0.306488 0.572293 O\n0.623028 0.069505 0.256256 O\n0.376972 0.930495 0.743744 O\n0.898913 0.193513 0.072293 O\n0.751568 0.677827 0.066136 O\n0.248431 0.177826 0.433863 O\n0.751568 0.822174 0.566136 O\n0.623028 0.430495 0.756256 O\n0.101087 0.693513 0.427706 O\n0.376972 0.569506 0.243744 O\n",
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{
"id": "jvasp-103799",
"created_at": "2022-09-04T14:36:44.382718Z",
"updated_at": "2022-09-04T14:36:44.382743Z",
"structure_string": "H8 C8 S2 O2\n1.0\n5.383159 0.042803 0.121232\n0.913394 5.954392 1.130878\n-0.084793 0.027728 6.654701\nH C S O\n8 8 2 2\ndirect\n0.673711 0.373841 0.416573 H\n0.175530 0.874559 0.915975 H\n0.171283 0.111269 0.368972 H\n0.671609 0.611008 0.869545 H\n0.376025 0.932759 0.707288 H\n0.874929 0.432937 0.208520 H\n0.116025 0.836395 0.352028 H\n0.616241 0.336257 0.852250 H\n0.294867 0.596747 0.770257 C\n0.794389 0.096659 0.270444 C\n0.484795 0.448450 0.124392 C\n0.985390 0.948645 0.624323 C\n0.715104 0.345541 0.259692 C\n0.030583 0.996775 0.394132 C\n0.216112 0.845744 0.759135 C\n0.530753 0.496650 0.894307 C\n0.631264 0.943850 0.165666 S\n0.131517 0.444068 0.665527 S\n0.777214 0.993774 0.696747 O\n0.276341 0.493603 0.196348 O\n",
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{
"id": "jvasp-21300",
"created_at": "2022-09-04T14:36:47.372009Z",
"updated_at": "2022-09-04T14:36:47.372036Z",
"structure_string": "Mg2 Si4 Sn2 O12\n1.0\n5.348505 0.140080 1.253231\n1.467332 7.065121 0.703999\n0.118031 0.027594 7.249132\nMg Si Sn O\n2 4 2 12\ndirect\n0.750001 0.296252 0.703747 Mg\n0.250001 0.703748 0.296253 Mg\n0.217886 0.173398 0.364228 Si\n0.282113 0.635771 0.826601 Si\n0.717886 0.364228 0.173398 Si\n0.782115 0.826601 0.635771 Si\n0.249999 0.148891 0.851109 Sn\n0.749999 0.851110 0.148890 Sn\n0.672670 0.052085 0.669652 O\n0.827331 0.330346 0.947914 O\n0.619617 0.588083 0.227296 O\n0.880383 0.772705 0.411917 O\n0.380382 0.411915 0.772704 O\n0.048188 0.739931 0.717249 O\n0.951812 0.260068 0.282750 O\n0.548189 0.717249 0.739932 O\n0.327330 0.947914 0.330347 O\n0.451812 0.282752 0.260067 O\n0.119618 0.227294 0.588083 O\n0.172670 0.669654 0.052086 O\n",
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{
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"structure_string": "Li6 Si2 Ni2 O10\n1.0\n4.964600 0.022366 -0.006667\n1.528357 5.300212 0.000742\n1.734559 0.987828 6.104321\nLi Si Ni O\n6 2 2 10\ndirect\n0.486925 0.252855 0.004562 Li\n0.301921 0.448544 0.404114 Li\n0.294758 0.950561 0.405343 Li\n0.705243 0.049440 0.594656 Li\n0.698080 0.551457 0.595885 Li\n0.513076 0.747146 0.995437 Li\n0.901854 0.845313 0.219773 Si\n0.098147 0.154688 0.780226 Si\n0.099815 0.651577 0.793485 Ni\n0.900186 0.348424 0.206514 Ni\n0.358146 0.340251 0.719162 O\n0.639382 0.129633 0.279962 O\n0.641855 0.659749 0.280837 O\n0.157024 0.052823 0.093264 O\n0.996263 0.761115 0.467894 O\n0.161423 0.568492 0.112344 O\n0.838578 0.431509 0.887655 O\n0.003738 0.238886 0.532105 O\n0.842977 0.947178 0.906735 O\n0.360619 0.870368 0.720037 O\n",
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{
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"structure_string": "Y1 Cu3 Sn4 O12\n1.0\n6.733117 -0.009471 0.005272\n-2.235407 6.351200 -0.005611\n-2.253138 -3.167506 5.497751\nY Cu Sn O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 -0.000000 Cu\n-0.000001 0.500000 0.500000 Cu\n0.500000 -0.000000 0.500000 Cu\n-0.000000 -0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n-0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.167598 0.703277 0.870880 O\n0.535644 0.832380 0.703266 O\n0.296762 0.129149 0.832391 O\n0.832401 0.703284 0.535675 O\n0.703237 0.535626 0.832385 O\n0.129117 0.832383 0.296738 O\n0.832401 0.296723 0.129120 O\n0.464355 0.167619 0.296734 O\n0.296762 0.464373 0.167615 O\n0.870883 0.167617 0.703262 O\n0.703237 0.870851 0.167608 O\n0.167598 0.296716 0.464325 O\n",
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"structure_string": "Mg2 H4 C6 O8\n1.0\n4.593207 -0.190341 1.130152\n-0.293051 5.854484 1.670779\n0.014021 -0.034117 7.148473\nMg H C O\n2 4 6 8\ndirect\n0.336093 0.142048 0.596092 Mg\n0.064401 0.212487 0.115880 Mg\n0.455521 0.677339 0.650010 H\n0.298896 0.834765 0.031764 H\n0.792987 0.601517 0.534481 H\n0.622159 0.694397 0.060965 H\n0.425002 0.757558 0.138609 C\n0.669771 0.636879 0.673443 C\n0.527298 0.927327 0.233390 C\n0.246078 0.546713 0.289189 C\n0.626100 0.411232 0.836509 C\n0.829243 0.851262 0.684378 C\n0.392944 0.278036 0.857659 O\n0.802343 0.359402 0.942144 O\n0.319662 0.463387 0.451438 O\n0.722210 0.039826 0.623368 O\n0.792707 0.936918 0.235286 O\n0.068433 0.849416 0.736952 O\n0.342949 0.054889 0.306388 O\n0.040448 0.459840 0.239343 O\n",
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{
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"created_at": "2022-09-04T14:36:59.950781Z",
"updated_at": "2022-09-04T14:36:59.950804Z",
"structure_string": "Ca1 Cu3 Ge4 O12\n1.0\n5.973375 -0.000000 -2.111907\n-2.986687 5.173094 -2.111907\n-0.000000 -0.000000 6.335721\nCa Cu Ge O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.499999 Cu\n0.500000 0.500000 -0.000001 Cu\n0.500000 0.000000 -0.000000 Ge\n-0.000000 0.500000 -0.000001 Ge\n0.500000 0.500000 0.499999 Ge\n0.000000 0.000000 0.500000 Ge\n0.300646 0.118014 0.817368 O\n0.881987 0.182632 0.699354 O\n0.817368 0.300646 0.118013 O\n0.516723 0.817367 0.699353 O\n0.699354 0.881986 0.182631 O\n0.118013 0.817367 0.300645 O\n0.483277 0.182632 0.300645 O\n0.300646 0.483276 0.182632 O\n0.817368 0.699354 0.516722 O\n0.182632 0.699354 0.881985 O\n0.182632 0.300646 0.483276 O\n0.699354 0.516723 0.817367 O\n",
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"structure_string": "Sm2 Er6 S12\n1.0\n0.000000 10.958967 0.013259\n3.926632 0.000000 0.000000\n0.000000 -3.627624 -10.636375\nSm Er S\n2 6 12\ndirect\n0.452199 0.250000 0.805764 Sm\n0.547802 0.750000 0.194237 Sm\n0.338800 0.250000 0.414331 Er\n0.661201 0.750000 0.585670 Er\n0.819251 0.250000 0.997810 Er\n0.180750 0.750000 0.002190 Er\n0.061673 0.250000 0.667537 Er\n0.938328 0.750000 0.332463 Er\n0.104998 0.250000 0.440337 S\n0.895003 0.750000 0.559663 S\n0.979131 0.750000 0.113107 S\n0.020870 0.250000 0.886894 S\n0.616231 0.750000 0.963606 S\n0.304137 0.750000 0.250855 S\n0.417828 0.750000 0.595502 S\n0.582173 0.250000 0.404499 S\n0.238590 0.750000 0.773389 S\n0.695863 0.250000 0.749145 S\n0.383769 0.250000 0.036395 S\n0.761411 0.250000 0.226612 S\n",
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"volume_molar": 13.776063132524492,
"formula_full": "Sm2 Er6 S12",
"formula_reduced": "Sm(ErS2)3",
"formula_anonymous": "AB3C6",
"energy_above_hull": 1.8097788875,
"spacegroup": 11
}
]
}