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{
"id": "jvasp-57585",
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{
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{
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"updated_at": "2022-09-04T14:38:13.035342Z",
"structure_string": "La6 Mn2 Ga2 S14\n1.0\n10.038149 -0.000000 -0.000000\n-5.019074 8.693291 0.000000\n-0.000000 0.000000 6.123702\nLa Mn Ga S\n6 2 2 14\ndirect\n0.154012 0.373128 0.019041 La\n0.780884 0.154012 0.519040 La\n0.373128 0.219116 0.519040 La\n0.626872 0.780884 0.019041 La\n0.219116 0.845988 0.019041 La\n0.845988 0.626872 0.519040 La\n0.000000 0.000000 0.192959 Mn\n0.000000 0.000000 0.692959 Mn\n0.666667 0.333333 0.096516 Ga\n0.333333 0.666667 0.596515 Ga\n0.477649 0.909962 0.737164 S\n0.567687 0.477648 0.237164 S\n0.909962 0.432313 0.237164 S\n0.090038 0.567686 0.737164 S\n0.432314 0.522352 0.737164 S\n0.522352 0.090038 0.237164 S\n0.089782 0.214243 0.441105 S\n0.910219 0.785756 0.941105 S\n0.875538 0.089782 0.941105 S\n0.124462 0.910218 0.441105 S\n0.333333 0.666667 0.229296 S\n0.214244 0.124462 0.941105 S\n0.785757 0.875538 0.441105 S\n0.666667 0.333333 0.729296 S\n",
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{
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"structure_string": "Na2 Y6 Si2 S14\n1.0\n4.966997 -8.603091 0.000000\n4.966997 8.603091 -0.000000\n0.000000 0.000000 5.734027\nNa Y Si S\n2 6 2 14\ndirect\n0.000000 0.000000 0.965141 Na\n0.000000 0.000000 0.465140 Na\n0.362176 0.231227 0.245848 Y\n0.231227 0.869051 0.745849 Y\n0.869051 0.637824 0.245848 Y\n0.768773 0.130949 0.245848 Y\n0.130949 0.362176 0.745849 Y\n0.637824 0.768773 0.745849 Y\n0.333333 0.666667 0.331361 Si\n0.666667 0.333333 0.831361 Si\n0.477795 0.893075 0.483122 S\n0.893075 0.415281 0.983122 S\n0.584719 0.477795 0.983122 S\n0.522206 0.106926 0.983122 S\n0.333333 0.666667 0.961629 S\n0.666667 0.333333 0.461629 S\n0.834541 0.096879 0.712521 S\n0.106926 0.584719 0.483122 S\n0.737663 0.834542 0.212521 S\n0.096879 0.262338 0.212521 S\n0.415281 0.522206 0.483122 S\n0.262338 0.165459 0.712521 S\n0.903121 0.737663 0.712521 S\n0.165459 0.903121 0.212521 S\n",
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{
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"structure_string": "Dy6 Cu2 Si2 S14\n1.0\n4.934536 -8.546866 -0.000000\n4.934536 8.546866 0.000000\n-0.000000 0.000000 5.684005\nDy Cu Si S\n6 2 2 14\ndirect\n0.771493 0.129079 0.745323 Dy\n0.870922 0.642414 0.745323 Dy\n0.642414 0.771493 0.245323 Dy\n0.129079 0.357586 0.245323 Dy\n0.357586 0.228508 0.745323 Dy\n0.228508 0.870922 0.245323 Dy\n0.000000 0.000000 0.703733 Cu\n0.000000 0.000000 0.203734 Cu\n0.333333 0.666668 0.832297 Si\n0.666668 0.333333 0.332297 Si\n0.835509 0.095124 0.220100 S\n0.666668 0.333333 0.960689 S\n0.105136 0.582571 0.982781 S\n0.582571 0.477435 0.482781 S\n0.522566 0.105136 0.482781 S\n0.095124 0.259617 0.720099 S\n0.164492 0.904877 0.720099 S\n0.477435 0.894865 0.982781 S\n0.740384 0.835509 0.720099 S\n0.259617 0.164492 0.220100 S\n0.894865 0.417430 0.482781 S\n0.333333 0.666668 0.460690 S\n0.904877 0.740384 0.220100 S\n0.417430 0.522566 0.982781 S\n",
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{
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"created_at": "2022-09-04T14:38:18.724017Z",
"updated_at": "2022-09-04T14:38:18.724032Z",
"structure_string": "Ho6 Cu2 Si2 Se14\n1.0\n5.128660 -8.883100 0.000000\n5.128660 8.883100 0.000000\n-0.000000 0.000000 6.010988\nHo Cu Si Se\n6 2 2 14\ndirect\n0.778783 0.643261 0.769616 Ho\n0.643261 0.864479 0.269616 Ho\n0.135521 0.778783 0.269616 Ho\n0.864479 0.221217 0.769616 Ho\n0.356739 0.135521 0.769616 Ho\n0.221217 0.356739 0.269616 Ho\n0.000000 0.000000 0.823493 Cu\n0.000000 0.000000 0.323493 Cu\n0.666667 0.333333 0.181318 Si\n0.333333 0.666667 0.681319 Si\n0.333333 0.666667 0.059628 Se\n0.264037 0.102860 0.304572 Se\n0.521651 0.423713 0.025065 Se\n0.102860 0.838824 0.804573 Se\n0.576287 0.097938 0.025065 Se\n0.838824 0.735964 0.304572 Se\n0.478350 0.576287 0.525065 Se\n0.666667 0.333333 0.559628 Se\n0.897140 0.161176 0.304572 Se\n0.097938 0.521651 0.525065 Se\n0.161176 0.264037 0.804573 Se\n0.423713 0.902062 0.525065 Se\n0.902062 0.478349 0.025065 Se\n0.735964 0.897140 0.804573 Se\n",
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{
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"structure_string": "Tb6 Cu2 Sn2 S14\n1.0\n4.881122 -8.454350 0.000000\n4.881121 8.454351 0.000000\n-0.000000 -0.000000 6.226517\nTb Cu Sn S\n6 2 2 14\ndirect\n0.359955 0.152205 0.274959 Tb\n0.152205 0.792250 0.774959 Tb\n0.792250 0.640045 0.274959 Tb\n0.640045 0.847794 0.774959 Tb\n0.207749 0.359955 0.774959 Tb\n0.847794 0.207749 0.274959 Tb\n0.000000 0.000000 0.663189 Cu\n0.000000 0.000000 0.163188 Cu\n0.666667 0.333333 0.839715 Sn\n0.333333 0.666667 0.339715 Sn\n0.883816 0.147038 0.698824 S\n0.333333 0.666667 0.954374 S\n0.080492 0.520456 0.520859 S\n0.116184 0.852962 0.198824 S\n0.666667 0.333333 0.454374 S\n0.263222 0.116184 0.698824 S\n0.520456 0.439964 0.020859 S\n0.147038 0.263222 0.198824 S\n0.479544 0.560036 0.520859 S\n0.919508 0.479544 0.020859 S\n0.852962 0.736778 0.698824 S\n0.560036 0.080492 0.020859 S\n0.439964 0.919508 0.520859 S\n0.736778 0.883816 0.198824 S\n",
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"structure_string": "Sm6 Cu2 Sn2 S14\n1.0\n4.971103 -8.610202 0.000000\n4.971102 8.610202 0.000000\n0.000000 0.000000 6.199829\nSm Cu Sn S\n6 2 2 14\ndirect\n0.359331 0.147194 0.768902 Sm\n0.852806 0.212137 0.768902 Sm\n0.640669 0.852806 0.268901 Sm\n0.212137 0.359331 0.268901 Sm\n0.787863 0.640669 0.768902 Sm\n0.147194 0.787863 0.268901 Sm\n0.000000 0.000000 0.177554 Cu\n0.000000 0.000000 0.677554 Cu\n0.333333 0.666667 0.836978 Sn\n0.666667 0.333333 0.336978 Sn\n0.850362 0.739874 0.205291 S\n0.666667 0.333333 0.951263 S\n0.739874 0.889512 0.705291 S\n0.333333 0.666667 0.451263 S\n0.917251 0.481160 0.512642 S\n0.082749 0.518840 0.012642 S\n0.260125 0.110488 0.205291 S\n0.889512 0.149637 0.205291 S\n0.110488 0.850362 0.705291 S\n0.518840 0.436091 0.512642 S\n0.149637 0.260125 0.705291 S\n0.436091 0.917251 0.012642 S\n0.481160 0.563909 0.012642 S\n0.563909 0.082749 0.512642 S\n",
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"structure_string": "Er6 Ga2 Ni2 S14\n1.0\n9.437103 0.000000 0.000000\n-4.718552 8.172771 0.000000\n0.000000 -0.000000 6.167127\nEr Ga Ni S\n6 2 2 14\ndirect\n0.840175 0.624483 0.677332 Er\n0.784308 0.159825 0.677332 Er\n0.375517 0.215692 0.677332 Er\n0.159825 0.375517 0.177332 Er\n0.215692 0.840175 0.177332 Er\n0.624483 0.784308 0.177332 Er\n0.333333 0.666667 0.606164 Ga\n0.666667 0.333333 0.106164 Ga\n0.000000 0.000000 0.005979 Ni\n0.000000 0.000000 0.505979 Ni\n0.869241 0.104326 0.270925 S\n0.104326 0.235084 0.770925 S\n0.764916 0.869241 0.770925 S\n0.130759 0.895674 0.770925 S\n0.666667 0.333333 0.472671 S\n0.333333 0.666667 0.972671 S\n0.916862 0.438487 0.945969 S\n0.083138 0.561513 0.445968 S\n0.438487 0.521625 0.445968 S\n0.521625 0.083138 0.945969 S\n0.235084 0.130759 0.270925 S\n0.561513 0.478375 0.945969 S\n0.478375 0.916862 0.445968 S\n0.895674 0.764916 0.270925 S\n",
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"chemical_system": "Er-Ga-Ni-S",
"density": 5.967269601587907,
"density_atomic": 0.050456872097648764,
"volume": 475.6537415468997,
"volume_molar": 11.935224102567043,
"formula_full": "Er6 Ga2 Ni2 S14",
"formula_reduced": "Er3GaNiS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.6926353937499998,
"spacegroup": 173
},
{
"id": "jvasp-111825",
"created_at": "2022-09-04T14:38:52.315353Z",
"updated_at": "2022-09-04T14:38:52.315383Z",
"structure_string": "Ca2 Sm2 Al6 O14\n1.0\n7.781663 -0.007141 0.000000\n-0.076513 7.781290 0.000000\n0.000000 0.000000 5.111727\nCa Sm Al O\n2 2 6 14\ndirect\n0.659283 0.659283 0.483487 Ca\n0.340717 0.340717 0.483487 Ca\n0.837994 0.162006 0.510429 Sm\n0.162006 0.837994 0.510429 Sm\n0.500000 0.000000 0.003762 Al\n0.000000 0.500000 0.003762 Al\n0.854611 0.854611 0.041341 Al\n0.643400 0.356600 0.956817 Al\n0.145389 0.145389 0.041341 Al\n0.356600 0.643400 0.956817 Al\n0.912500 0.662417 0.202355 O\n0.595975 0.157575 0.799983 O\n0.087500 0.337583 0.202355 O\n0.404025 0.842425 0.799983 O\n0.157575 0.595975 0.799983 O\n0.337583 0.087500 0.202355 O\n0.647104 0.352896 0.297661 O\n0.662417 0.912500 0.202355 O\n0.352896 0.647104 0.297661 O\n0.135153 0.135153 0.699458 O\n0.500000 0.500000 0.813188 O\n0.864847 0.864847 0.699458 O\n0.842425 0.404025 0.799983 O\n0.000000 0.000000 0.191557 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Sm",
"Al",
"O"
],
"chemical_system": "Al-Ca-O-Sm",
"density": 4.113571009833318,
"density_atomic": 0.07753958794265255,
"volume": 309.51931312493105,
"volume_molar": 7.766536964903542,
"formula_full": "Ca2 Sm2 Al6 O14",
"formula_reduced": "CaSmAl3O7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.0568310162500003,
"spacegroup": 35
}
]
}