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"structure_string": "Ba4 V4 Cl4 O12\n1.0\n5.304803 -0.000000 0.000000\n0.000000 7.388706 0.000000\n-0.000000 -0.000000 10.541513\nBa V Cl O\n4 4 4 12\ndirect\n0.750000 0.596578 0.304253 Ba\n0.250000 0.403422 0.695747 Ba\n0.250000 0.096578 0.195747 Ba\n0.750000 0.903423 0.804252 Ba\n0.250000 0.951226 0.543246 V\n0.250000 0.548775 0.043246 V\n0.750000 0.048775 0.456754 V\n0.750000 0.451226 0.956753 V\n0.250000 0.075231 0.896080 Cl\n0.750000 0.575232 0.603919 Cl\n0.750000 0.924769 0.103920 Cl\n0.250000 0.424769 0.396080 Cl\n0.250000 0.783741 0.646014 O\n0.991993 0.404149 0.093642 O\n0.491993 0.904149 0.406358 O\n0.508006 0.095852 0.593642 O\n0.008007 0.904149 0.406358 O\n0.750000 0.283741 0.853986 O\n0.250000 0.716259 0.146014 O\n0.491993 0.595852 0.906358 O\n0.508006 0.404149 0.093642 O\n0.991993 0.095852 0.593642 O\n0.750000 0.216259 0.353986 O\n0.008007 0.595852 0.906358 O\n",
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"structure_string": "Te6 Mo2 W2 S2\n1.0\n3.462397 -0.000002 0.000002\n-1.731199 2.998521 -0.000010\n0.000029 -0.000127 38.727159\nTe Mo W S\n6 2 2 2\ndirect\n0.333363 0.666727 0.329546 Te\n0.666641 0.333278 0.046334 Te\n0.666642 0.333281 0.421899 Te\n0.666646 0.333292 0.141745 Te\n0.666649 0.333297 0.518054 Te\n0.333355 0.666713 0.234009 Te\n0.333309 0.666617 0.093990 Mo\n0.666693 0.333388 0.281792 Mo\n0.333311 0.666621 0.469959 W\n0.666686 0.333373 0.657179 W\n0.333356 0.666714 0.695628 S\n0.333349 0.666697 0.618616 S\n",
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"structure_string": "Bi4 Te4 I4 O12\n1.0\n7.100558 0.000000 0.000000\n0.000000 7.809202 -2.012399\n0.000000 0.032756 9.144858\nBi Te I O\n4 4 4 12\ndirect\n0.133426 0.672709 0.405855 Bi\n0.866574 0.327291 0.594146 Bi\n0.633426 0.827291 0.594145 Bi\n0.366574 0.172710 0.405855 Bi\n0.820261 0.993294 0.261175 Te\n0.179739 0.006706 0.738825 Te\n0.679739 0.493295 0.261175 Te\n0.320261 0.506706 0.738825 Te\n0.659710 0.145802 0.869862 I\n0.840291 0.645802 0.869862 I\n0.340290 0.854198 0.130138 I\n0.159710 0.354198 0.130138 I\n0.879710 0.770782 0.287116 O\n0.506705 0.375001 0.611034 O\n0.651691 0.031341 0.434773 O\n0.151690 0.468660 0.565227 O\n0.120290 0.229218 0.712885 O\n0.006705 0.124999 0.388967 O\n0.348310 0.968659 0.565227 O\n0.993296 0.875001 0.611034 O\n0.620290 0.270782 0.287116 O\n0.848310 0.531341 0.434773 O\n0.493296 0.624999 0.388966 O\n0.379710 0.729218 0.712884 O\n",
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"structure_string": "Rb4 Cu4 Te4 S12\n1.0\n10.570131 0.000000 0.000000\n-0.000000 7.103955 2.022549\n-0.000000 0.003138 8.083214\nRb Cu Te S\n4 4 4 12\ndirect\n0.239847 0.474456 0.883383 Rb\n0.760153 0.525545 0.116617 Rb\n0.739847 0.525545 0.616616 Rb\n0.260153 0.474456 0.383383 Rb\n0.249507 0.914661 0.520336 Cu\n0.750493 0.085340 0.479663 Cu\n0.749507 0.085340 0.979663 Cu\n0.250493 0.914661 0.020336 Cu\n0.999171 0.063928 0.732935 Te\n0.000828 0.936073 0.267064 Te\n0.499171 0.936074 0.767064 Te\n0.500828 0.063927 0.232936 Te\n0.938116 0.263260 0.914804 S\n0.060201 0.738542 0.548604 S\n0.939799 0.261459 0.451395 S\n0.560201 0.261459 0.951395 S\n0.439799 0.738542 0.048605 S\n0.729921 0.892978 0.776180 S\n0.270079 0.107023 0.223819 S\n0.229921 0.107023 0.723819 S\n0.770079 0.892978 0.276181 S\n0.438116 0.736741 0.585195 S\n0.561884 0.263260 0.414805 S\n0.061884 0.736741 0.085195 S\n",
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"nelements": 4,
"elements": [
"Tm",
"Se",
"O",
"F"
],
"chemical_system": "F-O-Se-Tm",
"density": 6.679713778666059,
"density_atomic": 0.07664785685568512,
"volume": 313.12030087400774,
"volume_molar": 7.8568938611534405,
"formula_full": "Tm4 Se4 O12 F4",
"formula_reduced": "TmSeO3F",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.387531399861111,
"spacegroup": 14
}
]
}