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{
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"structure_string": "Rb1 Br1 Cl1\n1.0\n7.232421 0.000000 0.000000\n0.000000 7.232421 -0.000000\n0.000000 0.000000 8.603435\nRb Br Cl\n1 1 1\ndirect\n0.000000 0.000000 0.000389 Rb\n0.000000 0.000000 0.354393 Br\n0.000000 0.000000 0.665835 Cl\n",
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{
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"structure_string": "Nb8 Fe2 S16\n1.0\n6.674036 0.000000 0.000000\n-3.337018 5.779885 0.000000\n0.000000 0.000000 11.667544\nNb Fe S\n8 2 16\ndirect\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.493468 0.986937 0.750000 Nb\n0.013064 0.506533 0.750000 Nb\n0.493468 0.506533 0.750000 Nb\n0.506533 0.013064 0.250000 Nb\n0.986937 0.493468 0.250000 Nb\n0.506533 0.493468 0.250000 Nb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.835356 0.670711 0.614409 S\n0.164645 0.835356 0.385590 S\n0.670711 0.835356 0.385590 S\n0.164645 0.329290 0.385590 S\n0.164645 0.835356 0.114410 S\n0.670711 0.835356 0.114410 S\n0.164645 0.329290 0.114410 S\n0.666667 0.333334 0.389453 S\n0.329290 0.164645 0.885590 S\n0.835356 0.670711 0.885590 S\n0.333334 0.666667 0.610547 S\n0.329290 0.164645 0.614409 S\n0.666667 0.333334 0.110547 S\n0.333334 0.666667 0.889452 S\n0.835356 0.164645 0.885590 S\n0.835356 0.164645 0.614409 S\n",
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{
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"structure_string": "P4 Au4 Cl4 F12\n1.0\n4.614935 -0.000000 0.000000\n-0.000000 5.400062 0.000000\n0.000000 0.000000 18.065201\nP Au Cl F\n4 4 4 12\ndirect\n0.493891 0.750000 0.352438 P\n0.993890 0.250000 0.147562 P\n0.506108 0.250000 0.647562 P\n0.006109 0.750000 0.852438 P\n0.349138 0.750000 0.468589 Au\n0.849137 0.250000 0.031411 Au\n0.650861 0.250000 0.531411 Au\n0.150862 0.750000 0.968589 Au\n0.872744 0.250000 0.417249 Cl\n0.372745 0.750000 0.082751 Cl\n0.127255 0.750000 0.582751 Cl\n0.627254 0.250000 0.917249 Cl\n0.384218 0.529100 0.303924 F\n0.820222 0.750000 0.329537 F\n0.320222 0.250000 0.170462 F\n0.179777 0.250000 0.670462 F\n0.679777 0.750000 0.829537 F\n0.384218 0.970899 0.303924 F\n0.884218 0.029100 0.196076 F\n0.615780 0.470899 0.696076 F\n0.115781 0.529100 0.803924 F\n0.615780 0.029100 0.696076 F\n0.115781 0.970899 0.803924 F\n0.884218 0.470899 0.196076 F\n",
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{
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{
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"created_at": "2022-09-04T14:35:56.071482Z",
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"structure_string": "La2 Sc6 B8 O24\n1.0\n4.969314 3.880945 -0.016652\n-4.969314 3.880945 -0.016652\n0.000000 3.171776 11.659142\nLa Sc B O\n2 6 8 24\ndirect\n0.964378 0.035624 0.750000 La\n0.035624 0.964377 0.250000 La\n0.700764 0.201733 0.025605 Sc\n0.299237 0.798269 0.974396 Sc\n0.201733 0.700765 0.525605 Sc\n0.424414 0.575587 0.750000 Sc\n0.575587 0.424414 0.250000 Sc\n0.798268 0.299237 0.474396 Sc\n0.104369 0.493649 0.225690 B\n0.221156 0.271294 0.999554 B\n0.506352 0.895632 0.274310 B\n0.895633 0.506352 0.774310 B\n0.493650 0.104369 0.725690 B\n0.778846 0.728707 0.000446 B\n0.271294 0.221156 0.499554 B\n0.728708 0.778846 0.500446 B\n0.190726 0.007843 0.566715 O\n0.992159 0.809276 0.933285 O\n0.809276 0.992159 0.433285 O\n0.007842 0.190725 0.066715 O\n0.433938 0.892163 0.793963 O\n0.107839 0.566063 0.706037 O\n0.566063 0.107839 0.206037 O\n0.892163 0.433938 0.293963 O\n0.515925 0.704934 0.568486 O\n0.295067 0.484077 0.931514 O\n0.704934 0.515925 0.068486 O\n0.692809 0.169836 0.647235 O\n0.830165 0.307193 0.852766 O\n0.169836 0.692808 0.147235 O\n0.639607 0.868442 0.994471 O\n0.131560 0.360395 0.505529 O\n0.360395 0.131560 0.005529 O\n0.868442 0.639606 0.494471 O\n0.241211 0.355640 0.240883 O\n0.644361 0.758790 0.259117 O\n0.758790 0.644361 0.759117 O\n0.355640 0.241211 0.740883 O\n0.484077 0.295067 0.431514 O\n0.307193 0.830165 0.352766 O\n",
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{
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"updated_at": "2022-09-04T14:37:19.784962Z",
"structure_string": "Sr6 Al4 P8\n1.0\n6.667216 -0.014015 0.085882\n0.074598 8.085080 2.097549\n-0.022967 0.004432 8.353038\nSr Al P\n6 4 8\ndirect\n0.750001 0.598516 0.401485 Sr\n0.039959 0.748299 0.008663 Sr\n0.460041 0.991337 0.251701 Sr\n0.960041 0.251701 0.991337 Sr\n0.539959 0.008663 0.748299 Sr\n0.250000 0.401485 0.598515 Sr\n0.418458 0.418076 0.172261 Al\n0.918458 0.172262 0.418076 Al\n0.581543 0.581924 0.827739 Al\n0.081543 0.827738 0.581924 Al\n0.575590 0.259295 0.420765 P\n0.024160 0.058646 0.705814 P\n0.424411 0.740705 0.579235 P\n0.975840 0.941354 0.294186 P\n0.524161 0.705814 0.058646 P\n0.475840 0.294186 0.941354 P\n0.924411 0.579235 0.740705 P\n0.075590 0.420765 0.259295 P\n",
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"structure_string": "Si4 P8 O28\n1.0\n0.000000 4.765939 0.002752\n6.372252 0.000000 0.000000\n0.000000 -0.014337 -14.825911\nSi P O\n4 8 28\ndirect\n0.750379 0.919281 0.864501 Si\n0.249620 0.419281 0.635500 Si\n0.249621 0.080719 0.135500 Si\n0.750379 0.580718 0.364501 Si\n0.262176 0.892552 0.331923 P\n0.737823 0.392552 0.168077 P\n0.737823 0.107448 0.668077 P\n0.262176 0.607448 0.831923 P\n0.745276 0.693137 0.572452 P\n0.745277 0.806863 0.072452 P\n0.254723 0.306863 0.427548 P\n0.254723 0.193137 0.927548 P\n0.659692 0.833086 0.974708 O\n0.289738 0.061293 0.411444 O\n0.340308 0.166913 0.025292 O\n0.659692 0.666913 0.474708 O\n0.340308 0.333087 0.525292 O\n0.051397 0.637641 0.591145 O\n0.545889 0.584091 0.637507 O\n0.545890 0.915909 0.137507 O\n0.454110 0.415909 0.362493 O\n0.948602 0.137641 0.908855 O\n0.710262 0.561293 0.088556 O\n0.454110 0.084091 0.862493 O\n0.710262 0.938706 0.588556 O\n0.550196 0.705659 0.819779 O\n0.050140 0.761068 0.869197 O\n0.949860 0.261068 0.630803 O\n0.949860 0.238931 0.130803 O\n0.050140 0.738931 0.369197 O\n0.051397 0.862359 0.091145 O\n0.449803 0.205659 0.680221 O\n0.449804 0.294341 0.180221 O\n0.550196 0.794341 0.319779 O\n0.160578 0.494169 0.747827 O\n0.839421 0.994169 0.752173 O\n0.839422 0.505831 0.252173 O\n0.160578 0.005831 0.247828 O\n0.289738 0.438706 0.911444 O\n0.948603 0.362359 0.408855 O\n",
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{
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"structure_string": "Rb2 Ho4 Cu6 S10\n1.0\n3.940326 0.000000 0.000000\n-1.970163 6.948603 -0.000000\n0.000000 0.000000 16.445387\nRb Ho Cu S\n2 4 6 10\ndirect\n0.564718 0.129435 0.250000 Rb\n0.435284 0.870565 0.750000 Rb\n0.307663 0.615323 0.093528 Ho\n0.307663 0.615323 0.406472 Ho\n0.692339 0.384677 0.593529 Ho\n0.692339 0.384677 0.906472 Ho\n0.917198 0.834394 0.538457 Cu\n0.844978 0.689952 0.250000 Cu\n0.155024 0.310047 0.750000 Cu\n0.082803 0.165606 0.461543 Cu\n0.082803 0.165606 0.038457 Cu\n0.917198 0.834394 0.961543 Cu\n0.062000 0.124001 0.884578 S\n0.938001 0.875999 0.384578 S\n0.938001 0.875999 0.115422 S\n0.741872 0.483741 0.750000 S\n0.258130 0.516258 0.250000 S\n0.331738 0.663474 0.930649 S\n0.668264 0.336526 0.069351 S\n0.668264 0.336526 0.430649 S\n0.062000 0.124001 0.615422 S\n0.331738 0.663474 0.569351 S\n",
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{
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"structure_string": "Rb10 Fe2 O8\n1.0\n6.600569 0.000000 0.000000\n0.000000 7.804347 0.000000\n0.000000 0.000000 8.741236\nRb Fe O\n10 2 8\ndirect\n0.265962 0.736434 0.689997 Rb\n0.734038 0.763567 0.810004 Rb\n0.132092 0.500000 0.000000 Rb\n0.734038 0.236434 0.189996 Rb\n0.734038 0.763567 0.189996 Rb\n0.734038 0.236434 0.810004 Rb\n0.265962 0.736434 0.310004 Rb\n0.867908 0.000000 0.500000 Rb\n0.265962 0.263566 0.689997 Rb\n0.265962 0.263566 0.310004 Rb\n0.791422 0.500000 0.500000 Fe\n0.208578 0.000000 0.000000 Fe\n0.369601 0.206946 0.000000 O\n0.951684 0.500000 0.685990 O\n0.630400 0.706946 0.500000 O\n0.630400 0.293055 0.500000 O\n0.951684 0.500000 0.314010 O\n0.048316 0.000000 0.185990 O\n0.369601 0.793055 0.000000 O\n0.048316 0.000000 0.814011 O\n",
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"created_at": "2022-09-04T14:38:43.073276Z",
"updated_at": "2022-09-04T14:38:43.073301Z",
"structure_string": "Ti6 Ga16 Rh7\n1.0\n7.451477 -0.000000 4.302112\n2.483826 7.025320 4.302112\n-0.000000 -0.000000 8.604224\nTi Ga Rh\n6 16 7\ndirect\n0.699085 0.300915 0.300915 Ti\n0.699085 0.300915 0.699084 Ti\n0.699085 0.699085 0.300914 Ti\n0.300916 0.699085 0.699084 Ti\n0.300916 0.699085 0.300915 Ti\n0.300916 0.300915 0.699084 Ti\n0.646798 0.646798 0.646797 Ga\n0.646798 0.646798 0.059607 Ga\n0.646798 0.059607 0.646797 Ga\n0.059608 0.646798 0.646797 Ga\n0.353203 0.353202 0.353202 Ga\n0.353203 0.353202 0.940392 Ga\n0.353203 0.940393 0.353202 Ga\n0.940393 0.353202 0.353202 Ga\n0.876660 0.876659 0.370022 Ga\n0.876660 0.370023 0.876658 Ga\n0.370024 0.876659 0.876658 Ga\n0.123341 0.123341 0.123341 Ga\n0.123341 0.123341 0.629976 Ga\n0.123341 0.629977 0.123341 Ga\n0.629977 0.123341 0.123341 Ga\n0.876660 0.876659 0.876658 Ga\n0.000000 0.500000 -0.000000 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 -0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500001 0.500000 -0.000001 Rh\n0.000000 0.500000 0.499999 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"Rh"
],
"chemical_system": "Ga-Rh-Ti",
"density": 7.82710395920627,
"density_atomic": 0.06438397906897815,
"volume": 450.4226116396236,
"volume_molar": 9.353477133726301,
"formula_full": "Ti6 Ga16 Rh7",
"formula_reduced": "Ti6Ga16Rh7",
"formula_anonymous": "A6B7C16",
"energy_above_hull": 1.5860061448275864,
"spacegroup": 225
}
]
}