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{
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{
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"structure_string": "La10 Ti8 Fe2 O34\n1.0\n3.972749 0.000000 0.000000\n0.000000 5.557099 0.000000\n0.000000 0.000000 31.470449\nLa Ti Fe O\n10 8 2 34\ndirect\n0.500000 0.519716 0.909537 La\n0.000000 0.548240 0.286765 La\n0.000000 0.451760 0.713235 La\n0.500000 0.480284 0.090463 La\n0.500000 0.048240 0.213235 La\n0.000000 0.500000 0.500000 La\n0.500000 0.951760 0.786765 La\n0.500000 0.000000 0.000000 La\n0.000000 0.019716 0.590463 La\n0.000000 0.980284 0.409537 La\n0.500000 0.014685 0.322179 Ti\n0.500000 0.495010 0.408179 Ti\n0.500000 0.504990 0.591821 Ti\n0.500000 0.985315 0.677821 Ti\n0.000000 0.995010 0.091821 Ti\n0.000000 0.004990 0.908179 Ti\n0.000000 0.485315 0.822179 Ti\n0.000000 0.514685 0.177821 Ti\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.207157 0.553964 O\n0.000000 0.000000 0.500000 O\n0.500000 0.006427 0.915784 O\n0.000000 0.219516 0.787426 O\n0.000000 0.294430 0.224008 O\n0.000000 0.707157 0.946036 O\n0.000000 0.010680 0.671599 O\n0.000000 0.803973 0.035303 O\n0.000000 0.780484 0.212574 O\n0.500000 0.297595 0.637768 O\n0.000000 0.493573 0.415784 O\n0.500000 0.696027 0.535303 O\n0.500000 0.500000 0.000000 O\n0.000000 0.202405 0.137768 O\n0.500000 0.303973 0.464697 O\n0.000000 0.292843 0.053964 O\n0.500000 0.810054 0.621268 O\n0.500000 0.702405 0.362232 O\n0.000000 0.797595 0.862232 O\n0.000000 0.196027 0.964697 O\n0.500000 0.489320 0.171599 O\n0.500000 0.280484 0.287426 O\n0.500000 0.189946 0.378732 O\n0.500000 0.993573 0.084216 O\n0.000000 0.689946 0.121268 O\n0.000000 0.705570 0.775992 O\n0.000000 0.506427 0.584216 O\n0.500000 0.794430 0.275992 O\n0.500000 0.719516 0.712574 O\n0.500000 0.510680 0.828401 O\n0.000000 0.310054 0.878732 O\n0.500000 0.205570 0.724008 O\n0.000000 0.989320 0.328401 O\n0.500000 0.792843 0.446036 O\n",
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{
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{
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"structure_string": "Ti6 Pb10 F38\n1.0\n-7.385078 7.385078 3.926969\n7.385078 -7.385078 3.926969\n7.385078 7.385078 -3.926969\nTi Pb F\n6 10 38\ndirect\n0.610632 0.783365 0.500000 Ti\n0.283365 0.110632 0.500000 Ti\n0.783365 0.283365 0.172732 Ti\n0.110632 0.610632 0.827268 Ti\n0.749072 0.749072 0.000000 Ti\n0.249072 0.249072 0.000000 Ti\n0.128356 0.832768 0.166237 Pb\n0.666531 0.962118 0.833763 Pb\n0.832768 0.666531 0.704413 Pb\n0.628356 0.462118 0.295587 Pb\n0.962118 0.128356 0.295587 Pb\n0.166531 0.332768 0.704413 Pb\n0.332768 0.628356 0.166237 Pb\n0.462118 0.166531 0.833763 Pb\n0.284199 0.784199 0.500000 Pb\n0.784199 0.284199 0.500000 Pb\n0.604495 0.957132 0.500000 F\n0.457132 0.104495 0.500000 F\n0.957132 0.457132 0.352637 F\n0.104495 0.604495 0.647363 F\n0.843312 0.471467 0.754385 F\n0.717081 0.088926 0.245615 F\n0.471467 0.717081 0.628155 F\n0.343312 0.588926 0.371845 F\n0.088926 0.843312 0.371845 F\n0.217081 0.971467 0.628155 F\n0.971467 0.343312 0.754385 F\n0.588926 0.217081 0.245615 F\n0.140839 0.146267 0.500000 F\n0.646267 0.640839 0.500000 F\n0.146267 0.646267 0.005428 F\n0.640839 0.140839 0.994572 F\n0.015764 0.289859 0.500000 F\n0.789859 0.515764 0.500000 F\n0.289859 0.789859 0.274095 F\n0.515764 0.015764 0.725905 F\n0.999265 0.999265 0.000000 F\n0.499265 0.499265 0.000000 F\n0.813897 0.636952 0.935853 F\n0.701099 0.878045 0.064147 F\n0.636952 0.701099 0.823054 F\n0.313897 0.378045 0.176946 F\n0.878045 0.813897 0.176946 F\n0.201099 0.136952 0.823054 F\n0.136952 0.313897 0.935853 F\n0.378045 0.201099 0.064147 F\n0.845535 0.499518 0.145124 F\n0.354394 0.700411 0.854876 F\n0.499518 0.354394 0.653983 F\n0.345535 0.200411 0.346017 F\n0.700411 0.845535 0.346017 F\n0.854394 0.999518 0.653983 F\n0.999518 0.345535 0.145124 F\n0.200411 0.854394 0.854876 F\n",
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{
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{
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"structure_string": "K6 Zn8 As6 O34\n1.0\n-5.495191 5.526179 7.909501\n5.495191 -5.526179 7.909501\n5.495191 5.526179 -7.909501\nK Zn As O\n6 8 6 34\ndirect\n0.979836 0.028728 0.504506 K\n0.525382 0.025382 0.500000 K\n0.524222 0.475331 0.495494 K\n0.479836 0.975331 0.951108 K\n0.025382 0.525382 0.500000 K\n0.024222 0.528728 0.048892 K\n0.572873 0.718976 0.144871 Zn\n0.574105 0.428003 0.855129 Zn\n0.279594 0.427955 0.853987 Zn\n0.573968 0.425606 0.146013 Zn\n0.779594 0.925606 0.851639 Zn\n0.072873 0.928003 0.853898 Zn\n0.074105 0.218976 0.146102 Zn\n0.073968 0.927955 0.148361 Zn\n0.750216 0.750216 0.000000 As\n0.751066 0.751490 0.499875 As\n0.251066 0.751191 0.999576 As\n0.251615 0.251191 0.500125 As\n0.751615 0.251490 0.000424 As\n0.250216 0.250216 0.000000 As\n0.499522 0.499522 0.000000 O\n0.999522 0.999522 0.000000 O\n0.422309 0.796462 0.174819 O\n0.626305 0.802767 0.051156 O\n0.753556 0.800501 0.376259 O\n0.621643 0.247490 0.825181 O\n0.751611 0.575149 0.948844 O\n0.424242 0.377297 0.623741 O\n0.201931 0.577998 0.820339 O\n0.199407 0.376400 0.951968 O\n0.205505 0.246964 0.625221 O\n0.757659 0.381591 0.179661 O\n0.424432 0.247439 0.048032 O\n0.621743 0.580284 0.374779 O\n0.705505 0.080284 0.958542 O\n0.701931 0.881591 0.623933 O\n0.699407 0.747439 0.823007 O\n0.253556 0.877297 0.953055 O\n0.922309 0.747490 0.625847 O\n0.126305 0.075149 0.823538 O\n0.924242 0.300501 0.046945 O\n0.121643 0.296462 0.374153 O\n0.251611 0.302767 0.176462 O\n0.121743 0.746964 0.041458 O\n0.257659 0.077998 0.376067 O\n0.924432 0.876400 0.176993 O\n0.311199 0.000278 0.640535 O\n0.359743 0.670664 0.359465 O\n0.000673 0.686872 0.341729 O\n0.345143 0.658944 0.658271 O\n0.500673 0.158944 0.313801 O\n0.811199 0.170664 0.310920 O\n0.859743 0.500278 0.689080 O\n0.845143 0.186872 0.686199 O\n",
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"density": 2.8059600844762476,
"density_atomic": 0.0929298370887588,
"volume": 581.0835539120092,
"volume_molar": 6.4803091758873475,
"formula_full": "Li8 Cu4 C8 S2 O32",
"formula_reduced": "Li4Cu2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -367.2671314,
"energy_per_atom": -6.801243174074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.2831314,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.683000Z",
"spacegroup": 70
}
]
}