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{
"id": "mp-2292",
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"structure_string": "La16 O24\n1.0\n-5.700929 5.700929 5.700929\n5.700929 -5.700929 5.700929\n5.700929 5.700929 -5.700929\nLa O\n16 24\ndirect\n0.720958 0.470958 0.250000 La\n0.750000 0.779042 0.029042 La\n0.029042 0.750000 0.779042 La\n0.250000 0.720958 0.470958 La\n0.470958 0.250000 0.720958 La\n0.779042 0.029042 0.750000 La\n0.279042 0.529042 0.750000 La\n0.250000 0.220958 0.970958 La\n0.970958 0.250000 0.220958 La\n0.750000 0.279042 0.529042 La\n0.529042 0.750000 0.279042 La\n0.220958 0.970958 0.250000 La\n0.500000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.500000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.489462 0.758888 0.026684 O\n0.267796 0.741112 0.230574 O\n0.010538 0.037222 0.269426 O\n0.462778 0.473316 0.232204 O\n0.473316 0.232204 0.462778 O\n0.026684 0.489462 0.758888 O\n0.741112 0.230574 0.267796 O\n0.269426 0.010538 0.037222 O\n0.758888 0.026684 0.489462 O\n0.230574 0.267796 0.741112 O\n0.037222 0.269426 0.010538 O\n0.232204 0.462778 0.473316 O\n0.510538 0.241112 0.973316 O\n0.732204 0.258888 0.769426 O\n0.989462 0.962778 0.730574 O\n0.537222 0.526684 0.767796 O\n0.767796 0.537222 0.526684 O\n0.962778 0.730574 0.989462 O\n0.769426 0.732204 0.258888 O\n0.241112 0.973316 0.510538 O\n0.730574 0.989462 0.962778 O\n0.258888 0.769426 0.732204 O\n0.973316 0.510538 0.241112 O\n0.526684 0.767796 0.537222 O\n",
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{
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{
"id": "mp-866075",
"created_at": "2022-09-04T14:39:09.896430Z",
"structure_string": "Mg1 Ta1 Ir2\n1.0\n0.000000 3.164159 3.164159\n3.164159 0.000000 3.164159\n3.164159 3.164159 0.000000\nMg Ta Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
"id": "mp-1104856",
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"structure_string": "La6 Pt8\n1.0\n4.469437 -6.960589 0.000000\n4.469437 6.960589 0.000000\n-6.370810 0.000000 5.276216\nLa Pt\n6 8\ndirect\n0.405351 0.029474 0.281601 La\n0.029474 0.281601 0.405351 La\n0.281601 0.405351 0.029474 La\n0.594649 0.970526 0.718399 La\n0.970526 0.718399 0.594649 La\n0.718399 0.594649 0.970526 La\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.222237 0.058751 0.552571 Pt\n0.058751 0.552571 0.222237 Pt\n0.552571 0.222237 0.058751 Pt\n0.777763 0.941249 0.447429 Pt\n0.941249 0.447429 0.777763 Pt\n0.447429 0.777763 0.941249 Pt\n",
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"volume": 328.28525220493884,
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"formula_full": "La6 Pt8",
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{
"id": "mp-1219519",
"created_at": "2022-09-04T14:39:09.900553Z",
"structure_string": "Re2 W4 C2\n1.0\n1.488327 -2.577859 0.000000\n1.488327 2.577859 0.000000\n0.000000 0.000000 13.973297\nRe W C\n2 4 2\ndirect\n0.333333 0.666667 0.593599 Re\n0.333333 0.666667 0.913197 Re\n0.000000 0.000000 0.071463 W\n0.000000 0.000000 0.415817 W\n0.000000 0.000000 0.756656 W\n0.333333 0.666667 0.248341 W\n0.666667 0.333333 0.160779 C\n0.666667 0.333333 0.506814 C\n",
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"formula_full": "Re2 W4 C2",
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{
"id": "mp-697840",
"created_at": "2022-09-04T14:39:09.904483Z",
"structure_string": "Ba3 La7 Ti3 Cr7 O30\n1.0\n5.608671 0.000000 0.000000\n-0.064272 7.952566 0.000000\n-2.778209 -3.967917 14.008729\nBa La Ti Cr O\n3 7 3 7 30\ndirect\n0.502521 0.751886 0.001435 Ba\n0.501866 0.248552 0.001729 Ba\n0.899778 0.649179 0.796539 Ba\n0.898522 0.144854 0.799755 La\n0.303595 0.549499 0.596710 La\n0.698974 0.950165 0.396770 La\n0.100792 0.350524 0.205480 La\n0.296100 0.045929 0.599134 La\n0.704196 0.451784 0.404233 La\n0.109634 0.852973 0.201684 La\n0.998494 0.001271 0.000346 Ti\n0.006019 0.498900 0.003899 Ti\n0.402933 0.392888 0.797325 Ti\n0.394897 0.900449 0.797174 Cr\n0.797546 0.296846 0.596813 Cr\n0.800832 0.798789 0.596523 Cr\n0.200489 0.700322 0.400466 Cr\n0.201365 0.199956 0.401151 Cr\n0.606565 0.101048 0.203323 Cr\n0.599477 0.602592 0.203763 Cr\n0.182916 0.445411 0.891675 O\n0.994407 0.247108 0.990691 O\n0.716051 0.946879 0.893322 O\n0.558332 0.868384 0.683807 O\n0.695749 0.457571 0.902958 O\n0.389529 0.633027 0.777957 O\n0.403890 0.154451 0.805508 O\n0.122095 0.317422 0.687668 O\n0.206034 0.948637 0.905686 O\n0.956963 0.269648 0.484398 O\n0.075714 0.895906 0.707650 O\n0.788469 0.035711 0.571230 O\n0.803070 0.553737 0.607831 O\n0.530357 0.712512 0.482548 O\n0.624041 0.316556 0.706472 O\n0.347845 0.664337 0.285047 O\n0.467899 0.288872 0.514124 O\n0.182490 0.437903 0.376593 O\n0.217849 0.961622 0.423762 O\n0.934977 0.111719 0.287567 O\n0.053269 0.728910 0.515627 O\n0.798073 0.061145 0.097596 O\n0.868757 0.686375 0.317378 O\n0.581373 0.847385 0.194899 O\n0.624977 0.362861 0.225545 O\n0.303242 0.531892 0.096100 O\n0.446097 0.137698 0.316680 O\n0.277053 0.075146 0.114364 O\n0.010111 0.756377 0.014212 O\n0.838138 0.543526 0.113468 O\n",
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"formula_full": "Ba3 La7 Ti3 Cr7 O30",
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{
"id": "mp-1025065",
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"structure_string": "La1 Mn2 Ni3\n1.0\n2.597126 -4.498354 0.000000\n2.597126 4.498354 0.000000\n0.000000 0.000000 3.996973\nLa Mn Ni\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.333333 0.666667 0.000000 Mn\n0.666667 0.333333 0.000000 Mn\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n",
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{
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{
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{
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{
"id": "mp-558270",
"created_at": "2022-09-04T14:39:09.920358Z",
"structure_string": "Al8 S40 N40 Cl32\n1.0\n9.903770 0.000000 0.000000\n0.000000 14.336760 0.000000\n0.000000 0.000000 21.484999\nAl S N Cl\n8 40 40 32\ndirect\n0.944459 0.250000 0.370486 Al\n0.055541 0.750000 0.629514 Al\n0.444459 0.250000 0.129514 Al\n0.466333 0.750000 0.380752 Al\n0.966333 0.750000 0.119248 Al\n0.033667 0.250000 0.880752 Al\n0.555541 0.750000 0.870486 Al\n0.533667 0.250000 0.619248 Al\n0.412338 0.394810 0.368710 S\n0.572047 0.893556 0.046558 S\n0.912338 0.105190 0.131290 S\n0.518600 0.101633 0.822072 S\n0.018600 0.398367 0.677928 S\n0.072047 0.893556 0.453442 S\n0.412338 0.105190 0.368710 S\n0.087662 0.605190 0.868710 S\n0.199211 0.509799 0.979449 S\n0.199211 0.990201 0.979449 S\n0.927953 0.393556 0.546558 S\n0.699211 0.990201 0.520551 S\n0.572047 0.606444 0.046558 S\n0.087662 0.894810 0.868710 S\n0.794890 0.969294 0.728061 S\n0.300789 0.490201 0.479449 S\n0.427953 0.393556 0.953442 S\n0.427953 0.106444 0.953442 S\n0.705110 0.030706 0.228061 S\n0.587662 0.605190 0.631290 S\n0.018600 0.101633 0.677928 S\n0.518600 0.398367 0.822072 S\n0.205110 0.469294 0.271939 S\n0.981400 0.601633 0.322072 S\n0.912338 0.394810 0.131290 S\n0.800789 0.009799 0.020551 S\n0.481400 0.898367 0.177928 S\n0.072047 0.606444 0.453442 S\n0.705110 0.469294 0.228061 S\n0.981400 0.898367 0.322072 S\n0.927953 0.106444 0.546558 S\n0.294890 0.530706 0.771939 S\n0.587662 0.894810 0.631290 S\n0.794890 0.530706 0.728061 S\n0.205110 0.030706 0.271939 S\n0.800789 0.490201 0.020551 S\n0.294890 0.969294 0.771939 S\n0.300789 0.009799 0.479449 S\n0.481400 0.601633 0.177928 S\n0.699211 0.509799 0.520551 S\n0.589439 0.965649 0.205362 N\n0.313740 0.467177 0.936101 N\n0.605838 0.573983 0.561169 N\n0.186770 0.932272 0.818297 N\n0.514585 0.127042 0.893684 N\n0.313740 0.032823 0.936101 N\n0.813740 0.032823 0.563899 N\n0.186770 0.567728 0.818297 N\n0.014585 0.127042 0.606316 N\n0.313230 0.432272 0.318297 N\n0.605838 0.926017 0.561169 N\n0.410561 0.034351 0.794638 N\n0.813740 0.467177 0.563899 N\n0.089439 0.534351 0.294638 N\n0.894162 0.426017 0.061169 N\n0.514585 0.372958 0.893684 N\n0.910561 0.034351 0.705362 N\n0.105838 0.573983 0.938831 N\n0.894162 0.073983 0.061169 N\n0.394162 0.073983 0.438831 N\n0.485415 0.872958 0.106316 N\n0.686260 0.532823 0.063899 N\n0.910561 0.465649 0.705362 N\n0.985415 0.627042 0.393684 N\n0.813230 0.067728 0.181703 N\n0.186260 0.532823 0.436101 N\n0.985415 0.872958 0.393684 N\n0.014585 0.372958 0.606316 N\n0.589439 0.534351 0.205362 N\n0.186260 0.967177 0.436101 N\n0.686770 0.932272 0.681703 N\n0.313230 0.067728 0.318297 N\n0.686770 0.567728 0.681703 N\n0.686260 0.967177 0.063899 N\n0.813230 0.432272 0.181703 N\n0.410561 0.465649 0.794638 N\n0.394162 0.426017 0.438831 N\n0.485415 0.627042 0.106316 N\n0.089439 0.965649 0.294638 N\n0.105838 0.926017 0.938831 N\n0.412009 0.126216 0.630595 Cl\n0.805977 0.750000 0.187956 Cl\n0.087991 0.626216 0.130595 Cl\n0.375243 0.750000 0.472275 Cl\n0.875243 0.750000 0.027725 Cl\n0.882112 0.750000 0.568220 Cl\n0.673489 0.874491 0.888222 Cl\n0.826511 0.374491 0.388222 Cl\n0.912009 0.126216 0.869405 Cl\n0.173489 0.625509 0.611778 Cl\n0.587991 0.873784 0.369405 Cl\n0.912009 0.373784 0.869405 Cl\n0.987781 0.750000 0.724955 Cl\n0.382112 0.750000 0.931780 Cl\n0.694023 0.250000 0.687956 Cl\n0.012219 0.250000 0.275045 Cl\n0.412009 0.373784 0.630595 Cl\n0.826511 0.125509 0.388222 Cl\n0.087991 0.873784 0.130595 Cl\n0.624757 0.250000 0.527725 Cl\n0.194023 0.250000 0.812044 Cl\n0.673489 0.625509 0.888222 Cl\n0.117888 0.250000 0.431780 Cl\n0.326511 0.374491 0.111778 Cl\n0.512219 0.250000 0.224955 Cl\n0.124757 0.250000 0.972275 Cl\n0.173489 0.874491 0.611778 Cl\n0.305977 0.750000 0.312044 Cl\n0.326511 0.125509 0.111778 Cl\n0.587991 0.626216 0.369405 Cl\n0.617888 0.250000 0.068220 Cl\n0.487781 0.750000 0.775045 Cl\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Al",
"S",
"N",
"Cl"
],
"chemical_system": "Al-Cl-N-S",
"density": 1.7381631453758561,
"density_atomic": 0.039336376054707245,
"volume": 3050.6114704900483,
"volume_molar": 15.309343066134716,
"formula_full": "Al8 S40 N40 Cl32",
"formula_reduced": "AlS5N5Cl4",
"formula_anonymous": "AB4C5D5",
"energy": -638.00862195,
"energy_per_atom": -5.31673851625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -603.92062195,
"band_gap": 2.1913,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0173746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.133000Z",
"spacegroup": 62
}
]
}