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{
"id": "mp-1112958",
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{
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{
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"structure_string": "K28 Fe16 Te32\n1.0\n8.796618 0.000000 0.000000\n0.000000 17.234964 0.000000\n0.000000 0.000000 17.364415\nK Fe Te\n28 16 32\ndirect\n0.756708 0.510842 0.009807 K\n0.743292 0.010842 0.490193 K\n0.743292 0.489158 0.509807 K\n0.756708 0.989158 0.990193 K\n0.243292 0.489158 0.990193 K\n0.256708 0.989158 0.509807 K\n0.256708 0.510842 0.490193 K\n0.243292 0.010842 0.009807 K\n0.819356 0.749605 0.241327 K\n0.680644 0.249605 0.258673 K\n0.680644 0.250395 0.741327 K\n0.819356 0.750395 0.758673 K\n0.180644 0.250395 0.758673 K\n0.319356 0.750395 0.741327 K\n0.319356 0.749605 0.258673 K\n0.180644 0.249605 0.241327 K\n0.796227 0.500812 0.266207 K\n0.703773 0.000812 0.233793 K\n0.703773 0.499188 0.766207 K\n0.796227 0.999188 0.733793 K\n0.203773 0.499188 0.733793 K\n0.296227 0.999188 0.766207 K\n0.296227 0.500812 0.233793 K\n0.203773 0.000812 0.266207 K\n0.779022 0.750000 0.000000 K\n0.720978 0.250000 0.500000 K\n0.220978 0.250000 0.000000 K\n0.279022 0.750000 0.500000 K\n0.884135 0.700245 0.445700 Fe\n0.615865 0.200245 0.054300 Fe\n0.615865 0.299755 0.945700 Fe\n0.884135 0.799755 0.554300 Fe\n0.115865 0.299755 0.554300 Fe\n0.384135 0.799755 0.945700 Fe\n0.384135 0.700245 0.054300 Fe\n0.115865 0.200245 0.445700 Fe\n0.674989 0.804625 0.449692 Fe\n0.825011 0.304625 0.050308 Fe\n0.825011 0.195375 0.949692 Fe\n0.674989 0.695375 0.550308 Fe\n0.325011 0.195375 0.550308 Fe\n0.174989 0.695375 0.949692 Fe\n0.174989 0.804625 0.050308 Fe\n0.325011 0.304625 0.449692 Fe\n0.606595 0.662723 0.406421 Te\n0.893405 0.162723 0.093579 Te\n0.893405 0.337277 0.906421 Te\n0.606595 0.837277 0.593579 Te\n0.393405 0.337277 0.593579 Te\n0.106595 0.837277 0.906421 Te\n0.106595 0.662723 0.093579 Te\n0.393405 0.162723 0.406421 Te\n0.953858 0.845681 0.414225 Te\n0.546142 0.345681 0.085775 Te\n0.546142 0.154319 0.914225 Te\n0.953858 0.654319 0.585775 Te\n0.046142 0.154319 0.585775 Te\n0.453858 0.654319 0.914225 Te\n0.453858 0.845681 0.085775 Te\n0.046142 0.345681 0.414225 Te\n0.564583 0.623860 0.144401 Te\n0.935417 0.123860 0.355599 Te\n0.935417 0.376140 0.644401 Te\n0.564583 0.876140 0.855599 Te\n0.435417 0.376140 0.855599 Te\n0.064583 0.876140 0.644401 Te\n0.064583 0.623860 0.355599 Te\n0.435417 0.123860 0.144401 Te\n0.992221 0.892970 0.128368 Te\n0.507779 0.392970 0.371632 Te\n0.507779 0.107030 0.628368 Te\n0.992221 0.607030 0.871632 Te\n0.007779 0.107030 0.871632 Te\n0.492221 0.607030 0.628368 Te\n0.492221 0.892970 0.371632 Te\n0.007779 0.392970 0.128368 Te\n",
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{
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"structure_string": "Ba4 Al8 Si8\n1.0\n4.261700 0.000000 0.000000\n0.000000 10.141215 0.000000\n0.000000 0.000000 10.944222\nBa Al Si\n4 8 8\ndirect\n0.250000 0.247783 0.174768 Ba\n0.750000 0.752217 0.825232 Ba\n0.250000 0.747783 0.325232 Ba\n0.750000 0.252217 0.674768 Ba\n0.250000 0.600680 0.047359 Al\n0.750000 0.399320 0.952641 Al\n0.250000 0.100680 0.452641 Al\n0.750000 0.899320 0.547359 Al\n0.250000 0.541634 0.618661 Al\n0.750000 0.458366 0.381339 Al\n0.250000 0.041634 0.881339 Al\n0.750000 0.958366 0.118661 Al\n0.250000 0.976012 0.655985 Si\n0.750000 0.023988 0.344015 Si\n0.250000 0.476012 0.844015 Si\n0.750000 0.523988 0.155985 Si\n0.250000 0.354767 0.458661 Si\n0.750000 0.645233 0.541339 Si\n0.250000 0.854767 0.041339 Si\n0.750000 0.145233 0.958661 Si\n",
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{
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{
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"id": "mp-1189767",
"created_at": "2022-09-04T14:41:54.482357Z",
"structure_string": "La10 Tl6\n1.0\n0.000000 0.000000 -6.392902\n-6.438540 -6.438540 -3.196451\n-6.438540 6.438540 -3.196451\nLa Tl\n10 6\ndirect\n0.221188 0.696170 0.861455 La\n0.778812 0.303830 0.138545 La\n0.278812 0.138545 0.303830 La\n0.721188 0.861455 0.696170 La\n0.082642 0.138545 0.696170 La\n0.917358 0.861455 0.303830 La\n0.582642 0.696170 0.138545 La\n0.417358 0.303830 0.861455 La\n0.750000 0.500000 0.500000 La\n0.250000 0.500000 0.500000 La\n0.663385 0.173229 0.500000 Tl\n0.336615 0.826771 0.500000 Tl\n0.836615 0.500000 0.826771 Tl\n0.163385 0.500000 0.173229 Tl\n0.250000 0.000000 0.000000 Tl\n0.750000 0.000000 0.000000 Tl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"La",
"Tl"
],
"chemical_system": "La-Tl",
"density": 8.193638940721323,
"density_atomic": 0.03018680461387124,
"volume": 530.0329135415607,
"volume_molar": 19.949580079876178,
"formula_full": "La10 Tl6",
"formula_reduced": "La5Tl3",
"formula_anonymous": "A3B5",
"energy": -69.13919712,
"energy_per_atom": -4.32119982,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.13919712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9124903,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.126000Z",
"spacegroup": 140
},
{
"id": "mp-28002",
"created_at": "2022-09-04T14:42:42.742659Z",
"structure_string": "Rb3 Mn2 Br7\n1.0\n-2.704192 2.704192 13.905905\n2.704192 -2.704192 13.905905\n2.704192 2.704192 -13.905905\nRb Mn Br\n3 2 7\ndirect\n0.180824 0.180824 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.819176 0.819176 0.000000 Rb\n0.400082 0.400082 0.000000 Mn\n0.599918 0.599918 0.000000 Mn\n0.904080 0.404080 0.500000 Br\n0.404080 0.904080 0.500000 Br\n0.305558 0.305558 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.694442 0.694442 0.000000 Br\n0.095920 0.595920 0.500000 Br\n0.595920 0.095920 0.500000 Br\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"Br"
],
"chemical_system": "Br-Mn-Rb",
"density": 3.778693451457324,
"density_atomic": 0.02950169367548678,
"volume": 406.75630802752545,
"volume_molar": 20.41286451633063,
"formula_full": "Rb3 Mn2 Br7",
"formula_reduced": "Rb3Mn2Br7",
"formula_anonymous": "A2B3C7",
"energy": -51.85333345000001,
"energy_per_atom": -4.321111120833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.11533345,
"band_gap": 1.129,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9873922,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.199000Z",
"spacegroup": 139
}
]
}