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{
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{
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{
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"created_at": "2022-09-04T14:47:27.491191Z",
"structure_string": "Nb6 Te2 Cl14\n1.0\n3.492851 -6.049795 0.000000\n3.492851 6.049795 0.000000\n0.000000 0.000000 13.792090\nNb Te Cl\n6 2 14\ndirect\n0.526912 0.473088 0.758635 Nb\n0.526912 0.053823 0.758635 Nb\n0.473088 0.526912 0.241365 Nb\n0.473088 0.946177 0.241365 Nb\n0.053823 0.526912 0.241365 Nb\n0.946177 0.473088 0.758635 Nb\n0.666667 0.333333 0.603397 Te\n0.333333 0.666667 0.396603 Te\n0.832472 0.167528 0.334558 Cl\n0.832472 0.664944 0.334558 Cl\n0.335056 0.167528 0.334558 Cl\n0.664944 0.832472 0.665442 Cl\n0.167528 0.335056 0.665442 Cl\n0.167528 0.832472 0.665442 Cl\n0.169325 0.830675 0.126349 Cl\n0.169325 0.338651 0.126349 Cl\n0.333333 0.666667 0.858239 Cl\n0.666667 0.333333 0.141761 Cl\n0.830675 0.169325 0.873651 Cl\n0.830675 0.661349 0.873651 Cl\n0.338651 0.169325 0.873651 Cl\n0.661349 0.830675 0.126349 Cl\n",
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{
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{
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"created_at": "2022-09-04T14:42:26.714030Z",
"structure_string": "Li4 Eu4 Sb4\n1.0\n4.801489 0.000000 0.000000\n0.000000 7.895749 0.000000\n0.000000 0.000000 8.386095\nLi Eu Sb\n4 4 4\ndirect\n0.250000 0.163281 0.922658 Li\n0.250000 0.663281 0.577342 Li\n0.750000 0.836719 0.077342 Li\n0.750000 0.336719 0.422658 Li\n0.250000 0.003615 0.290140 Eu\n0.250000 0.503615 0.209860 Eu\n0.750000 0.996385 0.709860 Eu\n0.750000 0.496385 0.790140 Eu\n0.250000 0.274919 0.592826 Sb\n0.250000 0.774919 0.907174 Sb\n0.750000 0.725081 0.407174 Sb\n0.750000 0.225081 0.092826 Sb\n",
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"volume": 317.9281992010459,
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"formula_full": "Li4 Eu4 Sb4",
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{
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"structure_string": "Nd4 Pb2 Se8\n1.0\n-4.529181 4.529181 4.520261\n4.529181 -4.529181 4.520261\n4.529181 4.529181 -4.520261\nNd Pb Se\n4 2 8\ndirect\n0.993970 0.375000 0.118970 Nd\n0.256030 0.875000 0.881030 Nd\n0.625000 0.743970 0.618970 Nd\n0.125000 0.006030 0.381030 Nd\n0.750000 0.250000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.517847 0.115220 0.747821 Se\n0.884780 0.632600 0.402627 Se\n0.365220 0.267847 0.247821 Se\n0.229974 0.482153 0.597373 Se\n0.882600 0.634780 0.902627 Se\n0.367400 0.770026 0.252179 Se\n0.732153 0.979974 0.097373 Se\n0.020026 0.117400 0.752179 Se\n",
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{
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"structure_string": "Ba4 B4 Sb4 S16\n1.0\n6.263939 0.000000 0.000000\n0.000000 9.953291 0.000000\n0.000000 0.000000 11.898017\nBa B Sb S\n4 4 4 16\ndirect\n0.250000 0.483989 0.666953 Ba\n0.750000 0.016011 0.166953 Ba\n0.250000 0.983989 0.833047 Ba\n0.750000 0.516011 0.333047 Ba\n0.250000 0.192184 0.450520 B\n0.750000 0.307816 0.950520 B\n0.250000 0.692184 0.049480 B\n0.750000 0.807816 0.549480 B\n0.250000 0.810131 0.459671 Sb\n0.750000 0.689869 0.959671 Sb\n0.250000 0.310131 0.040329 Sb\n0.750000 0.189869 0.540329 Sb\n0.250000 0.169854 0.600092 S\n0.750000 0.330146 0.100092 S\n0.250000 0.669854 0.899908 S\n0.750000 0.830146 0.399908 S\n0.250000 0.575271 0.408602 S\n0.750000 0.924729 0.908602 S\n0.250000 0.075271 0.091398 S\n0.750000 0.424729 0.591398 S\n0.997565 0.792163 0.628359 S\n0.002435 0.707837 0.128359 S\n0.502435 0.292163 0.871641 S\n0.497565 0.207837 0.371641 S\n0.002435 0.207837 0.371641 S\n0.997565 0.292163 0.871641 S\n0.497565 0.707837 0.128359 S\n0.502435 0.792163 0.628359 S\n",
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{
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{
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{
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"id": "mp-1205843",
"created_at": "2022-09-04T14:46:16.393767Z",
"structure_string": "Er6 Mn1 Sb2\n1.0\n4.044550 -7.005366 0.000000\n4.044550 7.005366 0.000000\n0.000000 0.000000 4.207365\nEr Mn Sb\n6 1 2\ndirect\n0.235541 0.000000 0.500000 Er\n0.000000 0.235541 0.500000 Er\n0.764459 0.764459 0.500000 Er\n0.601665 0.000000 0.000000 Er\n0.000000 0.601665 0.000000 Er\n0.398335 0.398335 0.000000 Er\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.500000 Sb\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Er",
"Mn",
"Sb"
],
"chemical_system": "Er-Mn-Sb",
"density": 9.068237272300328,
"density_atomic": 0.03774863786760808,
"volume": 238.4191989010246,
"volume_molar": 15.953266396315641,
"formula_full": "Er6 Mn1 Sb2",
"formula_reduced": "Er6MnSb2",
"formula_anonymous": "AB2C6",
"energy": -50.02658979,
"energy_per_atom": -5.558509976666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.64258979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1147496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.089000Z",
"spacegroup": 189
}
]
}