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{
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{
"id": "mp-1388405",
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"structure_string": "Mg2 Fe4 O8\n1.0\n1.466217 7.532416 0.000000\n-1.466217 7.532416 0.000000\n0.000000 5.146009 7.575406\nMg Fe O\n2 4 8\ndirect\n0.688719 0.688719 0.830997 Mg\n0.311281 0.311281 0.169003 Mg\n0.397391 0.397391 0.798798 Fe\n0.850506 0.850506 0.480535 Fe\n0.149494 0.149494 0.519465 Fe\n0.602609 0.602609 0.201202 Fe\n0.145298 0.145298 0.297431 O\n0.551942 0.551942 0.654697 O\n0.448058 0.448058 0.345303 O\n0.854702 0.854702 0.702569 O\n0.861065 0.861065 0.983130 O\n0.225484 0.225484 0.644081 O\n0.138935 0.138935 0.016870 O\n0.774516 0.774516 0.355919 O\n",
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{
"id": "mp-1047978",
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"spacegroup": 8
},
{
"id": "mp-569939",
"created_at": "2022-09-04T14:41:10.880452Z",
"structure_string": "Ag2 Bi4 Se6 Cl2\n1.0\n4.149315 0.000000 0.000000\n0.000000 8.150123 0.000000\n0.000000 2.773238 10.965373\nAg Bi Se Cl\n2 4 6 2\ndirect\n0.750000 0.047113 0.587058 Ag\n0.250000 0.952887 0.412942 Ag\n0.250000 0.809003 0.934253 Bi\n0.750000 0.190997 0.065747 Bi\n0.750000 0.532653 0.656275 Bi\n0.250000 0.467347 0.343725 Bi\n0.250000 0.795912 0.665503 Se\n0.250000 0.955560 0.150138 Se\n0.250000 0.309768 0.587890 Se\n0.750000 0.690232 0.412110 Se\n0.750000 0.204088 0.334497 Se\n0.750000 0.044440 0.849862 Se\n0.250000 0.403361 0.902062 Cl\n0.750000 0.596639 0.097938 Cl\n",
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"chemical_system": "Ag-Bi-Cl-Se",
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{
"id": "mp-40161",
"created_at": "2022-09-04T14:41:10.885130Z",
"structure_string": "Na2 Hf4 P6 O24\n1.0\n8.044011 -4.429011 0.000000\n8.044011 4.429011 0.000000\n5.605410 0.000000 7.273352\nNa Hf P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.145579 0.145579 0.145579 Hf\n0.354421 0.354421 0.354421 Hf\n0.645579 0.645579 0.645579 Hf\n0.854421 0.854421 0.854421 Hf\n0.040560 0.459440 0.750000 P\n0.459440 0.750000 0.040560 P\n0.750000 0.040560 0.459440 P\n0.250000 0.959440 0.540560 P\n0.540560 0.250000 0.959440 P\n0.959440 0.540560 0.250000 P\n0.563827 0.418129 0.780640 O\n0.780640 0.563827 0.418129 O\n0.418129 0.780640 0.563827 O\n0.877330 0.494368 0.713156 O\n0.494368 0.713156 0.877330 O\n0.713156 0.877330 0.494368 O\n0.005632 0.622670 0.786844 O\n0.622670 0.786844 0.005632 O\n0.786844 0.005632 0.622670 O\n0.936173 0.719360 0.081871 O\n0.081871 0.936173 0.719360 O\n0.719360 0.081871 0.936173 O\n0.280640 0.918129 0.063827 O\n0.918129 0.063827 0.280640 O\n0.063827 0.280640 0.918129 O\n0.213156 0.994368 0.377330 O\n0.377330 0.213156 0.994368 O\n0.994368 0.377330 0.213156 O\n0.286844 0.122670 0.505632 O\n0.505632 0.286844 0.122670 O\n0.122670 0.505632 0.286844 O\n0.581871 0.219360 0.436173 O\n0.219360 0.436173 0.581871 O\n0.436173 0.581871 0.219360 O\n",
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"formula_full": "Na2 Hf4 P6 O24",
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{
"id": "mp-1182656",
"created_at": "2022-09-04T14:41:10.894890Z",
"structure_string": "La4 Sn10\n1.0\n2.913116 22.484877 0.000000\n-2.913116 22.484877 0.000000\n0.000000 0.000000 3.271049\nLa Sn\n4 10\ndirect\n0.706113 0.706113 0.000000 La\n0.293887 0.293887 0.000000 La\n0.569619 0.569619 0.500000 La\n0.430381 0.430381 0.500000 La\n0.774860 0.774860 0.500000 Sn\n0.225140 0.225140 0.500000 Sn\n0.838764 0.838764 0.000000 Sn\n0.161236 0.161236 0.000000 Sn\n0.640514 0.640514 0.500000 Sn\n0.359486 0.359486 0.500000 Sn\n0.896793 0.896793 0.500000 Sn\n0.103207 0.103207 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n",
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"volume": 428.5143205649055,
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"formula_full": "La4 Sn10",
"formula_reduced": "La2Sn5",
"formula_anonymous": "A2B5",
"energy": -61.94929244,
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{
"id": "mp-1181094",
"created_at": "2022-09-04T14:41:11.565850Z",
"structure_string": "Hf4 Si2 H2\n1.0\n-3.264776 3.264776 2.716450\n3.264776 -3.264776 2.716450\n3.264776 3.264776 -2.716450\nHf Si H\n4 2 2\ndirect\n0.163746 0.663746 0.827493 Hf\n0.836254 0.336254 0.172507 Hf\n0.336254 0.163746 0.500000 Hf\n0.663746 0.836254 0.500000 Hf\n0.250000 0.250000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n0.750000 0.250000 0.500000 H\n0.250000 0.750000 0.500000 H\n",
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"volume": 115.81597972722638,
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"formula_full": "Hf4 Si2 H2",
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{
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"structure_string": "Nb18 Co8 Ge2\n1.0\n-6.604167 6.604167 2.530480\n6.604167 -6.604167 2.530480\n6.604167 6.604167 -2.530480\nNb Co Ge\n18 8 2\ndirect\n0.569274 0.794513 0.363787 Nb\n0.086973 0.165908 0.252881 Nb\n0.586973 0.334092 0.921064 Nb\n0.665908 0.586973 0.252881 Nb\n0.334092 0.413027 0.747119 Nb\n0.794513 0.430726 0.225239 Nb\n0.413027 0.665908 0.078936 Nb\n0.165908 0.913027 0.078936 Nb\n0.705487 0.930726 0.636213 Nb\n0.430726 0.205487 0.636213 Nb\n0.913027 0.834092 0.747119 Nb\n0.069274 0.705487 0.774761 Nb\n0.205487 0.569274 0.774761 Nb\n0.250000 0.750000 0.500000 Nb\n0.294513 0.069274 0.363787 Nb\n0.750000 0.250000 0.500000 Nb\n0.834092 0.086973 0.921064 Nb\n0.930726 0.294513 0.225239 Nb\n0.367285 0.867285 0.234570 Co\n0.867285 0.632715 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.132715 0.367285 0.500000 Co\n0.632715 0.132715 0.765430 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.750000 0.750000 0.000000 Ge\n0.250000 0.250000 0.000000 Ge\n",
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{
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{
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"structure_string": "In1 Fe1 Rh2\n1.0\n0.000000 3.136560 3.136560\n3.136560 0.000000 3.136560\n3.136560 3.136560 0.000000\nIn Fe Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Fe\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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{
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"structure_string": "Ag2 Cl2 O4\n1.0\n3.862982 0.273515 2.731540\n0.436393 5.004682 8.051211\n0.213069 0.273515 7.893298\nAg Cl O\n2 2 4\ndirect\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n0.403319 0.297972 0.000737 O\n0.999263 0.202028 0.596681 O\n0.000737 0.797972 0.403319 O\n0.596681 0.702028 0.999263 O\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.03180307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8811442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.339000Z",
"spacegroup": 64
},
{
"id": "mp-1225626",
"created_at": "2022-09-04T14:41:10.928491Z",
"structure_string": "Er1 Mn4 Fe2 Sn6\n1.0\n2.724111 -4.737108 0.000000\n2.724111 4.737108 0.000000\n0.000000 0.000000 9.041259\nEr Mn Fe Sn\n1 4 2 6\ndirect\n0.500000 0.500000 0.999816 Er\n0.000000 0.000000 0.752857 Mn\n0.000000 0.500000 0.246644 Mn\n0.500000 0.000000 0.246644 Mn\n0.000000 0.000000 0.247231 Mn\n0.000000 0.500000 0.752740 Fe\n0.500000 0.000000 0.752740 Fe\n0.167467 0.832533 0.999796 Sn\n0.832533 0.167467 0.999796 Sn\n0.166646 0.833354 0.501265 Sn\n0.833354 0.166646 0.501265 Sn\n0.500000 0.500000 0.665452 Sn\n0.500000 0.500000 0.333783 Sn\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Er",
"Mn",
"Fe",
"Sn"
],
"chemical_system": "Er-Fe-Mn-Sn",
"density": 8.617520523380149,
"density_atomic": 0.055711693495817706,
"volume": 233.34419013803475,
"volume_molar": 10.809473527226531,
"formula_full": "Er1 Mn4 Fe2 Sn6",
"formula_reduced": "ErMn4(FeSn3)2",
"formula_anonymous": "AB2C4D6",
"energy": -83.87167512,
"energy_per_atom": -6.451667316923078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.87167512,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.75217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.929000Z",
"spacegroup": 35
}
]
}