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{
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{
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{
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{
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{
"id": "mp-1194888",
"created_at": "2022-09-04T14:46:52.485091Z",
"structure_string": "Lu8 Si16 Mo12\n1.0\n6.698216 0.000000 0.000000\n0.000000 6.915550 0.000000\n0.000000 0.000000 12.849796\nLu Si Mo\n8 16 12\ndirect\n0.497071 0.331435 0.093535 Lu\n0.997071 0.168565 0.406465 Lu\n0.502929 0.668565 0.593535 Lu\n0.002929 0.831435 0.906465 Lu\n0.502929 0.668565 0.906465 Lu\n0.002929 0.831435 0.593535 Lu\n0.497071 0.331435 0.406465 Lu\n0.997071 0.168565 0.093535 Lu\n0.661252 0.039859 0.546251 Si\n0.161252 0.460141 0.953749 Si\n0.338748 0.960141 0.046251 Si\n0.838748 0.539859 0.453749 Si\n0.338748 0.960141 0.453749 Si\n0.838748 0.539859 0.046251 Si\n0.661252 0.039859 0.953749 Si\n0.161252 0.460141 0.546251 Si\n0.533759 0.369612 0.750000 Si\n0.033759 0.130388 0.750000 Si\n0.466241 0.630388 0.250000 Si\n0.966241 0.869612 0.250000 Si\n0.801147 0.632910 0.750000 Si\n0.301147 0.867090 0.750000 Si\n0.198853 0.367090 0.250000 Si\n0.698853 0.132910 0.250000 Si\n0.829645 0.333919 0.624484 Mo\n0.329645 0.166081 0.875516 Mo\n0.170355 0.666081 0.124484 Mo\n0.670355 0.833919 0.375516 Mo\n0.170355 0.666081 0.375516 Mo\n0.670355 0.833919 0.124484 Mo\n0.829645 0.333919 0.875516 Mo\n0.329645 0.166081 0.624484 Mo\n0.666149 0.996043 0.750000 Mo\n0.166149 0.503957 0.750000 Mo\n0.333851 0.003957 0.250000 Mo\n0.833851 0.496043 0.250000 Mo\n",
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{
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"structure_string": "Mg1 Cr4 S8\n1.0\n6.051301 -3.479168 0.000000\n6.051301 3.479168 0.000000\n4.050969 0.000000 5.684408\nMg Cr S\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.257692 0.728033 0.257692 S\n0.728033 0.257692 0.257692 S\n0.257692 0.257692 0.728033 S\n0.258475 0.258475 0.258475 S\n0.741525 0.741525 0.741525 S\n0.271967 0.742308 0.742308 S\n0.742308 0.742308 0.271967 S\n0.742308 0.271967 0.742308 S\n",
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{
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"id": "mp-1218636",
"created_at": "2022-09-04T14:46:52.489067Z",
"structure_string": "Sr1 Ca2 Fe6 As6\n1.0\n-3.997270 -3.997270 0.000000\n1.991429 -1.991429 5.366164\n-6.002873 2.005603 5.380384\nSr Ca Fe As\n1 2 6 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.332618 0.664382 0.334762 Ca\n0.667382 0.335618 0.665238 Ca\n0.418355 0.833813 0.664507 Fe\n0.750027 0.500000 0.000000 Fe\n0.082862 0.166187 0.335493 Fe\n0.249973 0.500000 0.000000 Fe\n0.581645 0.166187 0.335493 Fe\n0.917138 0.833813 0.664507 Fe\n0.120095 0.523435 0.759809 As\n0.451950 0.188954 0.096099 As\n0.786481 0.852227 0.427038 As\n0.548050 0.811046 0.903901 As\n0.879905 0.476565 0.240191 As\n0.213519 0.147773 0.572962 As\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Fe",
"As"
],
"chemical_system": "As-Ca-Fe-Sr",
"density": 6.142997671058096,
"density_atomic": 0.058265872219293045,
"volume": 257.4405810582406,
"volume_molar": 10.335622776459429,
"formula_full": "Sr1 Ca2 Fe6 As6",
"formula_reduced": "SrCa2(FeAs)6",
"formula_anonymous": "AB2C6D6",
"energy": -92.31986196,
"energy_per_atom": -6.154657464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.31986196,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0025746,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.087000Z",
"spacegroup": 12
},
{
"id": "mp-1219264",
"created_at": "2022-09-04T14:46:52.496290Z",
"structure_string": "Sc1 Ti1 Ni2 Sn2\n1.0\n7.136450 -2.129605 0.000000\n7.136450 2.129605 0.000000\n6.500949 0.000000 3.633428\nSc Ti Ni Sn\n1 1 2 2\ndirect\n0.876205 0.876205 0.876205 Sc\n0.373938 0.373938 0.373938 Ti\n0.002678 0.002678 0.002678 Ni\n0.496764 0.496764 0.496764 Ni\n0.122852 0.122852 0.122852 Sn\n0.627563 0.627563 0.627563 Sn\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Sc",
"Ti",
"Ni",
"Sn"
],
"chemical_system": "Ni-Sc-Sn-Ti",
"density": 6.730388962620278,
"density_atomic": 0.05432796165656197,
"volume": 110.44036656352803,
"volume_molar": 11.084790550526055,
"formula_full": "Sc1 Ti1 Ni2 Sn2",
"formula_reduced": "ScTi(NiSn)2",
"formula_anonymous": "ABC2D2",
"energy": -37.21920769,
"energy_per_atom": -6.203201281666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.21920769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.421000Z",
"spacegroup": 160
}
]
}