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{
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{
"id": "mp-865925",
"created_at": "2022-09-04T14:45:14.660463Z",
"structure_string": "Li1 Zr1 Ir2\n1.0\n0.000000 3.152408 3.152408\n3.152408 0.000000 3.152408\n3.152408 3.152408 0.000000\nLi Zr Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Ir\n0.250000 0.250000 0.250000 Ir\n",
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{
"id": "mp-1223871",
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{
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{
"id": "mp-1102976",
"created_at": "2022-09-04T14:45:14.688265Z",
"structure_string": "Zr4 P4 Os4\n1.0\n3.934639 0.000000 0.000000\n0.000000 6.488700 0.000000\n0.000000 0.000000 7.354989\nZr P Os\n4 4 4\ndirect\n0.250000 0.021843 0.821084 Zr\n0.250000 0.521843 0.678916 Zr\n0.750000 0.978157 0.178916 Zr\n0.750000 0.478157 0.321084 Zr\n0.250000 0.777310 0.377059 P\n0.250000 0.277310 0.122941 P\n0.750000 0.222690 0.622941 P\n0.750000 0.722690 0.877059 P\n0.250000 0.152706 0.439597 Os\n0.250000 0.652706 0.060403 Os\n0.750000 0.847294 0.560403 Os\n0.750000 0.347294 0.939597 Os\n",
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{
"id": "mp-1518749",
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"structure_string": "Ca4 La2 Sb2 O12\n1.0\n5.906994 0.000000 0.000000\n0.000000 5.906994 -0.000000\n-0.000000 0.000000 8.549324\nCa La Sb O\n4 2 2 12\ndirect\n0.500000 0.000000 0.750000 Ca\n0.000000 0.500000 0.750000 Ca\n0.500000 -0.000000 0.250000 Ca\n0.000000 0.500000 0.250000 Ca\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 -0.000000 La\n0.500000 0.500000 -0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.766922 O\n0.000000 -0.000000 0.733078 O\n0.500000 0.500000 0.233078 O\n0.000000 0.000000 0.266922 O\n0.688360 0.141155 0.500000 O\n0.311640 0.858845 0.500000 O\n0.858845 0.688360 0.500000 O\n0.141155 0.311640 0.500000 O\n0.811640 0.641155 -0.000000 O\n0.188360 0.358845 -0.000000 O\n0.641155 0.188360 -0.000000 O\n0.358845 0.811640 -0.000000 O\n",
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{
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{
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{
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"structure_string": "Zn6 In2 Cu2 S10\n1.0\n0.000513 0.000197 -6.365075\n-5.819507 3.358287 0.000366\n1.941534 10.077812 -0.000467\nZn In Cu S\n6 2 2 10\ndirect\n0.493339 0.131304 0.401383 Zn\n0.500309 0.535625 0.599082 Zn\n0.505846 0.932572 0.798140 Zn\n0.998180 0.663515 0.002615 Zn\n0.001364 0.067095 0.204928 Zn\n0.999048 0.870738 0.592723 Zn\n0.499858 0.734097 0.200830 In\n0.998308 0.271362 0.799959 In\n0.499297 0.333106 0.000247 Cu\n0.000154 0.463074 0.399866 Cu\n0.135271 0.335646 0.009264 S\n0.106962 0.730768 0.201745 S\n0.125207 0.135745 0.400433 S\n0.128969 0.543510 0.588905 S\n0.131032 0.919320 0.799608 S\n0.606431 0.267077 0.802205 S\n0.628957 0.660889 0.991015 S\n0.629406 0.084897 0.198130 S\n0.635004 0.454243 0.408681 S\n0.627058 0.865416 0.600241 S\n",
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"density_atomic": 0.04821600705364301,
"volume": 414.8000056858478,
"volume_molar": 12.48992010744488,
"formula_full": "Zn6 In2 Cu2 S10",
"formula_reduced": "Zn3InCuS5",
"formula_anonymous": "ABC3D5",
"energy": -80.98002672999999,
"energy_per_atom": -4.0490013365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.95002673,
"band_gap": 1.609,
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"is_magnetic": false,
"total_magnetization": 0.0020237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.971000Z",
"spacegroup": 1
},
{
"id": "mp-5161",
"created_at": "2022-09-04T14:45:14.683048Z",
"structure_string": "Sm1 Ge2 Rh2\n1.0\n-2.084607 2.084607 5.246133\n2.084607 -2.084607 5.246133\n2.084607 2.084607 -5.246133\nSm Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.622961 0.622961 0.000000 Ge\n0.377039 0.377039 0.000000 Ge\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sm",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Sm",
"density": 9.131243574848591,
"density_atomic": 0.0548305159832038,
"volume": 91.19009570385307,
"volume_molar": 10.983191844929491,
"formula_full": "Sm1 Ge2 Rh2",
"formula_reduced": "Sm(GeRh)2",
"formula_anonymous": "AB2C2",
"energy": -33.16533544,
"energy_per_atom": -6.633067088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -33.16533544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.3e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.202000Z",
"spacegroup": 139
}
]
}