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{
"id": "mp-866274",
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{
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{
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{
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"structure_string": "Be1 Si1 O3\n1.0\n3.477388 0.000000 0.000000\n0.000000 3.477388 0.000000\n0.000000 0.000000 3.477388\nBe Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1370044",
"created_at": "2022-09-04T14:42:12.076336Z",
"structure_string": "Hg4 W4 O14\n1.0\n7.283672 0.000000 0.000000\n-3.398452 6.584457 0.000000\n-0.166580 -4.187072 7.282390\nHg W O\n4 4 14\ndirect\n0.174957 0.678522 0.626292 Hg\n0.372588 0.823697 0.378837 Hg\n0.627412 0.176303 0.621163 Hg\n0.825043 0.321478 0.373708 Hg\n0.325916 0.141461 0.882217 W\n0.164710 0.353205 0.125334 W\n0.835290 0.646795 0.874666 W\n0.674084 0.858539 0.117783 W\n0.102609 0.884433 0.948729 O\n0.025859 0.547179 0.845576 O\n0.465218 0.997835 0.838225 O\n0.180002 0.244827 0.654981 O\n0.710828 0.718413 0.992330 O\n0.238029 0.189182 0.354018 O\n0.597156 0.394609 0.856890 O\n0.402844 0.605391 0.143110 O\n0.761971 0.810818 0.645982 O\n0.289172 0.281587 0.007670 O\n0.819998 0.755173 0.345019 O\n0.534782 0.002165 0.161775 O\n0.974141 0.452821 0.154424 O\n0.897391 0.115567 0.051271 O\n",
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{
"id": "mp-1188214",
"created_at": "2022-09-04T14:42:10.485090Z",
"structure_string": "Ce4 Si10 Rh6\n1.0\n-2.930363 4.979740 5.824965\n2.930363 -4.979740 5.824965\n2.930363 4.979740 -5.824965\nCe Si Rh\n4 10 6\ndirect\n0.863935 0.632224 0.231712 Ce\n0.136065 0.367776 0.768288 Ce\n0.400512 0.132224 0.268288 Ce\n0.599488 0.867776 0.731712 Ce\n0.500000 0.750000 0.250000 Si\n0.500000 0.250000 0.750000 Si\n0.225026 0.975026 0.750000 Si\n0.774974 0.524974 0.750000 Si\n0.774974 0.024974 0.250000 Si\n0.225026 0.475026 0.250000 Si\n0.045373 0.892793 0.152581 Si\n0.954627 0.107207 0.847419 Si\n0.740212 0.392793 0.347419 Si\n0.259788 0.607207 0.652581 Si\n0.000000 0.750000 0.750000 Rh\n0.000000 0.250000 0.250000 Rh\n0.249971 0.861741 0.388230 Rh\n0.750029 0.138259 0.611770 Rh\n0.473512 0.361741 0.111770 Rh\n0.526488 0.638259 0.888230 Rh\n",
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{
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{
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{
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{
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"id": "mp-1845",
"created_at": "2022-09-04T14:42:10.630368Z",
"structure_string": "Ca2 Be26\n1.0\n0.000000 5.118223 5.118223\n5.118223 0.000000 5.118223\n5.118223 5.118223 0.000000\nCa Be\n2 26\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n0.711301 0.288699 0.935321 Be\n0.435321 0.788699 0.211301 Be\n0.211301 0.564679 0.435321 Be\n0.435321 0.564679 0.788699 Be\n0.564679 0.435321 0.211301 Be\n0.564679 0.788699 0.435321 Be\n0.211301 0.435321 0.788699 Be\n0.935321 0.288699 0.064679 Be\n0.064679 0.288699 0.711301 Be\n0.288699 0.064679 0.935321 Be\n0.064679 0.711301 0.935321 Be\n0.288699 0.935321 0.711301 Be\n0.935321 0.711301 0.288699 Be\n0.711301 0.064679 0.288699 Be\n0.711301 0.935321 0.064679 Be\n0.211301 0.788699 0.564679 Be\n0.788699 0.435321 0.564679 Be\n0.788699 0.564679 0.211301 Be\n0.435321 0.211301 0.564679 Be\n0.564679 0.211301 0.788699 Be\n0.788699 0.211301 0.435321 Be\n0.935321 0.064679 0.711301 Be\n0.288699 0.711301 0.064679 Be\n0.064679 0.935321 0.288699 Be\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Ca",
"Be"
],
"chemical_system": "Be-Ca",
"density": 1.947352099682553,
"density_atomic": 0.10441681055304722,
"volume": 268.1560550614124,
"volume_molar": 5.767405390093343,
"formula_full": "Ca2 Be26",
"formula_reduced": "CaBe13",
"formula_anonymous": "AB13",
"energy": -103.97927193,
"energy_per_atom": -3.7135454260714282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.97927193,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.480000Z",
"spacegroup": 226
}
]
}