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{
"id": "mp-997011",
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{
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"formula_full": "Tm20 In40 Ni18",
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{
"id": "mp-7365",
"created_at": "2022-09-04T14:46:29.103185Z",
"structure_string": "Sr1 Si2 Au2\n1.0\n-2.231102 2.231102 5.109981\n2.231102 -2.231102 5.109981\n2.231102 2.231102 -5.109981\nSr Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.616634 0.616634 0.000000 Si\n0.383366 0.383366 0.000000 Si\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n",
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{
"id": "mp-1110726",
"created_at": "2022-09-04T14:46:06.067934Z",
"structure_string": "Rb3 Sm1 Cl6\n1.0\n0.000000 5.817539 5.817539\n5.817539 0.000000 5.817539\n5.817539 5.817539 0.000000\nRb Sm Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sm\n0.768324 0.231676 0.231676 Cl\n0.231676 0.231676 0.768324 Cl\n0.231676 0.768324 0.768324 Cl\n0.231676 0.768324 0.231676 Cl\n0.768324 0.231676 0.768324 Cl\n0.768324 0.768324 0.231676 Cl\n",
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"formula_full": "Rb3 Sm1 Cl6",
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{
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"structure_string": "Sr2 Pd1 Pt1\n1.0\n0.000000 3.709824 3.709824\n3.709824 0.000000 3.709824\n3.709824 3.709824 0.000000\nSr Pd Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-1180278",
"created_at": "2022-09-04T14:40:43.348709Z",
"structure_string": "Na4 Cl4 O12\n1.0\n8.446760 0.000000 0.000000\n2.835720 7.995247 0.000000\n2.895296 2.002391 7.754081\nNa Cl O\n4 4 12\ndirect\n0.565239 0.956905 0.392930 Na\n0.893535 0.565840 0.458169 Na\n0.446766 0.439840 0.943259 Na\n0.961849 0.890313 0.069387 Na\n0.650691 0.124019 0.051810 Cl\n0.550617 0.642810 0.627499 Cl\n0.129713 0.549396 0.146023 Cl\n0.896245 0.895528 0.397766 Cl\n0.125896 0.757364 0.692647 O\n0.377147 0.853951 0.004699 O\n0.189409 0.130793 0.250965 O\n0.093918 0.883237 0.750012 O\n0.850372 0.508105 0.877525 O\n0.613264 0.455487 0.319648 O\n0.877931 0.248425 0.590301 O\n0.507442 0.371947 0.348149 O\n0.817012 0.617265 0.957595 O\n0.748899 0.191980 0.631030 O\n0.247999 0.094052 0.376523 O\n0.456057 0.822741 0.114063 O\n",
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{
"id": "mp-774762",
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"structure_string": "Li8 Cu8 S12\n1.0\n6.006527 6.767717 0.000000\n-6.006527 6.767717 0.000000\n0.000000 2.989549 5.740969\nLi Cu S\n8 8 12\ndirect\n0.809969 0.975185 0.061016 Li\n0.975185 0.809969 0.561016 Li\n0.275394 0.724606 0.250000 Li\n0.571152 0.428848 0.250000 Li\n0.428848 0.571152 0.750000 Li\n0.724606 0.275394 0.750000 Li\n0.024815 0.190031 0.438984 Li\n0.190031 0.024815 0.938984 Li\n0.783254 0.629745 0.386585 Cu\n0.440844 0.921230 0.400758 Cu\n0.629745 0.783254 0.886585 Cu\n0.921230 0.440844 0.900758 Cu\n0.078770 0.559156 0.099242 Cu\n0.370255 0.216746 0.113415 Cu\n0.559156 0.078770 0.599242 Cu\n0.216746 0.370255 0.613415 Cu\n0.565947 0.716893 0.277700 S\n0.852954 0.405717 0.287448 S\n0.716893 0.565947 0.777700 S\n0.405717 0.852954 0.787448 S\n0.002777 0.783992 0.184005 S\n0.997223 0.216008 0.815995 S\n0.594283 0.147046 0.212552 S\n0.283107 0.434053 0.222300 S\n0.783992 0.002777 0.684005 S\n0.147046 0.594283 0.712552 S\n0.434053 0.283107 0.722300 S\n0.216008 0.997223 0.315995 S\n",
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"volume": 466.74623234443595,
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"formula_full": "Li8 Cu8 S12",
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{
"id": "mp-1080474",
"created_at": "2022-09-04T14:40:33.661254Z",
"structure_string": "Fe2 N2 Cl6\n1.0\n3.421941 -5.926976 0.000000\n3.421941 5.926976 0.000000\n0.000000 0.000000 5.564048\nFe N Cl\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.666667 0.333333 0.250000 N\n0.333333 0.666667 0.750000 N\n0.851299 0.148701 0.750000 Cl\n0.851299 0.702598 0.750000 Cl\n0.297402 0.148701 0.750000 Cl\n0.148701 0.851299 0.250000 Cl\n0.148701 0.297402 0.250000 Cl\n0.702598 0.851299 0.250000 Cl\n",
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"formula_full": "Fe2 N2 Cl6",
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{
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{
"id": "mp-1210569",
"created_at": "2022-09-04T14:44:25.592080Z",
"structure_string": "Mn1 H2 Cl2\n1.0\n3.615002 3.357607 0.000000\n-3.615002 3.357607 0.000000\n0.000000 0.459918 3.332952\nMn H Cl\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.770065 0.229935 0.000000 H\n0.229935 0.770065 0.000000 H\n0.760323 0.760323 0.566643 Cl\n0.239677 0.239677 0.433357 Cl\n",
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{
"id": "mp-1191678",
"created_at": "2022-09-04T14:45:18.494226Z",
"structure_string": "K6 Na2 Mn2 Cl12\n1.0\n5.862274 -6.093991 0.000000\n5.862274 6.093991 0.000000\n-0.472594 0.000000 8.442727\nK Na Mn Cl\n6 2 2 12\ndirect\n0.127528 0.372472 0.750000 K\n0.750000 0.127528 0.372472 K\n0.372472 0.750000 0.127528 K\n0.250000 0.872472 0.627528 K\n0.627528 0.250000 0.872472 K\n0.872472 0.627528 0.250000 K\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.210905 0.544624 0.418550 Cl\n0.418550 0.210905 0.544624 Cl\n0.544624 0.418550 0.210905 Cl\n0.918550 0.044624 0.710905 Cl\n0.710905 0.918550 0.044624 Cl\n0.044624 0.710905 0.918550 Cl\n0.789095 0.455376 0.581450 Cl\n0.581450 0.789095 0.455376 Cl\n0.455376 0.581450 0.789095 Cl\n0.081450 0.955376 0.289095 Cl\n0.289095 0.081450 0.955376 Cl\n0.955376 0.289095 0.081450 Cl\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Na",
"Mn",
"Cl"
],
"chemical_system": "Cl-K-Mn-Na",
"density": 2.245926199115287,
"density_atomic": 0.036470525159050825,
"volume": 603.2268497384196,
"volume_molar": 16.512349996982415,
"formula_full": "K6 Na2 Mn2 Cl12",
"formula_reduced": "K3NaMnCl6",
"formula_anonymous": "ABC3D6",
"energy": -94.76234469,
"energy_per_atom": -4.307379304090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.39434469,
"band_gap": 2.4629000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9999851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.158000Z",
"spacegroup": 167
},
{
"id": "mp-806996",
"created_at": "2022-09-04T14:39:44.097086Z",
"structure_string": "V1 Fe1 P2 O8 F2\n1.0\n5.102503 0.000000 0.000000\n-0.553014 5.252164 0.000000\n-2.058344 -2.665024 6.575341\nV Fe P O F\n1 1 2 8 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Fe\n0.912295 0.597586 0.758961 P\n0.087705 0.402414 0.241039 P\n0.437543 0.305795 0.917768 O\n0.131568 0.605366 0.607236 O\n0.029590 0.995748 0.666173 O\n0.013844 0.578983 0.117217 O\n0.986156 0.421017 0.882783 O\n0.970410 0.004252 0.333827 O\n0.868432 0.394634 0.392764 O\n0.562457 0.694205 0.082232 O\n0.634543 0.804915 0.249608 F\n0.365457 0.195085 0.750392 F\n",
"nsites": 14,
"nelements": 5,
"elements": [
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-O-P-V",
"density": 3.154269211429887,
"density_atomic": 0.07944895841545871,
"volume": 176.21376389594005,
"volume_molar": 7.57988635736255,
"formula_full": "V1 Fe1 P2 O8 F2",
"formula_reduced": "VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E8",
"energy": -60.30307985000001,
"energy_per_atom": -4.307362846428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.70307985,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.095000Z",
"spacegroup": 2
}
]
}