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{
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{
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"formula_full": "Sm2 H16 S6 N6 O20",
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{
"id": "mp-1175067",
"created_at": "2022-09-04T14:40:42.803875Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.006264 0.000000 0.000000\n0.134201 5.008949 0.000000\n0.314548 0.588569 14.436844\nLi Mn Co O\n7 2 3 12\ndirect\n0.999005 0.676628 0.823245 Li\n0.508574 0.500633 0.506559 Li\n0.002661 0.333670 0.169976 Li\n0.490820 0.165083 0.823547 Li\n0.994719 0.989840 0.506163 Li\n0.502742 0.834463 0.170128 Li\n0.500657 0.833914 0.665407 Li\n0.998706 0.001117 0.998181 Mn\n0.498368 0.500870 0.998441 Mn\n0.001469 0.665403 0.336521 Co\n0.000246 0.333473 0.665462 Co\n0.501970 0.166042 0.336310 Co\n0.460064 0.825997 0.919023 O\n0.996790 0.627832 0.591527 O\n0.507460 0.489652 0.257995 O\n0.960015 0.328802 0.921775 O\n0.513737 0.186424 0.594373 O\n0.007629 0.988287 0.258428 O\n0.486643 0.481215 0.737178 O\n0.992984 0.339663 0.411590 O\n0.538863 0.174498 0.077404 O\n0.003366 0.038706 0.739795 O\n0.494022 0.842193 0.414128 O\n0.038489 0.675595 0.076845 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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{
"id": "mp-1220336",
"created_at": "2022-09-04T14:40:42.809474Z",
"structure_string": "Nd2 Fe4 Co13\n1.0\n4.768868 -4.203205 0.000000\n4.768868 4.203205 0.000000\n1.064230 0.000000 6.267093\nNd Fe Co\n2 4 13\ndirect\n0.343039 0.343039 0.343039 Nd\n0.656841 0.656841 0.656841 Nd\n0.002146 0.002146 0.495861 Fe\n0.002146 0.495861 0.002146 Fe\n0.495861 0.002146 0.002146 Fe\n0.905956 0.905956 0.905956 Fe\n0.714660 0.285508 0.999955 Co\n0.285508 0.999955 0.714660 Co\n0.999955 0.714660 0.285508 Co\n0.714660 0.999955 0.285508 Co\n0.999955 0.285508 0.714660 Co\n0.285508 0.714660 0.999955 Co\n0.656539 0.656539 0.152157 Co\n0.656539 0.152157 0.656539 Co\n0.152157 0.656539 0.656539 Co\n0.343850 0.343850 0.843662 Co\n0.343850 0.843662 0.343850 Co\n0.843662 0.343850 0.343850 Co\n0.097171 0.097171 0.097171 Co\n",
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"volume": 251.24186507074285,
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"formula_full": "Nd2 Fe4 Co13",
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{
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"created_at": "2022-09-04T14:40:42.823421Z",
"structure_string": "Bi1 Pd6 Se1\n1.0\n7.589145 -2.298682 0.000000\n7.589145 2.298682 0.000000\n6.892895 0.000000 3.920083\nBi Pd Se\n1 6 1\ndirect\n0.000000 0.000000 0.000000 Bi\n0.614996 0.614996 0.614996 Pd\n0.132531 0.132531 0.132531 Pd\n0.867469 0.867469 0.867469 Pd\n0.385004 0.385004 0.385004 Pd\n0.256410 0.256410 0.256410 Pd\n0.743590 0.743590 0.743590 Pd\n0.500000 0.500000 0.500000 Se\n",
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"formula_full": "Bi1 Pd6 Se1",
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{
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"structure_string": "Sc2 Ga1 Au1\n1.0\n0.000000 3.401872 3.401872\n3.401872 0.000000 3.401872\n3.401872 3.401872 0.000000\nSc Ga Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n",
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{
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"structure_string": "Ba10 Co10 O26 F2\n1.0\n2.949164 -5.008109 0.000000\n2.949164 5.008109 0.000000\n0.000000 0.000000 24.185732\nBa Co O F\n10 10 26 2\ndirect\n0.029099 0.035918 0.750000 Ba\n0.035918 0.029099 0.250000 Ba\n0.666635 0.335303 0.540414 Ba\n0.335303 0.666635 0.459586 Ba\n0.335303 0.666635 0.040414 Ba\n0.666635 0.335303 0.959586 Ba\n0.336657 0.668570 0.638744 Ba\n0.668570 0.336657 0.361256 Ba\n0.668570 0.336657 0.138744 Ba\n0.336657 0.668570 0.861256 Ba\n0.000519 0.000519 0.500000 Co\n0.000519 0.000519 0.000000 Co\n0.665330 0.327723 0.681034 Co\n0.327723 0.665330 0.318966 Co\n0.327723 0.665330 0.181034 Co\n0.665330 0.327723 0.818966 Co\n0.002606 0.012872 0.604510 Co\n0.012872 0.002606 0.395490 Co\n0.012872 0.002606 0.104510 Co\n0.002606 0.012872 0.895490 Co\n0.330396 0.171995 0.652028 O\n0.847294 0.161465 0.648571 O\n0.837629 0.660075 0.659062 O\n0.660075 0.837629 0.340938 O\n0.161465 0.847294 0.351429 O\n0.171995 0.330396 0.347972 O\n0.660075 0.837629 0.159062 O\n0.161465 0.847294 0.148571 O\n0.171995 0.330396 0.152028 O\n0.330396 0.171995 0.847972 O\n0.847294 0.161465 0.851429 O\n0.837629 0.660075 0.840938 O\n0.145133 0.852751 0.556697 O\n0.148327 0.315602 0.547317 O\n0.694711 0.853879 0.549406 O\n0.852751 0.145133 0.443303 O\n0.853879 0.694711 0.450594 O\n0.315602 0.148327 0.452683 O\n0.852751 0.145133 0.056697 O\n0.853879 0.694711 0.049406 O\n0.315602 0.148327 0.047317 O\n0.145133 0.852751 0.943303 O\n0.148327 0.315602 0.952683 O\n0.694711 0.853879 0.950594 O\n0.602194 0.172485 0.750000 O\n0.172485 0.602194 0.250000 O\n0.272227 0.554132 0.750000 F\n0.554132 0.272227 0.250000 F\n",
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{
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"structure_string": "Li2 Pr2 S4\n1.0\n6.562039 0.001882 4.637238\n3.247504 4.022287 9.323567\n-0.033503 0.002819 7.003297\nLi Pr S\n2 2 4\ndirect\n0.257423 0.499743 0.993843 Li\n0.499594 0.005402 0.999495 Li\n0.998206 0.004199 0.999472 Pr\n0.747104 0.504742 0.999070 Pr\n0.994671 0.504057 0.503969 S\n0.498981 0.495148 0.506472 S\n0.245615 0.996340 0.509715 S\n0.744480 0.007141 0.494034 S\n",
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"formula_full": "Li2 Pr2 S4",
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{
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"structure_string": "La3 Ge4 Pd4\n1.0\n-2.119323 2.216361 12.700639\n2.119323 -2.216361 12.700639\n2.119323 2.216361 -12.700639\nLa Ge Pd\n3 4 4\ndirect\n0.351722 0.851722 0.500000 La\n0.648278 0.148278 0.500000 La\n0.000000 0.000000 0.000000 La\n0.450257 0.450257 0.000000 Ge\n0.549743 0.549743 0.000000 Ge\n0.196401 0.696401 0.500000 Ge\n0.803599 0.303599 0.500000 Ge\n0.903023 0.403023 0.500000 Pd\n0.749824 0.749824 0.000000 Pd\n0.250176 0.250176 0.000000 Pd\n0.096977 0.596977 0.500000 Pd\n",
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{
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"structure_string": "Zn1 Si1 O3\n1.0\n3.542246 0.000000 0.000000\n0.000000 3.542246 0.000000\n0.000000 0.000000 3.542246\nZn Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Zn\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-1182913",
"created_at": "2022-09-04T14:40:42.878353Z",
"structure_string": "Al2 C10 N2 Cl2\n1.0\n6.844219 0.000000 -3.003952\n0.000000 11.327982 0.000000\n-1.100747 0.000000 5.888321\nAl C N Cl\n2 10 2 2\ndirect\n0.370470 0.250000 0.313047 Al\n0.629530 0.750000 0.686953 Al\n0.243187 0.250000 0.725578 C\n0.756813 0.750000 0.274422 C\n0.248753 0.350676 0.582280 C\n0.751247 0.850676 0.417720 C\n0.751247 0.649324 0.417720 C\n0.248753 0.149324 0.582280 C\n0.278486 0.395326 0.415017 C\n0.721514 0.895326 0.584983 C\n0.721514 0.604674 0.584983 C\n0.278486 0.104674 0.415017 C\n0.250030 0.250000 0.941835 N\n0.749970 0.750000 0.058165 N\n0.712842 0.250000 0.525845 Cl\n0.287158 0.750000 0.474155 Cl\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Al",
"C",
"N",
"Cl"
],
"chemical_system": "Al-C-Cl-N",
"density": 1.08170004979179,
"density_atomic": 0.03817963991292668,
"volume": 419.0715270361362,
"volume_molar": 15.773173276998484,
"formula_full": "Al2 C10 N2 Cl2",
"formula_reduced": "AlC5NCl",
"formula_anonymous": "ABCD5",
"energy": -108.59590504,
"energy_per_atom": -6.787244065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.64590504,
"band_gap": 0.4952999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.391000Z",
"spacegroup": 11
},
{
"id": "mp-1014303",
"created_at": "2022-09-04T14:40:42.884031Z",
"structure_string": "Cr3 N2\n1.0\n2.026114 -2.026114 0.000000\n2.026114 2.026114 0.000000\n-2.026114 0.000000 5.767675\nCr N\n3 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.653154 0.653154 0.306307 Cr\n0.346846 0.346846 0.693693 Cr\n0.831651 0.831651 0.663301 N\n0.168349 0.168349 0.336699 N\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 6.452268059679345,
"density_atomic": 0.10558724862343409,
"volume": 47.35420294766822,
"volume_molar": 5.703473514569298,
"formula_full": "Cr3 N2",
"formula_reduced": "Cr3N2",
"formula_anonymous": "A2B3",
"energy": -48.09392672,
"energy_per_atom": -9.618785343999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.37192672,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7254435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.570000Z",
"spacegroup": 139
}
]
}