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{
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{
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{
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{
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{
"id": "mp-1199240",
"created_at": "2022-09-04T14:39:13.951315Z",
"structure_string": "Cs10 Mo16 P2 H12 O64\n1.0\n9.154403 0.000000 0.000000\n-4.577202 11.811364 0.000000\n0.000000 0.000000 16.745928\nCs Mo P H O\n10 16 2 12 64\ndirect\n0.120215 0.240429 0.250000 Cs\n0.879785 0.759571 0.750000 Cs\n0.116959 0.233918 0.961911 Cs\n0.883041 0.766082 0.038089 Cs\n0.116959 0.233918 0.538089 Cs\n0.883041 0.766082 0.461911 Cs\n0.360962 0.721923 0.027261 Cs\n0.639038 0.278077 0.972739 Cs\n0.360962 0.721923 0.472739 Cs\n0.639038 0.278077 0.527261 Cs\n0.914801 0.475614 0.148714 Mo\n0.439186 0.524386 0.851286 Mo\n0.914801 0.475614 0.351286 Mo\n0.439186 0.524386 0.648714 Mo\n0.085199 0.524386 0.851286 Mo\n0.560814 0.475614 0.148714 Mo\n0.085199 0.524386 0.648714 Mo\n0.560814 0.475614 0.351286 Mo\n0.702955 0.034928 0.153212 Mo\n0.668027 0.965072 0.846788 Mo\n0.702955 0.034928 0.346788 Mo\n0.668027 0.965072 0.653212 Mo\n0.297045 0.965072 0.846788 Mo\n0.331973 0.034928 0.153212 Mo\n0.297045 0.965072 0.653212 Mo\n0.331973 0.034928 0.346788 Mo\n0.627605 0.255210 0.250000 P\n0.372395 0.744790 0.750000 P\n0.811877 0.623753 0.250000 H\n0.188123 0.376247 0.750000 H\n0.443834 0.887668 0.250000 H\n0.556166 0.112332 0.750000 H\n0.991576 0.151547 0.750000 H\n0.840029 0.848453 0.250000 H\n0.008424 0.848453 0.250000 H\n0.159971 0.151547 0.750000 H\n0.261013 0.694013 0.250000 H\n0.567000 0.305987 0.750000 H\n0.738987 0.305987 0.750000 H\n0.433000 0.694013 0.250000 H\n0.769994 0.539988 0.250000 O\n0.230006 0.460012 0.750000 O\n0.666657 0.333315 0.174731 O\n0.333343 0.666685 0.825269 O\n0.666657 0.333315 0.325269 O\n0.333343 0.666685 0.674731 O\n0.967539 0.423649 0.250000 O\n0.543891 0.576351 0.750000 O\n0.032461 0.576351 0.750000 O\n0.456109 0.423649 0.250000 O\n0.753544 0.507088 0.087855 O\n0.246456 0.492912 0.912145 O\n0.753544 0.507088 0.412145 O\n0.246456 0.492912 0.587855 O\n0.971531 0.391654 0.082565 O\n0.579877 0.608346 0.917435 O\n0.971531 0.391654 0.417435 O\n0.579877 0.608346 0.582565 O\n0.028469 0.608346 0.917435 O\n0.420123 0.391654 0.082565 O\n0.028469 0.608346 0.582565 O\n0.420123 0.391654 0.417435 O\n0.060123 0.610158 0.143330 O\n0.449965 0.389842 0.856670 O\n0.060123 0.610158 0.356670 O\n0.449965 0.389842 0.643330 O\n0.939877 0.389842 0.856670 O\n0.550035 0.610158 0.143330 O\n0.939877 0.389842 0.643330 O\n0.550035 0.610158 0.356670 O\n0.486208 0.972416 0.250000 O\n0.513792 0.027584 0.750000 O\n0.726875 0.178018 0.250000 O\n0.548857 0.821982 0.750000 O\n0.273125 0.821982 0.750000 O\n0.451143 0.178018 0.250000 O\n0.796404 0.000212 0.250000 O\n0.796192 0.999788 0.750000 O\n0.203596 0.999788 0.750000 O\n0.203808 0.000212 0.250000 O\n0.543049 0.086098 0.110438 O\n0.456951 0.913902 0.889562 O\n0.543049 0.086098 0.389562 O\n0.456951 0.913902 0.610438 O\n0.868249 0.122919 0.102561 O\n0.745330 0.877081 0.897439 O\n0.868249 0.122919 0.397439 O\n0.745330 0.877081 0.602561 O\n0.131751 0.877081 0.897439 O\n0.254670 0.122919 0.102561 O\n0.131751 0.877081 0.602561 O\n0.254670 0.122919 0.397439 O\n0.653052 0.903174 0.107456 O\n0.749877 0.096826 0.892544 O\n0.653052 0.903174 0.392544 O\n0.749877 0.096826 0.607456 O\n0.346948 0.096826 0.892544 O\n0.250123 0.903174 0.107456 O\n0.346948 0.096826 0.607456 O\n0.250123 0.903174 0.392544 O\n0.101510 0.203021 0.750000 O\n0.898490 0.796979 0.250000 O\n0.371200 0.742399 0.250000 O\n0.628800 0.257601 0.750000 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Cs",
"Mo",
"P",
"H",
"O"
],
"chemical_system": "Cs-H-Mo-O-P",
"density": 3.6335832209332395,
"density_atomic": 0.057437302941070266,
"volume": 1810.6699770827036,
"volume_molar": 10.484720646055784,
"formula_full": "Cs10 Mo16 P2 H12 O64",
"formula_reduced": "Cs5Mo8P(H3O16)2",
"formula_anonymous": "AB5C6D8E32",
"energy": -759.5871075,
"energy_per_atom": -7.3037221875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -664.3871075,
"band_gap": 3.5554,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0395631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.328000Z",
"spacegroup": 63
},
{
"id": "mp-1232588",
"created_at": "2022-09-04T14:39:44.124262Z",
"structure_string": "Sr4 Mn4 Bi8\n1.0\n4.655378 -0.000232 0.004548\n2.336883 2.323071 11.313094\n0.000574 -9.235251 -0.008961\nSr Mn Bi\n4 4 8\ndirect\n0.882212 0.239598 0.560676 Sr\n0.882273 0.239458 0.060731 Sr\n0.121828 0.760596 0.439740 Sr\n0.121900 0.760448 0.939028 Sr\n0.250119 0.500259 0.627489 Mn\n0.752144 0.499085 0.371488 Mn\n0.249203 0.501388 0.128031 Mn\n0.752881 0.499014 0.872304 Mn\n0.978575 0.999996 0.749786 Bi\n0.978548 0.999996 0.249760 Bi\n0.512640 0.999997 0.000588 Bi\n0.512584 0.000120 0.500554 Bi\n0.677510 0.645256 0.659366 Bi\n0.676449 0.646417 0.159726 Bi\n0.325456 0.354247 0.339976 Bi\n0.325677 0.354124 0.840757 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"Bi"
],
"chemical_system": "Bi-Mn-Sr",
"density": 7.657525931653069,
"density_atomic": 0.032908580655982164,
"volume": 486.1953837286355,
"volume_molar": 18.299606485475355,
"formula_full": "Sr4 Mn4 Bi8",
"formula_reduced": "SrMnBi2",
"formula_anonymous": "ABC2",
"energy": -78.77970189,
"energy_per_atom": -4.923731368125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.77970189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.3120497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.328000Z",
"spacegroup": 44
}
]
}