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{
"id": "mp-1046114",
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"structure_string": "Sr2 Ti2 Zn2 P4 O16\n1.0\n5.570714 0.000000 0.000000\n-0.838838 6.901648 0.000000\n-2.492571 -3.323728 8.590771\nSr Ti Zn P O\n2 2 2 4 16\ndirect\n0.799738 0.253311 0.048074 Sr\n0.200262 0.746689 0.951926 Sr\n0.933253 0.689009 0.556104 Ti\n0.066747 0.310991 0.443896 Ti\n0.644408 0.260137 0.643726 Zn\n0.355592 0.739863 0.356274 Zn\n0.844958 0.812719 0.233512 P\n0.155042 0.187281 0.766488 P\n0.448253 0.276209 0.296816 P\n0.551747 0.723791 0.703184 P\n0.089482 0.339849 0.899991 O\n0.558084 0.743488 0.216967 O\n0.099237 0.961874 0.761661 O\n0.750138 0.578870 0.703169 O\n0.441916 0.256512 0.783033 O\n0.584740 0.818407 0.577101 O\n0.415260 0.181593 0.422899 O\n0.609291 0.878909 0.866407 O\n0.900763 0.038126 0.238339 O\n0.390709 0.121091 0.133593 O\n0.910518 0.660151 0.100009 O\n0.028217 0.802981 0.388648 O\n0.971783 0.197019 0.611352 O\n0.725160 0.411573 0.354906 O\n0.249862 0.421130 0.296831 O\n0.274840 0.588427 0.645094 O\n",
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{
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"structure_string": "Cd1 Fe3 Sn2 S8\n1.0\n-3.567005 3.704211 5.141862\n3.567005 -3.704211 5.141862\n3.567005 3.704211 -5.141862\nCd Fe Sn S\n1 3 2 8\ndirect\n0.224558 0.724558 0.500000 Cd\n0.003948 0.003948 0.000000 Fe\n0.628120 0.378250 0.750129 Fe\n0.628120 0.877991 0.249871 Fe\n0.619506 0.373566 0.245940 Sn\n0.127625 0.373566 0.754060 Sn\n0.855470 0.097552 0.242082 S\n0.855470 0.613387 0.757918 S\n0.841046 0.125413 0.715633 S\n0.409780 0.125413 0.284367 S\n0.406294 0.659008 0.252714 S\n0.406294 0.153580 0.747286 S\n0.428276 0.621884 0.806392 S\n0.815491 0.621884 0.193608 S\n",
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"volume": 271.75643906045997,
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"formula_full": "Cd1 Fe3 Sn2 S8",
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{
"id": "mp-1072982",
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"structure_string": "Gd2 Ge4\n1.0\n-2.008793 2.008793 8.197459\n2.008793 -2.008793 8.197459\n2.008793 2.008793 -8.197459\nGd Ge\n2 4\ndirect\n0.750000 0.250000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.171595 0.671595 0.500000 Ge\n0.578405 0.578405 0.000000 Ge\n0.328405 0.828405 0.500000 Ge\n0.421595 0.421595 0.000000 Ge\n",
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"density": 7.593428768385372,
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"spacegroup": 141
},
{
"id": "mp-1235585",
"created_at": "2022-09-04T14:41:11.278386Z",
"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.635795 4.800024 3.097189\n0.171901 5.024253 -3.161171\n-4.817601 -0.163877 -3.134981\nLi Mn O F\n1 6 5 7\ndirect\n0.328976 0.182646 0.680979 Li\n0.833569 0.674913 0.658548 Mn\n0.677938 0.335421 0.335483 Mn\n0.331247 0.695581 0.644406 Mn\n0.154228 0.321191 0.298455 Mn\n0.514089 0.975164 0.070492 Mn\n0.982127 0.996804 0.004916 Mn\n0.629560 0.573813 0.546820 O\n0.957323 0.209452 0.234158 O\n0.700081 0.104465 0.125336 O\n0.033207 0.789538 0.762859 O\n0.332930 0.994148 0.389787 O\n0.621079 0.034188 0.681357 F\n0.327167 0.372380 0.922817 F\n0.290159 0.911757 0.936653 F\n0.373244 0.433701 0.402568 F\n0.671145 0.627677 0.017658 F\n0.034158 0.308080 0.694795 F\n0.004069 0.677833 0.300247 F\n",
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{
"id": "mp-1219200",
"created_at": "2022-09-04T14:41:11.324918Z",
"structure_string": "Sm4 Fe3 Co1 As4 O4\n1.0\n5.658829 0.000000 0.000000\n0.000000 5.658829 0.000000\n0.000000 0.000000 9.099402\nSm Fe Co As O\n4 3 1 4 4\ndirect\n0.249931 0.249931 0.873366 Sm\n0.750069 0.750069 0.873366 Sm\n0.750069 0.249931 0.126634 Sm\n0.249931 0.750069 0.126634 Sm\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Co\n0.244911 0.244911 0.324105 As\n0.755089 0.755089 0.324105 As\n0.755089 0.244911 0.675895 As\n0.244911 0.755089 0.675895 As\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "As-Co-Fe-O-Sm",
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"density_atomic": 0.054910321891678895,
"volume": 291.3841960635936,
"volume_molar": 10.967229024589992,
"formula_full": "Sm4 Fe3 Co1 As4 O4",
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},
{
"id": "mp-972542",
"created_at": "2022-09-04T14:41:13.431502Z",
"structure_string": "Sm1 Tl1 Au2\n1.0\n0.000000 3.601433 3.601433\n3.601433 0.000000 3.601433\n3.601433 3.601433 0.000000\nSm Tl Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Tl\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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"formula_full": "Sm1 Tl1 Au2",
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"formula_anonymous": "ABC2",
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{
"id": "mp-11084",
"created_at": "2022-09-04T14:41:13.436658Z",
"structure_string": "Eu4 Cd4 Au4\n1.0\n4.558749 0.000000 0.000000\n0.000000 7.568324 0.000000\n0.000000 0.000000 8.945707\nEu Cd Au\n4 4 4\ndirect\n0.750000 0.461074 0.816650 Eu\n0.250000 0.038926 0.316650 Eu\n0.750000 0.961074 0.683350 Eu\n0.250000 0.538926 0.183350 Eu\n0.250000 0.645127 0.560192 Cd\n0.250000 0.145127 0.939808 Cd\n0.750000 0.354873 0.439808 Cd\n0.750000 0.854873 0.060192 Cd\n0.250000 0.755275 0.874302 Au\n0.250000 0.255275 0.625698 Au\n0.750000 0.744725 0.374302 Au\n0.750000 0.244725 0.125698 Au\n",
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"formula_full": "Eu4 Cd4 Au4",
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{
"id": "mp-1207523",
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"structure_string": "Zr12 Fe2 Sn4 H20\n1.0\n4.095268 -7.093212 0.000000\n4.095268 7.093212 0.000000\n0.000000 0.000000 7.339850\nZr Fe Sn H\n12 2 4 20\ndirect\n0.745764 0.000000 0.000000 Zr\n0.000000 0.745764 0.000000 Zr\n0.745764 0.000000 0.500000 Zr\n0.254236 0.254236 0.000000 Zr\n0.000000 0.745764 0.500000 Zr\n0.254236 0.254236 0.500000 Zr\n0.421013 0.046636 0.250000 Zr\n0.953364 0.374378 0.250000 Zr\n0.046636 0.421013 0.750000 Zr\n0.625622 0.578987 0.250000 Zr\n0.374378 0.953364 0.750000 Zr\n0.578987 0.625622 0.750000 Zr\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.333333 0.666667 0.042928 Sn\n0.333333 0.666667 0.457072 Sn\n0.666667 0.333333 0.957072 Sn\n0.666667 0.333333 0.542928 Sn\n0.279153 0.000000 0.000000 H\n0.000000 0.279153 0.000000 H\n0.279153 0.000000 0.500000 H\n0.720847 0.720847 0.000000 H\n0.000000 0.279153 0.500000 H\n0.720847 0.720847 0.500000 H\n0.403477 0.291584 0.250000 H\n0.708416 0.111893 0.250000 H\n0.291584 0.403477 0.750000 H\n0.888107 0.596523 0.250000 H\n0.111893 0.708416 0.750000 H\n0.596523 0.888107 0.750000 H\n0.118372 0.237031 0.250000 H\n0.762969 0.881341 0.250000 H\n0.237031 0.118372 0.750000 H\n0.118659 0.881628 0.250000 H\n0.881341 0.762969 0.750000 H\n0.881628 0.118659 0.750000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n",
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{
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"structure_string": "Cd1 Ag3\n1.0\n4.216926 0.000000 0.000000\n0.000000 4.216926 0.000000\n0.000000 0.000000 4.216926\nCd Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
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{
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{
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{
"id": "mp-1079578",
"created_at": "2022-09-04T14:41:23.997300Z",
"structure_string": "Tb2 B4 C4\n1.0\n3.801374 0.000000 0.000000\n0.000000 3.801374 0.000000\n0.000000 0.000000 7.255559\nTb B C\n2 4 4\ndirect\n0.000000 0.000000 0.750000 Tb\n0.000000 0.000000 0.250000 Tb\n0.215486 0.500000 0.000000 B\n0.784514 0.500000 0.000000 B\n0.500000 0.215486 0.500000 B\n0.500000 0.784514 0.500000 B\n0.500000 0.187557 0.000000 C\n0.500000 0.812443 0.000000 C\n0.812443 0.500000 0.500000 C\n0.187557 0.500000 0.500000 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Tb",
"B",
"C"
],
"chemical_system": "B-C-Tb",
"density": 6.479870201962846,
"density_atomic": 0.09537793645470116,
"volume": 104.84605110689729,
"volume_molar": 6.313976778958893,
"formula_full": "Tb2 B4 C4",
"formula_reduced": "Tb(BC)2",
"formula_anonymous": "AB2C2",
"energy": -75.94627207,
"energy_per_atom": -7.594627207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.94627207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010914,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.916000Z",
"spacegroup": 131
}
]
}