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{
"id": "mp-649878",
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"structure_string": "Sn2 S32 I8\n1.0\n0.000000 11.490164 11.896911\n7.463477 0.000000 11.896911\n7.463477 11.490164 0.000000\nSn S I\n2 32 8\ndirect\n0.997819 0.002181 0.002181 Sn\n0.247819 0.252181 0.252181 Sn\n0.817763 0.173230 0.534074 S\n0.610090 0.201270 0.515999 S\n0.438811 0.738048 0.440875 S\n0.681777 0.651481 0.793671 S\n0.304338 0.712755 0.518782 S\n0.544010 0.857646 0.575245 S\n0.752805 0.213855 0.418239 S\n0.731218 0.785876 0.945662 S\n0.672641 0.515999 0.201270 S\n0.023099 0.575245 0.857646 S\n0.809125 0.867734 0.811189 S\n0.849554 0.664622 0.006504 S\n0.873072 0.793671 0.651481 S\n0.474932 0.534074 0.173230 S\n0.598519 0.568223 0.376928 S\n0.715926 0.775068 0.432237 S\n0.511952 0.811189 0.867734 S\n0.456329 0.376928 0.568223 S\n0.382266 0.440875 0.738048 S\n0.537245 0.945662 0.785876 S\n0.243496 0.770681 0.400446 S\n0.831761 0.634900 0.497195 S\n0.036145 0.497195 0.634900 S\n0.674755 0.226901 0.705990 S\n0.392354 0.705990 0.226901 S\n0.464124 0.518782 0.712755 S\n0.076770 0.432237 0.775068 S\n0.479319 0.006504 0.664622 S\n0.734001 0.577359 0.639910 S\n0.615100 0.418239 0.213855 S\n0.048730 0.639910 0.577359 S\n0.585378 0.400446 0.770681 S\n0.190282 0.799447 0.005950 I\n0.241781 0.450784 0.245339 I\n0.004321 0.005950 0.799447 I\n0.799216 0.008219 0.187904 I\n0.450553 0.059718 0.245679 I\n0.244050 0.245679 0.059718 I\n0.062096 0.245339 0.450784 I\n0.004661 0.187904 0.008219 I\n",
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"formula_full": "Sn2 S32 I8",
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"spacegroup": 43
},
{
"id": "mp-1186188",
"created_at": "2022-09-04T14:43:17.361753Z",
"structure_string": "Na1 Tl1 Hg2\n1.0\n0.000000 3.798925 3.798925\n3.798925 0.000000 3.798925\n3.798925 3.798925 0.000000\nNa Tl Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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"density": 9.518727506151427,
"density_atomic": 0.03647941261895372,
"volume": 109.65088834576542,
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"formula_full": "Na1 Tl1 Hg2",
"formula_reduced": "NaTlHg2",
"formula_anonymous": "ABC2",
"energy": -4.964833,
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"updated_at": "2021-11-28T01:36:01.402000Z",
"spacegroup": 225
},
{
"id": "mp-864978",
"created_at": "2022-09-04T14:43:17.391144Z",
"structure_string": "Mg2 Ag1 Au1\n1.0\n0.000000 3.315180 3.315180\n3.315180 0.000000 3.315180\n3.315180 3.315180 0.000000\nMg Ag Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ag-Au-Mg",
"density": 8.054142684615984,
"density_atomic": 0.054891949428900334,
"volume": 72.87043075744765,
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"formula_full": "Mg2 Ag1 Au1",
"formula_reduced": "Mg2AgAu",
"formula_anonymous": "ABC2",
"energy": -11.08169954,
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"updated_at": "2021-11-28T01:36:02.656000Z",
"spacegroup": 225
},
{
"id": "mp-1041494",
"created_at": "2022-09-04T14:43:17.431363Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n-3.001608 3.006657 4.043342\n3.001608 -3.006657 4.043342\n3.001608 3.006657 -4.043342\nMg Cu O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.135550 0.885550 0.250000 Cu\n0.864450 0.114450 0.750000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.737721 0.257953 0.020231 O\n0.718497 0.242785 0.475713 O\n0.737721 0.717490 0.479769 O\n0.267072 0.242785 0.024287 O\n0.732928 0.757215 0.975713 O\n0.281503 0.757215 0.524287 O\n0.262279 0.282510 0.520231 O\n0.262279 0.742047 0.979769 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cu-Mg-O",
"density": 4.900897000313781,
"density_atomic": 0.09591570131027197,
"volume": 145.96150378666613,
"volume_molar": 6.278576581032689,
"formula_full": "Mg2 Cu4 O8",
"formula_reduced": "Mg(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -78.85531487,
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"updated_at": "2021-11-28T01:36:10.506000Z",
"spacegroup": 74
},
{
"id": "mp-1246627",
"created_at": "2022-09-04T14:43:17.446328Z",
"structure_string": "Ga4 Bi4 N8\n1.0\n7.626261 0.000000 0.809809\n0.000000 6.535121 0.000000\n-1.965365 0.000000 5.475561\nGa Bi N\n4 4 8\ndirect\n0.125080 0.360765 0.636803 Ga\n0.874920 0.860765 0.863197 Ga\n0.874920 0.639235 0.363197 Ga\n0.125080 0.139235 0.136803 Ga\n0.304682 0.884741 0.687742 Bi\n0.695318 0.384741 0.812258 Bi\n0.695318 0.115259 0.312258 Bi\n0.304682 0.615259 0.187742 Bi\n0.146102 0.874708 0.968388 N\n0.853898 0.374708 0.531612 N\n0.853898 0.125292 0.031612 N\n0.146102 0.625292 0.468388 N\n0.212283 0.353563 0.971399 N\n0.787717 0.853563 0.528601 N\n0.787717 0.646437 0.028601 N\n0.212283 0.146437 0.471399 N\n",
"nsites": 16,
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"elements": [
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"Bi",
"N"
],
"chemical_system": "Bi-Ga-N",
"density": 7.191304022020823,
"density_atomic": 0.05647821714823515,
"volume": 283.29506149257,
"volume_molar": 10.662767105756954,
"formula_full": "Ga4 Bi4 N8",
"formula_reduced": "GaBiN2",
"formula_anonymous": "ABC2",
"energy": -94.31342444,
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"updated_at": "2021-11-28T01:36:11.863000Z",
"spacegroup": 14
},
{
"id": "mp-1045627",
"created_at": "2022-09-04T14:43:17.455332Z",
"structure_string": "Al1 Cu7 O12\n1.0\n-3.618987 3.618987 3.618987\n3.618987 -3.618987 3.618987\n3.618987 3.618987 -3.618987\nAl Cu O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.299274 0.133268 0.833994 O\n0.700726 0.866732 0.166006 O\n0.700726 0.534719 0.833994 O\n0.465281 0.166006 0.299274 O\n0.166006 0.299274 0.465281 O\n0.833994 0.299274 0.133268 O\n0.866732 0.166006 0.700726 O\n0.833994 0.700726 0.534719 O\n0.299274 0.465281 0.166006 O\n0.534719 0.833994 0.700726 O\n0.166006 0.700726 0.866732 O\n0.133268 0.833994 0.299274 O\n",
"nsites": 20,
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"elements": [
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"Cu",
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],
"chemical_system": "Al-Cu-O",
"density": 5.813837509668662,
"density_atomic": 0.10548942744979418,
"volume": 189.59245948622333,
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"formula_full": "Al1 Cu7 O12",
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"formula_anonymous": "AB7C12",
"energy": -110.77775951,
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"updated_at": "2021-11-28T01:36:03.037000Z",
"spacegroup": 204
},
{
"id": "mp-861691",
"created_at": "2022-09-04T14:43:17.463989Z",
"structure_string": "Fe6 O6 F6\n1.0\n5.683352 0.000000 0.000000\n2.001867 5.327715 0.000000\n2.644329 1.848074 6.958654\nFe O F\n6 6 6\ndirect\n0.331128 0.337102 0.167465 Fe\n0.659587 0.672434 0.346970 Fe\n0.375894 0.318910 0.670338 Fe\n0.634995 0.654656 0.824512 Fe\n0.003817 0.024846 0.491615 Fe\n0.988421 0.000111 0.998120 Fe\n0.360334 0.974261 0.333840 O\n0.565702 0.559271 0.627522 O\n0.656625 0.012767 0.667836 O\n0.966981 0.373853 0.329088 O\n0.288182 0.701854 0.001040 O\n0.693707 0.299991 0.998125 O\n0.043791 0.623093 0.667273 F\n0.111323 0.107608 0.701321 F\n0.762006 0.769394 0.044297 F\n0.431754 0.433820 0.375169 F\n0.226941 0.231646 0.958757 F\n0.898811 0.904384 0.296713 F\n",
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"density": 4.295562993731084,
"density_atomic": 0.08542829180540475,
"volume": 210.70303080625573,
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"formula_full": "Fe6 O6 F6",
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{
"id": "mp-1246000",
"created_at": "2022-09-04T14:43:17.571978Z",
"structure_string": "Li2 Mn2 N4\n1.0\n5.275525 0.251931 -0.339712\n-2.163716 4.015536 0.000000\n-6.223618 -3.353510 4.521979\nLi Mn N\n2 2 4\ndirect\n0.000000 0.500000 0.750000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.068481 0.125000 N\n0.500000 0.931519 0.625000 N\n0.363040 0.431519 0.306519 N\n0.636960 0.568481 0.943481 N\n",
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"volume": 87.3040773592129,
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"formula_full": "Li2 Mn2 N4",
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{
"id": "mp-1216494",
"created_at": "2022-09-04T14:43:17.416526Z",
"structure_string": "V6 Ag1 O15\n1.0\n0.000000 -3.663993 0.000000\n-7.397349 -1.831996 2.643473\n0.005843 0.000000 -10.238976\nV Ag O\n6 1 15\ndirect\n0.882839 0.234321 0.117241 V\n0.114415 0.771170 0.885061 V\n0.663071 0.673859 0.099410 V\n0.336516 0.326968 0.898169 V\n0.712409 0.575181 0.408955 V\n0.286830 0.426339 0.591126 V\n0.003481 0.993038 0.401557 Ag\n0.241997 0.516006 0.429458 O\n0.759169 0.481662 0.572391 O\n0.602176 0.795648 0.469243 O\n0.397565 0.204870 0.524868 O\n0.366557 0.266887 0.072978 O\n0.633651 0.732698 0.924096 O\n0.737707 0.524586 0.223677 O\n0.264034 0.471932 0.777998 O\n0.000027 0.999947 0.999257 O\n0.893126 0.213749 0.272185 O\n0.109269 0.781462 0.728736 O\n0.563013 0.873974 0.223547 O\n0.435218 0.129565 0.783051 O\n0.186604 0.626791 0.052991 O\n0.814226 0.371548 0.947504 O\n",
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{
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