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{
"id": "mp-1224473",
"created_at": "2022-09-04T14:39:39.422505Z",
"structure_string": "Hf2 Ni1 S4\n1.0\n1.775660 6.513638 0.000000\n-1.775660 6.513638 0.000000\n0.000000 2.797479 5.424830\nHf Ni S\n2 1 4\ndirect\n0.744894 0.744894 0.253939 Hf\n0.255106 0.255106 0.746061 Hf\n0.000000 0.000000 0.000000 Ni\n0.116968 0.116968 0.207737 S\n0.617409 0.617409 0.719030 S\n0.382591 0.382591 0.280970 S\n0.883032 0.883032 0.792263 S\n",
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{
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"structure_string": "Sr2 Ag2 As2\n1.0\n2.288586 -3.963947 0.000000\n2.288586 3.963947 0.000000\n0.000000 0.000000 8.471646\nSr Ag As\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.666667 0.333333 0.750000 As\n0.333333 0.666667 0.250000 As\n",
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"spacegroup": 194
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{
"id": "mp-1096787",
"created_at": "2022-09-04T14:39:39.512555Z",
"structure_string": "Al2 Zn2 S5\n1.0\n15.101755 -1.859230 0.000000\n15.101755 1.859230 0.000000\n14.872859 0.000000 3.212135\nAl Zn S\n2 2 5\ndirect\n0.104267 0.104267 0.104267 Al\n0.922976 0.922976 0.922976 Al\n0.688946 0.688946 0.688946 Zn\n0.517137 0.517137 0.517137 Zn\n0.005479 0.005479 0.005479 S\n0.467352 0.467352 0.467352 S\n0.608052 0.608052 0.608052 S\n0.745336 0.745336 0.745336 S\n0.872455 0.872455 0.872455 S\n",
"nsites": 9,
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"density": 3.1770012129718177,
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"volume": 180.37831429583375,
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"formula_full": "Al2 Zn2 S5",
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"updated_at": "2021-11-28T01:34:24.136000Z",
"spacegroup": 160
},
{
"id": "mp-1207369",
"created_at": "2022-09-04T14:39:39.538938Z",
"structure_string": "Li2 Ga2 Pt2\n1.0\n-2.101439 -3.639799 0.000000\n-2.101439 3.639799 0.000000\n0.000000 0.000000 -5.420199\nLi Ga Pt\n2 2 2\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 6,
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],
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"density": 10.884438577121701,
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"volume": 82.91620501564641,
"volume_molar": 8.322217631487344,
"formula_full": "Li2 Ga2 Pt2",
"formula_reduced": "LiGaPt",
"formula_anonymous": "ABC",
"energy": -25.84111854,
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"spacegroup": 194
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{
"id": "mp-29585",
"created_at": "2022-09-04T14:39:39.085424Z",
"structure_string": "K4 Cd1 As2\n1.0\n9.535876 -2.923947 0.000000\n9.535876 2.923947 0.000000\n8.639318 0.000000 4.984434\nK Cd As\n4 1 2\ndirect\n0.208403 0.208403 0.208403 K\n0.791597 0.791597 0.791597 K\n0.391803 0.391803 0.391803 K\n0.608197 0.608197 0.608197 K\n0.000000 0.000000 0.000000 Cd\n0.910498 0.910498 0.910498 As\n0.089502 0.089502 0.089502 As\n",
"nsites": 7,
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"elements": [
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"Cd",
"As"
],
"chemical_system": "As-Cd-K",
"density": 2.501045306546926,
"density_atomic": 0.025183848799389518,
"volume": 277.9559254727453,
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"formula_full": "K4 Cd1 As2",
"formula_reduced": "K4CdAs2",
"formula_anonymous": "AB2C4",
"energy": -17.64494568,
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"updated_at": "2021-11-28T01:34:35.400000Z",
"spacegroup": 166
},
{
"id": "mp-756178",
"created_at": "2022-09-04T14:39:39.682381Z",
"structure_string": "Li2 Ti2 V2 O10\n1.0\n4.643776 -4.780921 0.000000\n4.643776 4.780921 0.000000\n0.000000 0.000000 4.600665\nLi Ti V O\n2 2 2 10\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.250000 0.250000 0.500000 Ti\n0.750000 0.750000 0.500000 Ti\n0.750000 0.250000 0.621900 V\n0.250000 0.750000 0.378100 V\n0.257668 0.024994 0.271994 O\n0.750000 0.250000 0.264784 O\n0.475006 0.242332 0.728006 O\n0.024994 0.257668 0.728006 O\n0.242332 0.475006 0.271994 O\n0.757668 0.524994 0.728006 O\n0.975006 0.742332 0.271994 O\n0.524994 0.757668 0.271994 O\n0.250000 0.750000 0.735216 O\n0.742332 0.975006 0.728006 O\n",
"nsites": 16,
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"elements": [
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"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.019717358284142,
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"volume": 204.28356904864614,
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"formula_full": "Li2 Ti2 V2 O10",
"formula_reduced": "LiTiVO5",
"formula_anonymous": "ABCD5",
"energy": -131.22779971,
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"updated_at": "2021-11-28T01:34:26.648000Z",
"spacegroup": 67
},
{
"id": "mp-1190236",
"created_at": "2022-09-04T14:39:39.752569Z",
"structure_string": "La4 Ir14\n1.0\n13.269116 -2.714713 0.000000\n13.269116 2.714713 0.000000\n12.713716 0.000000 4.669104\nLa Ir\n4 14\ndirect\n0.949333 0.949333 0.949333 La\n0.050667 0.050667 0.050667 La\n0.852522 0.852522 0.852522 La\n0.147478 0.147478 0.147478 La\n0.500000 0.500000 0.500000 Ir\n0.722038 0.722038 0.722038 Ir\n0.277962 0.277962 0.277962 Ir\n0.612046 0.612046 0.612046 Ir\n0.387954 0.387954 0.387954 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.392726 0.888672 0.392726 Ir\n0.392726 0.392726 0.888672 Ir\n0.888672 0.392726 0.392726 Ir\n0.607274 0.111328 0.607274 Ir\n0.607274 0.607274 0.111328 Ir\n0.111328 0.607274 0.607274 Ir\n",
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"formula_full": "La4 Ir14",
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"updated_at": "2021-11-28T01:34:24.421000Z",
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}
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}