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{
"id": "mp-861645",
"created_at": "2022-09-04T14:40:09.122678Z",
"structure_string": "Ca2 Mg1 Tl1\n1.0\n0.000000 3.903418 3.903418\n3.903418 0.000000 3.903418\n3.903418 3.903418 0.000000\nCa Mg Tl\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Tl\n",
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{
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{
"id": "mp-5858",
"created_at": "2022-09-04T14:45:07.436261Z",
"structure_string": "Cd1 Pt1 F6\n1.0\n5.154274 -2.640877 0.000000\n5.154274 2.640877 0.000000\n3.801177 0.000000 4.369419\nCd Pt F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Pt\n0.425558 0.116760 0.723356 F\n0.723356 0.425558 0.116760 F\n0.883240 0.276644 0.574442 F\n0.276644 0.574442 0.883240 F\n0.574442 0.883240 0.276644 F\n0.116760 0.723356 0.425558 F\n",
"nsites": 8,
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"volume": 118.95134705767357,
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"formula_full": "Cd1 Pt1 F6",
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"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:36:50.743000Z",
"spacegroup": 148
},
{
"id": "mp-1178953",
"created_at": "2022-09-04T14:39:31.264778Z",
"structure_string": "Tm2 O6\n1.0\n3.196754 -5.536940 0.000000\n3.196754 5.536940 0.000000\n0.000000 0.000000 3.360292\nTm O\n2 6\ndirect\n0.333333 0.666667 0.250000 Tm\n0.666667 0.333333 0.750000 Tm\n0.942444 0.578000 0.250000 O\n0.635556 0.057556 0.250000 O\n0.422000 0.364444 0.250000 O\n0.057556 0.422000 0.750000 O\n0.364444 0.942444 0.750000 O\n0.578000 0.635556 0.750000 O\n",
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"elements": [
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"density": 6.056440930828505,
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"volume": 118.95591676064136,
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"formula_full": "Tm2 O6",
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"updated_at": "2021-11-28T01:34:23.591000Z",
"spacegroup": 176
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{
"id": "mp-1222803",
"created_at": "2022-09-04T14:48:30.413709Z",
"structure_string": "Li2 V1 Fe1 S4\n1.0\n1.692750 -2.931928 0.000000\n1.692750 2.931928 0.000000\n0.000000 0.000000 11.984657\nLi V Fe S\n2 1 1 4\ndirect\n0.000000 0.000000 0.758326 Li\n0.000000 0.000000 0.241674 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.900531 S\n0.666667 0.333333 0.383099 S\n0.333333 0.666667 0.616901 S\n0.333333 0.666667 0.099469 S\n",
"nsites": 8,
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"elements": [
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"V",
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],
"chemical_system": "Fe-Li-S-V",
"density": 3.474737420736266,
"density_atomic": 0.06724937597404715,
"volume": 118.96021166185031,
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"formula_full": "Li2 V1 Fe1 S4",
"formula_reduced": "Li2VFeS4",
"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:39:57.225000Z",
"spacegroup": 164
},
{
"id": "mp-1221896",
"created_at": "2022-09-04T14:44:00.481798Z",
"structure_string": "Mn2 Cu1 Sb2 Pt1\n1.0\n7.259831 -2.191772 0.000000\n7.259831 2.191772 0.000000\n6.598126 0.000000 3.738147\nMn Cu Sb Pt\n2 1 2 1\ndirect\n0.750468 0.750468 0.750468 Mn\n0.249373 0.249373 0.249373 Mn\n0.124613 0.124613 0.124613 Cu\n0.002237 0.002237 0.002237 Sb\n0.497971 0.497971 0.497971 Sb\n0.625338 0.625338 0.625338 Pt\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.543007284209356,
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"volume": 118.96199996246452,
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"formula_full": "Mn2 Cu1 Sb2 Pt1",
"formula_reduced": "Mn2CuSb2Pt",
"formula_anonymous": "ABC2D2",
"energy": -37.93933563,
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"updated_at": "2021-11-28T01:36:30.637000Z",
"spacegroup": 160
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{
"id": "mp-1956",
"created_at": "2022-09-04T14:40:19.556493Z",
"structure_string": "Tm2 Ga4\n1.0\n-2.123399 3.435568 4.076842\n2.123399 -3.435568 4.076842\n2.123399 3.435568 -4.076842\nTm Ga\n2 4\ndirect\n0.193698 0.443698 0.750000 Tm\n0.806302 0.556302 0.250000 Tm\n0.389054 0.838908 0.550146 Ga\n0.610946 0.161092 0.449854 Ga\n0.211238 0.161092 0.050146 Ga\n0.788762 0.838908 0.949854 Ga\n",
"nsites": 6,
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"density": 8.608977321090435,
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"volume": 118.96358114844028,
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"formula_full": "Tm2 Ga4",
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"updated_at": "2021-11-28T01:34:47.318000Z",
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{
"id": "mp-1218102",
"created_at": "2022-09-04T14:47:09.595746Z",
"structure_string": "Sr1 Nd1 Mn2 O6\n1.0\n-2.731326 2.731326 3.986658\n2.731326 -2.731326 3.986658\n2.731326 2.731326 -3.986658\nSr Nd Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Nd\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.463225 0.060387 0.000000 O\n0.060387 0.463225 0.000000 O\n0.536775 0.536775 0.597162 O\n0.939613 0.939613 0.402838 O\n",
"nsites": 10,
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"Mn",
"O"
],
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"density": 6.110036639081669,
"density_atomic": 0.08405894792988067,
"volume": 118.96413464919506,
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"formula_full": "Sr1 Nd1 Mn2 O6",
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"formula_anonymous": "ABC2D6",
"energy": -81.75169051,
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{
"id": "mp-1225700",
"created_at": "2022-09-04T14:43:16.385959Z",
"structure_string": "Cu6 Au1 N2\n1.0\n3.891075 0.000000 0.000000\n0.000000 3.891075 0.000000\n0.000000 0.000000 7.858112\nCu Au N\n6 1 2\ndirect\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.251862 Cu\n0.500000 0.000000 0.748138 Cu\n0.000000 0.500000 0.251862 Cu\n0.000000 0.500000 0.748138 Cu\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.261290 N\n0.500000 0.500000 0.738710 N\n",
"nsites": 9,
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"density": 8.46150678205171,
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{
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"structure_string": "Dy2 Ga3 Cu1\n1.0\n2.185248 -3.784960 0.000000\n2.185248 3.784960 0.000000\n0.000000 0.000000 7.192749\nDy Ga Cu\n2 3 1\ndirect\n0.333333 0.666667 0.730977 Dy\n0.333333 0.666667 0.260737 Dy\n0.666667 0.333333 0.475592 Ga\n0.666667 0.333333 0.045494 Ga\n0.000000 0.000000 0.950691 Ga\n0.000000 0.000000 0.536510 Cu\n",
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{
"id": "mp-1207412",
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"volume": 118.99260442265164,
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"formula_full": "Zr2 S2 O1",
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{
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"created_at": "2022-09-04T14:40:42.238395Z",
"structure_string": "La1 Pm1 Mg2\n1.0\n0.000000 3.904043 3.904043\n3.904043 0.000000 3.904043\n3.904043 3.904043 0.000000\nLa Pm Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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"density": 4.63967093635332,
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"volume": 119.00734680503915,
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]
}