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{
"id": "jvasp-107880",
"created_at": "2022-09-04T14:35:50.422305Z",
"updated_at": "2022-09-04T14:35:50.422338Z",
"structure_string": "Li2 Mn2 F6\n1.0\n3.209508 -0.000000 0.000000\n0.000000 4.847922 0.000000\n-0.000000 -0.000000 7.569862\nLi Mn F\n2 2 6\ndirect\n0.500000 0.031224 0.750000 Li\n0.500000 0.968777 0.250000 Li\n-0.000000 0.500000 -0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.249080 0.425231 F\n0.500000 0.249080 0.074769 F\n-0.000000 0.259086 0.750000 F\n-0.000000 0.740913 0.250000 F\n0.500000 0.750919 0.925231 F\n0.500000 0.750919 0.574769 F\n",
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{
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"structure_string": "Sr2 Be1 Bi1\n1.0\n3.819524 0.000000 0.000000\n0.000000 3.819524 -0.000000\n-0.000000 0.000000 9.105522\nSr Be Bi\n2 1 1\ndirect\n0.000000 0.000000 0.937256 Sr\n0.500000 0.500000 0.323405 Sr\n0.000000 0.000000 0.556140 Be\n0.500000 0.500000 0.683200 Bi\n",
"nsites": 4,
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{
"id": "jvasp-110940",
"created_at": "2022-09-04T14:38:48.221631Z",
"updated_at": "2022-09-04T14:38:48.221657Z",
"structure_string": "La4 Cu4 I2\n1.0\n4.262148 -0.000000 0.000000\n-2.131075 3.691128 0.000000\n0.000000 0.000000 17.346782\nLa Cu I\n4 4 2\ndirect\n0.000000 0.000000 0.106344 La\n0.000000 0.000000 0.893656 La\n0.000000 0.000000 0.606344 La\n0.000000 0.000000 0.393656 La\n0.333334 0.666667 0.500915 Cu\n0.666667 0.333334 0.499085 Cu\n0.666667 0.333334 0.000915 Cu\n0.333334 0.666667 0.999085 Cu\n0.333334 0.666667 0.250000 I\n0.666667 0.333334 0.750000 I\n",
"nsites": 10,
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"elements": [
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"I"
],
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"density": 6.471827376312406,
"density_atomic": 0.03664320458419663,
"volume": 272.90189582143614,
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"formula_full": "La4 Cu4 I2",
"formula_reduced": "La2Cu2I",
"formula_anonymous": "AB2C2",
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"spacegroup": 194
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{
"id": "jvasp-117590",
"created_at": "2022-09-04T14:38:53.375068Z",
"updated_at": "2022-09-04T14:38:53.375100Z",
"structure_string": "Ba1 O1 F1\n1.0\n4.942433 0.000000 0.000000\n0.000000 4.942433 0.000000\n0.000000 -0.000000 7.274732\nBa O F\n1 1 1\ndirect\n0.000000 0.000000 0.362891 Ba\n0.000000 0.000000 0.663996 O\n0.000000 0.000000 0.049702 F\n",
"nsites": 3,
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"elements": [
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"density": 1.6102685418438845,
"density_atomic": 0.016881952528586992,
"volume": 177.70456319670137,
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"formula_full": "Ba1 O1 F1",
"formula_reduced": "BaOF",
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"spacegroup": 99
},
{
"id": "jvasp-116875",
"created_at": "2022-09-04T14:38:47.408044Z",
"updated_at": "2022-09-04T14:38:47.408071Z",
"structure_string": "Li4 Mn2 F8\n1.0\n5.331387 -0.035664 -1.973746\n-2.541063 4.665924 -2.023065\n-0.015467 0.035664 5.684991\nLi Mn F\n4 2 8\ndirect\n0.748709 0.001869 0.253160 Li\n0.748708 0.495548 0.746839 Li\n0.745563 0.498713 0.246850 Li\n0.251862 0.498712 0.753149 Li\n0.369979 0.869978 0.500000 Mn\n0.119867 0.119867 0.000000 Mn\n0.463466 0.661809 0.198344 F\n0.463465 0.265121 0.801655 F\n0.036317 0.340075 0.303758 F\n0.036317 0.732558 0.696242 F\n0.515107 0.213443 0.301663 F\n0.590107 0.786340 0.803766 F\n0.982576 0.786341 0.196234 F\n0.911780 0.213443 0.698336 F\n",
"nsites": 14,
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"elements": [
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"chemical_system": "F-Li-Mn",
"density": 3.4030904680146334,
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"volume": 141.32373994420047,
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"formula_full": "Li4 Mn2 F8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 141
},
{
"id": "jvasp-102756",
"created_at": "2022-09-04T14:37:11.592145Z",
"updated_at": "2022-09-04T14:37:11.592172Z",
"structure_string": "Ga1 Ag1 Se2\n1.0\n4.007063 0.000000 0.000000\n0.000000 4.007063 0.000000\n0.000000 -0.000000 6.361776\nGa Ag Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ag\n-0.000000 0.500000 0.271962 Se\n0.500000 0.000000 0.728039 Se\n",
"nsites": 4,
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"elements": [
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"density": 5.454128995846297,
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"formula_full": "Ga1 Ag1 Se2",
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"spacegroup": 115
},
{
"id": "jvasp-105226",
"created_at": "2022-09-04T14:36:54.663333Z",
"updated_at": "2022-09-04T14:36:54.663357Z",
"structure_string": "Nd1 Sm1 In2\n1.0\n4.699340 -0.000000 2.713165\n1.566447 4.430580 2.713165\n-0.000000 -0.000000 5.426330\nNd Sm In\n1 1 2\ndirect\n0.500000 0.500000 0.499999 Nd\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.249999 In\n0.750001 0.750000 0.749998 In\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.705023072541474,
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"spacegroup": 225
},
{
"id": "jvasp-3459",
"created_at": "2022-09-04T14:36:38.576675Z",
"updated_at": "2022-09-04T14:36:38.576700Z",
"structure_string": "In2 Hg1 Se4\n1.0\n5.426906 -0.000000 -2.381922\n-1.045448 5.325256 -2.381922\n-0.076722 -0.093248 7.198419\nIn Hg Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Hg\n0.858946 0.909818 0.280391 Se\n0.629428 0.141054 0.719610 Se\n0.090183 0.578556 0.719610 Se\n0.421445 0.370573 0.280390 Se\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.025020986723206,
"density_atomic": 0.03404319072786862,
"volume": 205.62114920296298,
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"formula_full": "In2 Hg1 Se4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 82
},
{
"id": "jvasp-102838",
"created_at": "2022-09-04T14:36:54.113230Z",
"updated_at": "2022-09-04T14:36:54.113250Z",
"structure_string": "Li2 Mn2 F6\n1.0\n4.636874 -0.008347 3.041309\n1.638064 4.337905 3.041309\n-0.012098 -0.008347 5.545270\nLi Mn F\n2 2 6\ndirect\n0.145285 0.145285 0.145286 Li\n0.854713 0.854713 0.854717 Li\n0.641981 0.641980 0.641983 Mn\n0.358018 0.358018 0.358019 Mn\n0.951955 0.236904 0.558378 F\n0.441623 0.048044 0.763096 F\n0.763094 0.441622 0.048046 F\n0.236905 0.558376 0.951957 F\n0.558376 0.951954 0.236907 F\n0.048044 0.763094 0.441624 F\n",
"nsites": 10,
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"elements": [
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"density": 3.529606458561079,
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"volume": 111.85119139697362,
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"formula_full": "Li2 Mn2 F6",
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},
{
"id": "jvasp-41660",
"created_at": "2022-09-04T14:37:30.916786Z",
"updated_at": "2022-09-04T14:37:30.916811Z",
"structure_string": "Li2 Cd1 Pd1\n1.0\n0.000000 3.116301 3.116301\n3.116301 0.000000 3.116301\n3.116301 3.116301 0.000000\nLi Cd Pd\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Cd\n0.750001 0.750001 0.750001 Pd\n",
"nsites": 4,
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"formula_full": "Li2 Cd1 Pd1",
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},
{
"id": "jvasp-16799",
"created_at": "2022-09-04T14:38:30.557153Z",
"updated_at": "2022-09-04T14:38:30.557163Z",
"structure_string": "Mg4 Pt4\n1.0\n5.080512 -0.000000 0.000000\n0.000000 5.080512 -0.000000\n0.000000 0.000000 5.080512\nMg Pt\n4 4\ndirect\n0.155803 0.344197 0.655803 Mg\n0.344197 0.655803 0.155803 Mg\n0.655803 0.155803 0.344197 Mg\n0.844196 0.844196 0.844196 Mg\n0.851541 0.648459 0.351541 Pt\n0.648459 0.351541 0.851541 Pt\n0.351541 0.851541 0.648459 Pt\n0.148459 0.148459 0.148459 Pt\n",
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"formula_anonymous": "AB",
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"spacegroup": 198
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{
"id": "jvasp-29391",
"created_at": "2022-09-04T14:38:01.996676Z",
"updated_at": "2022-09-04T14:38:01.996696Z",
"structure_string": "Cu2 Bi2 S2 Cl4\n1.0\n4.059917 0.000000 0.000000\n-2.029959 6.398718 0.000000\n0.000000 0.000000 8.509328\nCu Bi S Cl\n2 2 2 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.707403 0.414806 0.250000 Bi\n0.292597 0.585194 0.750000 Bi\n0.935219 0.870438 0.750000 S\n0.064781 0.129562 0.250000 S\n0.351317 0.702634 0.064358 Cl\n0.351317 0.702634 0.435642 Cl\n0.648683 0.297367 0.935642 Cl\n0.648683 0.297367 0.564358 Cl\n",
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