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{
"id": "jvasp-97824",
"created_at": "2022-09-04T14:36:16.289796Z",
"updated_at": "2022-09-04T14:36:16.289825Z",
"structure_string": "S16 N16 Cl8\n1.0\n6.470610 0.000000 0.000000\n0.000000 8.805918 -3.386086\n0.000000 -0.818129 13.193244\nS N Cl\n16 16 8\ndirect\n0.374184 0.046525 0.715468 S\n0.192986 0.326371 0.566731 S\n0.739189 0.637780 0.212247 S\n0.807014 0.673629 0.433268 S\n0.125816 0.046525 0.215468 S\n0.307014 0.326371 0.066731 S\n0.065427 0.733644 0.846964 S\n0.692986 0.673629 0.933268 S\n0.760811 0.637780 0.712247 S\n0.239189 0.362220 0.287753 S\n0.874184 0.953475 0.784531 S\n0.434573 0.733645 0.346964 S\n0.934573 0.266356 0.153035 S\n0.565427 0.266356 0.653035 S\n0.260811 0.362220 0.787753 S\n0.625816 0.953475 0.284531 S\n0.259178 0.200796 0.802295 N\n0.583607 0.748269 0.450616 N\n0.416393 0.251731 0.549383 N\n0.392968 0.352058 0.186385 N\n0.107032 0.352058 0.686385 N\n0.240822 0.200796 0.302295 N\n0.740822 0.799204 0.197705 N\n0.067580 0.896560 0.834087 N\n0.567579 0.103440 0.665913 N\n0.432420 0.896560 0.334087 N\n0.916393 0.748269 0.950616 N\n0.932420 0.103440 0.165913 N\n0.759178 0.799204 0.697704 N\n0.083607 0.251731 0.049383 N\n0.607032 0.647942 0.813615 N\n0.892968 0.647942 0.313615 N\n0.853298 0.050483 0.424263 Cl\n0.353298 0.949517 0.075737 Cl\n0.252128 0.584809 0.588266 Cl\n0.247872 0.584809 0.088266 Cl\n0.146702 0.949517 0.575736 Cl\n0.646702 0.050483 0.924263 Cl\n0.747872 0.415191 0.411733 Cl\n0.752128 0.415191 0.911733 Cl\n",
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{
"id": "jvasp-92527",
"created_at": "2022-09-04T14:36:22.235717Z",
"updated_at": "2022-09-04T14:36:22.235748Z",
"structure_string": "Sm1 Mg2 Sb2\n1.0\n-2.335079 -4.044589 -0.000062\n-2.335177 4.044645 -0.000000\n-0.000086 -0.000050 -7.356414\nSm Mg Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.333338 0.666670 0.641332 Mg\n0.666663 0.333332 0.358667 Mg\n0.333327 0.666665 0.245216 Sb\n0.666674 0.333337 0.754783 Sb\n",
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"elements": [
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],
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"density": 5.287718244627687,
"density_atomic": 0.03598203753686234,
"volume": 138.958223110008,
"volume_molar": 16.736519586559062,
"formula_full": "Sm1 Mg2 Sb2",
"formula_reduced": "Sm(MgSb)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.5151558349999998,
"spacegroup": 164
},
{
"id": "jvasp-15232",
"created_at": "2022-09-04T14:36:22.240339Z",
"updated_at": "2022-09-04T14:36:22.240364Z",
"structure_string": "Ce1 Si2 Ru2\n1.0\n3.916895 -0.000000 -1.543118\n-0.607934 3.869429 -1.543118\n-0.023096 -0.027008 5.684058\nCe Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.631520 0.631521 0.263042 Si\n0.368479 0.368479 0.736957 Si\n0.749999 0.250000 0.499999 Ru\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
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"elements": [
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"Si",
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],
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"density": 7.709026898317705,
"density_atomic": 0.05826016449730924,
"volume": 85.82193413187026,
"volume_molar": 10.336635352751424,
"formula_full": "Ce1 Si2 Ru2",
"formula_reduced": "Ce(SiRu)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-14090",
"created_at": "2022-09-04T14:36:15.984423Z",
"updated_at": "2022-09-04T14:36:15.984441Z",
"structure_string": "Li4 Ce2 Sb4\n1.0\n4.615944 -0.000000 -0.000000\n0.000000 4.615944 0.000000\n-0.000000 0.000000 10.895250\nLi Ce Sb\n4 2 4\ndirect\n0.500000 0.000000 0.378376 Li\n0.000000 0.500000 0.621624 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.732043 Ce\n0.000000 0.500000 0.267957 Ce\n0.000000 0.500000 0.853993 Sb\n0.500000 0.000000 0.146007 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n",
"nsites": 10,
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"elements": [
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],
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"volume": 232.1444272610795,
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"formula_full": "Li4 Ce2 Sb4",
"formula_reduced": "Li2CeSb2",
"formula_anonymous": "AB2C2",
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"spacegroup": 129
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{
"id": "jvasp-15613",
"created_at": "2022-09-04T14:36:22.433690Z",
"updated_at": "2022-09-04T14:36:22.433714Z",
"structure_string": "Pr1 Fe2 Si2\n1.0\n3.787720 -0.000000 -1.409927\n-0.524826 3.751183 -1.409927\n-0.035317 -0.040602 5.697873\nPr Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.749999 0.250000 0.499999 Fe\n0.249999 0.750000 0.499999 Fe\n0.642303 0.642304 0.284608 Si\n0.357695 0.357696 0.715390 Si\n",
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"density_atomic": 0.062093156805036506,
"volume": 80.52417137848659,
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"formula_full": "Pr1 Fe2 Si2",
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},
{
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"created_at": "2022-09-04T14:36:22.441987Z",
"updated_at": "2022-09-04T14:36:22.442012Z",
"structure_string": "Sr1 Zn2 P2\n1.0\n-2.058182 -3.564880 -0.000002\n-2.058186 3.564881 0.000000\n-0.000005 -0.000002 -7.109720\nSr Zn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333336 0.666668 0.631657 Zn\n0.666664 0.333332 0.368343 Zn\n0.333331 0.666665 0.272584 P\n0.666668 0.333334 0.727416 P\n",
"nsites": 5,
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"Zn",
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],
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"volume": 104.33059087884861,
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"formula_full": "Sr1 Zn2 P2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-92542",
"created_at": "2022-09-04T14:36:22.631637Z",
"updated_at": "2022-09-04T14:36:22.631665Z",
"structure_string": "Sr1 In2 Hg2\n1.0\n4.622022 -0.000000 0.000000\n-0.000000 4.622022 0.000000\n-2.311011 -2.311011 6.574973\nSr In Hg\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 In\n0.607193 0.607193 0.214386 Hg\n0.392806 0.392806 0.785613 Hg\n",
"nsites": 5,
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"elements": [
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"In",
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],
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"density": 8.493353366253917,
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"formula_full": "Sr1 In2 Hg2",
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},
{
"id": "jvasp-15612",
"created_at": "2022-09-04T14:36:11.945612Z",
"updated_at": "2022-09-04T14:36:11.945636Z",
"structure_string": "Nd1 Co2 P2\n1.0\n3.599897 0.000000 -1.341782\n-0.500120 3.564988 -1.341782\n0.139091 0.159966 5.873182\nNd Co P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750001 0.500000 Co\n0.750001 0.250001 0.500000 Co\n0.640771 0.640771 0.281540 P\n0.359230 0.359231 0.718461 P\n",
"nsites": 5,
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],
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"density": 6.995735046796369,
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"formula_full": "Nd1 Co2 P2",
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},
{
"id": "jvasp-15277",
"created_at": "2022-09-04T14:36:31.123040Z",
"updated_at": "2022-09-04T14:36:31.123060Z",
"structure_string": "Ca1 Al2 Ge2\n1.0\n2.099506 -3.636453 0.000000\n2.099506 3.636453 -0.000000\n0.000000 0.000000 7.130937\nCa Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666668 0.333334 0.370131 Al\n0.333334 0.666668 0.629869 Al\n0.333334 0.666668 0.257673 Ge\n0.666668 0.333334 0.742327 Ge\n",
"nsites": 5,
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},
{
"id": "jvasp-99574",
"created_at": "2022-09-04T14:36:22.351146Z",
"updated_at": "2022-09-04T14:36:22.351164Z",
"structure_string": "Rb1 P2 Ir2\n1.0\n3.786906 -0.046780 -6.285518\n-0.332582 3.772563 -6.285518\n0.043372 0.046780 7.338018\nRb P Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.345634 0.345633 0.000000 P\n0.654368 0.654366 0.000000 P\n0.750001 0.250000 0.500000 Ir\n0.250000 0.749999 0.500000 Ir\n",
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"elements": [
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},
{
"id": "jvasp-92586",
"created_at": "2022-09-04T14:36:22.380398Z",
"updated_at": "2022-09-04T14:36:22.380424Z",
"structure_string": "Mn1 Cl2 O2\n1.0\n-0.229038 0.000000 -3.382350\n-3.358641 -3.473294 0.243274\n-3.358641 3.473294 0.243274\nMn Cl O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.502118 0.239660 0.239660 Cl\n0.497885 0.760340 0.760340 Cl\n0.000001 0.763185 0.236815 O\n0.000001 0.236815 0.763185 O\n",
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{
"id": "jvasp-8055",
"created_at": "2022-09-04T14:36:30.715285Z",
"updated_at": "2022-09-04T14:36:30.715308Z",
"structure_string": "Ba1 Cu2 S2\n1.0\n3.758000 0.000000 -1.112168\n-0.329143 3.743559 -1.112168\n0.000602 0.000658 6.907233\nBa Cu S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750001 0.500000 Cu\n0.750000 0.250000 0.499999 Cu\n0.638219 0.638219 0.276436 S\n0.361781 0.361782 0.723563 S\n",
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