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{
"id": "jvasp-2841",
"created_at": "2022-09-04T14:37:01.122743Z",
"updated_at": "2022-09-04T14:37:01.122762Z",
"structure_string": "Rb2 Pt1 Se2\n1.0\n3.666979 0.000000 1.094964\n1.324954 6.065410 2.250543\n0.025105 0.022841 6.603673\nRb Pt Se\n2 1 2\ndirect\n0.197918 0.302082 0.302081 Rb\n0.802080 0.697918 0.697918 Rb\n0.000000 0.000000 0.000000 Pt\n0.499999 0.783095 0.216904 Se\n0.499999 0.216905 0.783095 Se\n",
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{
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"structure_string": "Ca1 Si2 Pd2\n1.0\n3.944012 -0.000000 -1.563641\n-0.619920 3.894988 -1.563641\n0.008263 0.009682 5.776704\nCa Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.378559 0.378560 0.757120 Si\n0.621439 0.621440 0.242879 Si\n0.749999 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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"formula_full": "Ca1 Si2 Pd2",
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{
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"updated_at": "2022-09-04T14:37:01.177185Z",
"structure_string": "Y1 Si2 Ir2\n1.0\n3.831446 0.000000 -1.450084\n-0.548812 3.791937 -1.450084\n-0.007734 -0.008934 5.766376\nY Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.621254 0.621254 0.242507 Si\n0.378748 0.378748 0.757497 Si\n0.250001 0.750001 0.500002 Ir\n0.750002 0.250001 0.500002 Ir\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.059752784912465835,
"volume": 83.67810818064285,
"volume_molar": 10.078426919886775,
"formula_full": "Y1 Si2 Ir2",
"formula_reduced": "Y(SiIr)2",
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"spacegroup": 139
},
{
"id": "jvasp-100785",
"created_at": "2022-09-04T14:36:35.925046Z",
"updated_at": "2022-09-04T14:36:35.925079Z",
"structure_string": "Yb2 Ni1 Sb2\n1.0\n4.308971 -0.008343 6.403838\n1.947743 3.843643 6.403838\n-0.013610 -0.008343 7.718561\nYb Ni Sb\n2 1 2\ndirect\n0.993943 0.993945 0.993945 Yb\n0.506314 0.506315 0.506315 Yb\n0.375159 0.375159 0.375159 Ni\n0.746285 0.746286 0.746286 Sb\n0.253296 0.253296 0.253296 Sb\n",
"nsites": 5,
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"elements": [
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"Sb"
],
"chemical_system": "Ni-Sb-Yb",
"density": 8.38256773431424,
"density_atomic": 0.03893376274054293,
"volume": 128.42324111646536,
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"formula_full": "Yb2 Ni1 Sb2",
"formula_reduced": "Yb2NiSb2",
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"spacegroup": 160
},
{
"id": "jvasp-15730",
"created_at": "2022-09-04T14:37:01.302352Z",
"updated_at": "2022-09-04T14:37:01.302362Z",
"structure_string": "Th1 Co2 Si2\n1.0\n3.784943 -0.000000 -1.439976\n-0.547837 3.745087 -1.439976\n-0.024513 -0.028359 5.629877\nTh Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.749999 0.250000 0.499999 Co\n0.250000 0.750000 0.500000 Co\n0.634166 0.634167 0.268334 Si\n0.365833 0.365833 0.731665 Si\n",
"nsites": 5,
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"elements": [
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"Co",
"Si"
],
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"density": 8.482448666680474,
"density_atomic": 0.06289779384333276,
"volume": 79.49404413856092,
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"formula_full": "Th1 Co2 Si2",
"formula_reduced": "Th(CoSi)2",
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"spacegroup": 139
},
{
"id": "jvasp-15467",
"created_at": "2022-09-04T14:36:46.660408Z",
"updated_at": "2022-09-04T14:36:46.660423Z",
"structure_string": "Er1 Si2 Ni2\n1.0\n3.697408 -0.000000 -1.411032\n-0.538489 3.657986 -1.411032\n-0.013866 -0.016056 5.513447\nEr Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.626159 0.626159 0.252319 Si\n0.373840 0.373841 0.747682 Si\n0.750000 0.250000 0.500000 Ni\n0.249999 0.750000 0.500001 Ni\n",
"nsites": 5,
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"elements": [
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"density": 7.606490064798449,
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"volume": 74.40220208433212,
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"formula_full": "Er1 Si2 Ni2",
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"spacegroup": 139
},
{
"id": "jvasp-92735",
"created_at": "2022-09-04T14:36:46.622462Z",
"updated_at": "2022-09-04T14:36:46.622486Z",
"structure_string": "Sm1 Si2 Ir2\n1.0\n4.212577 -0.000000 0.000000\n0.000000 4.212577 0.000000\n-2.106289 -2.106289 5.016218\nSm Si Ir\n1 2 2\ndirect\n0.022995 0.022995 0.045990 Sm\n0.773002 0.273002 0.546004 Si\n0.273002 0.773002 0.546004 Si\n0.654134 0.654134 0.308268 Ir\n0.391868 0.391868 0.783735 Ir\n",
"nsites": 5,
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"Ir"
],
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"volume": 89.01682636982571,
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"formula_full": "Sm1 Si2 Ir2",
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"spacegroup": 139
},
{
"id": "jvasp-101631",
"created_at": "2022-09-04T14:36:46.640621Z",
"updated_at": "2022-09-04T14:36:46.640645Z",
"structure_string": "Ho4 Mg2 Ni4\n1.0\n7.279931 -0.000000 0.000000\n0.000000 7.279931 0.000000\n-0.000000 0.000000 3.669366\nHo Mg Ni\n4 2 4\ndirect\n0.670627 0.170627 0.500001 Ho\n0.329373 0.829373 0.500001 Ho\n0.170627 0.329373 0.500001 Ho\n0.829373 0.670627 0.500001 Ho\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.123885 0.623885 -0.000000 Ni\n0.876115 0.376115 -0.000000 Ni\n0.623885 0.876115 -0.000000 Ni\n0.376115 0.123885 -0.000000 Ni\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.053108139089533,
"density_atomic": 0.05142264854557675,
"volume": 194.46684064001164,
"volume_molar": 11.711066874866384,
"formula_full": "Ho4 Mg2 Ni4",
"formula_reduced": "Ho2MgNi2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.7624329966666664,
"spacegroup": 127
},
{
"id": "jvasp-8641",
"created_at": "2022-09-04T14:36:46.458370Z",
"updated_at": "2022-09-04T14:36:46.458394Z",
"structure_string": "Mn1 H2 O2\n1.0\n1.665332 -2.884440 -0.000000\n1.665332 2.884440 0.000000\n-0.000000 0.000000 4.646198\nMn H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.666666 0.333332 0.442811 H\n0.333332 0.666666 0.557190 H\n0.333332 0.666666 0.767836 O\n0.666666 0.333332 0.232165 O\n",
"nsites": 5,
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"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 3.309164132234757,
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"volume": 44.636490980964055,
"volume_molar": 5.37614463439672,
"formula_full": "Mn1 H2 O2",
"formula_reduced": "Mn(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-16069",
"created_at": "2022-09-04T14:36:46.432863Z",
"updated_at": "2022-09-04T14:36:46.432882Z",
"structure_string": "Sr1 P2 Rh2\n1.0\n3.783005 0.000000 -1.205288\n-0.384013 3.763465 -1.205288\n0.002907 0.003219 6.548576\nSr P Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.640229 0.640229 0.280458 P\n0.359770 0.359770 0.719542 P\n0.750000 0.250000 0.500000 Rh\n0.250000 0.749999 0.500000 Rh\n",
"nsites": 5,
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],
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"density": 6.327496244771871,
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"volume": 93.2627851055993,
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"formula_full": "Sr1 P2 Rh2",
"formula_reduced": "Sr(PRh)2",
"formula_anonymous": "AB2C2",
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},
{
"id": "jvasp-104884",
"created_at": "2022-09-04T14:37:01.366500Z",
"updated_at": "2022-09-04T14:37:01.366528Z",
"structure_string": "La4 Co4 I2\n1.0\n4.038111 0.000000 0.000000\n-2.019056 3.497107 0.000000\n-0.000000 -0.000000 17.924223\nLa Co I\n4 4 2\ndirect\n0.000000 0.000000 0.104647 La\n0.000000 0.000000 0.895353 La\n0.000000 0.000000 0.604647 La\n0.000000 0.000000 0.395353 La\n0.333333 0.666667 0.499710 Co\n0.666666 0.333334 0.500290 Co\n0.666666 0.333334 0.999710 Co\n0.333333 0.666667 0.000290 Co\n0.333333 0.666667 0.250000 I\n0.666666 0.333334 0.750000 I\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.856553387499306,
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"volume": 253.12061187366797,
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"formula_full": "La4 Co4 I2",
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"spacegroup": 194
},
{
"id": "jvasp-15582",
"created_at": "2022-09-04T14:36:46.419106Z",
"updated_at": "2022-09-04T14:36:46.419133Z",
"structure_string": "Ca1 Si2 Cu2\n1.0\n3.814593 -0.000000 -1.446218\n-0.548301 3.774982 -1.446218\n-0.003680 -0.004253 5.744152\nCa Si Cu\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.619576 0.619576 0.239151 Si\n0.380424 0.380425 0.760848 Si\n0.250000 0.750000 0.499999 Cu\n0.750000 0.250000 0.499999 Cu\n",
"nsites": 5,
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],
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}
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