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{
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{
"id": "jvasp-101281",
"created_at": "2022-09-04T14:37:46.764139Z",
"updated_at": "2022-09-04T14:37:46.764152Z",
"structure_string": "Ce1 Ge2 Ru2\n1.0\n3.986285 0.000000 -1.558698\n-0.609475 3.939418 -1.558698\n-0.019875 -0.023186 5.825873\nCe Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.630085 0.630084 0.260167 Ge\n0.369916 0.369916 0.739832 Ge\n0.750000 0.250000 0.499999 Ru\n0.250001 0.750000 0.500000 Ru\n",
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{
"id": "jvasp-23492",
"created_at": "2022-09-04T14:37:35.017374Z",
"updated_at": "2022-09-04T14:37:35.017393Z",
"structure_string": "Sr4 In2 Pd4\n1.0\n6.021780 -0.000000 -0.000000\n-3.010890 5.123703 -1.267241\n-0.000000 -0.030061 8.365263\nSr In Pd\n4 2 4\ndirect\n0.209140 0.704144 0.352595 Sr\n0.504995 0.295855 0.147404 Sr\n0.790860 0.295855 0.647404 Sr\n0.495005 0.704144 0.852595 Sr\n0.858555 0.000000 0.250000 In\n0.141445 0.000000 0.750000 In\n0.998250 0.271228 0.002485 Pd\n0.727021 0.728772 0.497515 Pd\n0.001749 0.728772 0.997515 Pd\n0.272978 0.271228 0.502484 Pd\n",
"nsites": 10,
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"volume": 257.87085714597475,
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"formula_full": "Sr4 In2 Pd4",
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{
"id": "jvasp-22766",
"created_at": "2022-09-04T14:37:38.747026Z",
"updated_at": "2022-09-04T14:37:38.747044Z",
"structure_string": "Tb4 Mg2 Pd4\n1.0\n7.636406 -0.000000 -0.000000\n0.000000 7.636406 0.000000\n0.000000 -0.000000 3.826322\nTb Mg Pd\n4 2 4\ndirect\n0.331903 0.831903 0.500000 Tb\n0.831903 0.668098 0.500000 Tb\n0.168098 0.331903 0.500000 Tb\n0.668098 0.168098 0.500000 Tb\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.133213 0.633214 0.000000 Pd\n0.633214 0.866787 0.000000 Pd\n0.866787 0.366787 0.000000 Pd\n0.366787 0.133213 0.000000 Pd\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Mg-Pd-Tb",
"density": 8.260554031532008,
"density_atomic": 0.04481676087820361,
"volume": 223.1308065117987,
"volume_molar": 13.437251247063765,
"formula_full": "Tb4 Mg2 Pd4",
"formula_reduced": "Tb2MgPd2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-40306",
"created_at": "2022-09-04T14:37:55.175911Z",
"updated_at": "2022-09-04T14:37:55.175935Z",
"structure_string": "Sr4 Cd2 As4\n1.0\n4.474496 0.000000 0.000000\n0.000000 0.000000 7.601315\n2.237248 -8.514178 0.000000\nSr Cd As\n4 2 4\ndirect\n0.466085 0.263015 0.067834 Sr\n0.297543 0.607490 0.404916 Sr\n0.702459 0.107489 0.595084 Sr\n0.533919 0.763015 0.932166 Sr\n0.903466 0.921822 0.193073 Cd\n0.096537 0.421821 0.806927 Cd\n0.935930 0.555439 0.128144 As\n0.323264 0.017879 0.353475 As\n0.676739 0.517879 0.646525 As\n0.064073 0.055438 0.871855 As\n",
"nsites": 10,
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"elements": [
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"Cd",
"As"
],
"chemical_system": "As-Cd-Sr",
"density": 5.017366354398662,
"density_atomic": 0.034532213731197525,
"volume": 289.5846781744454,
"volume_molar": 17.4391969390581,
"formula_full": "Sr4 Cd2 As4",
"formula_reduced": "Sr2CdAs2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.1734042429999998,
"spacegroup": 36
},
{
"id": "jvasp-101284",
"created_at": "2022-09-04T14:37:46.842295Z",
"updated_at": "2022-09-04T14:37:46.842328Z",
"structure_string": "Sm1 Fe2 Ge2\n1.0\n3.825704 -0.000000 -1.367643\n-0.488917 3.794334 -1.367643\n-0.099904 -0.113604 5.755171\nSm Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500001 Fe\n0.634831 0.634831 0.269663 Ge\n0.365169 0.365169 0.730338 Ge\n",
"nsites": 5,
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"elements": [
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"Fe",
"Ge"
],
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"volume": 82.35326240819771,
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"formula_full": "Sm1 Fe2 Ge2",
"formula_reduced": "Sm(FeGe)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-38857",
"created_at": "2022-09-04T14:37:55.301388Z",
"updated_at": "2022-09-04T14:37:55.301413Z",
"structure_string": "Nd4 Mg2 Ge4\n1.0\n7.463568 -0.000000 0.000000\n-0.000000 7.463568 -0.000000\n0.000000 -0.000000 4.388514\nNd Mg Ge\n4 2 4\ndirect\n0.178628 0.321372 0.500000 Nd\n0.321372 0.821373 0.500000 Nd\n0.678628 0.178628 0.500000 Nd\n0.821373 0.678628 0.500000 Nd\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.121596 0.621596 0.000000 Ge\n0.378404 0.121596 0.000000 Ge\n0.621596 0.878404 0.000000 Ge\n0.878404 0.378404 0.000000 Ge\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.222995955146268,
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"spacegroup": 127
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{
"id": "jvasp-17263",
"created_at": "2022-09-04T14:37:55.266030Z",
"updated_at": "2022-09-04T14:37:55.266052Z",
"structure_string": "Tb2 Zn1 Ni2\n1.0\n3.866898 0.000000 1.665821\n1.186156 4.480834 2.567613\n0.009662 -0.043920 5.298628\nTb Zn Ni\n2 1 2\ndirect\n0.795922 0.704078 0.704079 Tb\n0.204079 0.295921 0.295921 Tb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.273119 0.726881 Ni\n0.500001 0.726880 0.273119 Ni\n",
"nsites": 5,
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"elements": [
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"Zn",
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],
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"density": 9.027887623221845,
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"volume": 92.08611211200142,
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"formula_full": "Tb2 Zn1 Ni2",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 0.6118503999999999,
"spacegroup": 71
},
{
"id": "jvasp-22497",
"created_at": "2022-09-04T14:37:37.801173Z",
"updated_at": "2022-09-04T14:37:37.801198Z",
"structure_string": "Ca4 Co2 N4\n1.0\n4.557211 0.000000 1.831516\n1.670752 5.096003 2.428226\n0.055930 -0.025086 6.446257\nCa Co N\n4 2 4\ndirect\n0.682569 0.236159 0.398705 Ca\n0.317430 0.763840 0.601297 Ca\n0.043214 0.687578 0.225992 Ca\n0.956786 0.312421 0.774010 Ca\n0.374926 0.126605 0.123545 Co\n0.625074 0.873393 0.876458 Co\n0.186443 0.235058 0.392058 N\n0.813557 0.764941 0.607945 N\n0.477095 0.240597 0.805212 N\n0.522904 0.759401 0.194790 N\n",
"nsites": 10,
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"elements": [
"Ca",
"Co",
"N"
],
"chemical_system": "Ca-Co-N",
"density": 3.714998190494479,
"density_atomic": 0.0669416355683597,
"volume": 149.3838612560962,
"volume_molar": 8.996106397565217,
"formula_full": "Ca4 Co2 N4",
"formula_reduced": "Ca2CoN2",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-56273",
"created_at": "2022-09-04T14:37:44.677921Z",
"updated_at": "2022-09-04T14:37:44.677941Z",
"structure_string": "Ho1 Ge2 Rh2\n1.0\n3.869277 -0.000000 -1.443870\n-0.538798 3.831580 -1.443870\n0.007304 0.008403 5.925944\nHo Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.379126 0.379126 0.758252 Ge\n0.620874 0.620874 0.241747 Ge\n0.249999 0.750000 0.499999 Rh\n0.750000 0.250000 0.500000 Rh\n",
"nsites": 5,
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],
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"formula_full": "Ho1 Ge2 Rh2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-5155",
"created_at": "2022-09-04T14:37:37.144462Z",
"updated_at": "2022-09-04T14:37:37.144487Z",
"structure_string": "U4 Ni4 Sn2\n1.0\n6.769089 0.000000 0.000000\n0.000000 6.769089 0.000000\n0.000000 0.000000 4.100356\nU Ni Sn\n4 4 2\ndirect\n0.360306 0.860306 0.500001 U\n0.860306 0.639694 0.500001 U\n0.139694 0.360306 0.500001 U\n0.639694 0.139694 0.500001 U\n0.358784 0.141216 0.000000 Ni\n0.858784 0.358784 0.000000 Ni\n0.141216 0.641216 0.000000 Ni\n0.641216 0.858784 0.000000 Ni\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n",
"nsites": 10,
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"elements": [
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],
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"density": 12.588424402036328,
"density_atomic": 0.0532252839431693,
"volume": 187.8806322701329,
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"formula_full": "U4 Ni4 Sn2",
"formula_reduced": "U2Ni2Sn",
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"spacegroup": 127
},
{
"id": "jvasp-21995",
"created_at": "2022-09-04T14:37:37.890112Z",
"updated_at": "2022-09-04T14:37:37.890135Z",
"structure_string": "Ba4 Zn8 Sb8\n1.0\n4.554816 0.000000 0.000000\n0.000000 10.633402 0.000000\n0.000000 0.000000 11.747515\nBa Zn Sb\n4 8 8\ndirect\n0.250000 0.746972 0.319838 Ba\n0.750001 0.253028 0.680162 Ba\n0.250000 0.246972 0.180162 Ba\n0.750001 0.753028 0.819838 Ba\n0.250000 0.556791 0.620672 Zn\n0.750001 0.443209 0.379329 Zn\n0.750001 0.943208 0.120671 Zn\n0.250000 0.056791 0.879329 Zn\n0.250000 0.096619 0.452361 Zn\n0.250000 0.596619 0.047639 Zn\n0.750001 0.403381 0.952361 Zn\n0.750001 0.903381 0.547639 Zn\n0.750001 0.026009 0.336990 Sb\n0.750001 0.650445 0.533904 Sb\n0.250000 0.349555 0.466097 Sb\n0.250000 0.849555 0.033903 Sb\n0.750001 0.150445 0.966097 Sb\n0.750001 0.526009 0.163011 Sb\n0.250000 0.473990 0.836990 Sb\n0.250000 0.973990 0.663011 Sb\n",
"nsites": 20,
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],
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"density_atomic": 0.03515126162327936,
"volume": 568.9696209013093,
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"formula_full": "Ba4 Zn8 Sb8",
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"spacegroup": 62
},
{
"id": "jvasp-41532",
"created_at": "2022-09-04T14:37:45.019394Z",
"updated_at": "2022-09-04T14:37:45.019419Z",
"structure_string": "Tm4 Mg2 Ge4\n1.0\n7.161448 0.000000 0.000000\n0.000000 7.161448 0.000000\n0.000000 0.000000 4.175597\nTm Mg Ge\n4 2 4\ndirect\n0.176874 0.323126 0.500000 Tm\n0.323126 0.823127 0.500000 Tm\n0.676874 0.176874 0.500000 Tm\n0.823127 0.676874 0.500000 Tm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.125432 0.625432 0.000000 Ge\n0.374568 0.125432 0.000000 Ge\n0.625432 0.874568 0.000000 Ge\n0.874568 0.374568 0.000000 Ge\n",
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],
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"volume": 214.15107682520085,
"volume_molar": 12.896479285469333,
"formula_full": "Tm4 Mg2 Ge4",
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"spacegroup": 127
}
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}