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{
"id": "jvasp-56493",
"created_at": "2022-09-04T14:37:46.258960Z",
"updated_at": "2022-09-04T14:37:46.258979Z",
"structure_string": "Nd1 Cr2 Si2\n1.0\n3.943337 0.083201 -0.052022\n0.058986 3.749018 1.205995\n-2.045578 -0.037962 5.744428\nNd Cr Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.703938 0.796253 0.500203 Cr\n0.296064 0.203747 0.499798 Cr\n0.354026 0.596872 0.757190 Si\n0.645976 0.403129 0.242811 Si\n",
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{
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"structure_string": "Sr1 Ni2 Sb2\n1.0\n4.169580 0.000000 -1.594587\n-0.609823 4.124745 -1.594587\n0.014294 0.016563 6.286053\nSr Ni Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.499999 Ni\n0.250000 0.750001 0.499999 Ni\n0.360099 0.360100 0.720199 Sb\n0.639901 0.639901 0.279800 Sb\n",
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{
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"structure_string": "Ce2 B4 C4\n1.0\n5.369971 0.000000 0.000000\n0.000000 5.369971 0.000000\n0.000000 0.000000 3.734915\nCe B C\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.137051 0.637051 0.500001 B\n0.637051 0.862949 0.500001 B\n0.862949 0.362949 0.500001 B\n0.362949 0.137051 0.500001 B\n0.838276 0.661724 0.500001 C\n0.338276 0.838276 0.500001 C\n0.661724 0.161724 0.500001 C\n0.161724 0.338276 0.500001 C\n",
"nsites": 10,
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"elements": [
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"B",
"C"
],
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"density": 5.728030075193747,
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"volume": 107.70220709001515,
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"formula_full": "Ce2 B4 C4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 127
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{
"id": "jvasp-29300",
"created_at": "2022-09-04T14:38:01.082741Z",
"updated_at": "2022-09-04T14:38:01.082770Z",
"structure_string": "Cu2 H4 O4\n1.0\n2.850422 0.000000 -0.793022\n-0.000000 5.587180 0.000000\n-0.040781 -0.000000 5.372681\nCu H O\n2 4 4\ndirect\n0.832401 0.239867 0.664804 Cu\n0.167598 0.739867 0.335196 Cu\n0.487817 0.443315 0.975635 H\n0.512182 0.943315 0.024366 H\n0.133482 0.212700 0.266964 H\n0.866518 0.712700 0.733036 H\n0.461853 0.272638 0.923707 O\n0.538146 0.772638 0.076294 O\n0.218989 0.134781 0.437979 O\n0.781010 0.634781 0.562021 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 3.794714650605752,
"density_atomic": 0.11711842198045015,
"volume": 85.38366408035482,
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"formula_full": "Cu2 H4 O4",
"formula_reduced": "Cu(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 36
},
{
"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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"Ni"
],
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"density": 9.027887623221845,
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"volume": 92.08611211200142,
"volume_molar": 11.09111058359227,
"formula_full": "Tb2 Zn1 Ni2",
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"spacegroup": 71
},
{
"id": "jvasp-23739",
"created_at": "2022-09-04T14:37:40.894380Z",
"updated_at": "2022-09-04T14:37:40.894389Z",
"structure_string": "Zr4 In2 Co4\n1.0\n7.190399 0.000000 0.000000\n0.000000 7.190399 0.000000\n0.000000 -0.000000 3.293388\nZr In Co\n4 2 4\ndirect\n0.668192 0.168192 0.500000 Zr\n0.168192 0.331808 0.500000 Zr\n0.831808 0.668192 0.500000 Zr\n0.331808 0.831808 0.500000 Zr\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.373099 0.126901 0.000000 Co\n0.126901 0.626901 0.000000 Co\n0.626901 0.873099 0.000000 Co\n0.873099 0.373099 0.000000 Co\n",
"nsites": 10,
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"elements": [
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"Co"
],
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"density": 8.096863791921091,
"density_atomic": 0.05872879912640246,
"volume": 170.27421211996725,
"volume_molar": 10.254152731845409,
"formula_full": "Zr4 In2 Co4",
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{
"id": "jvasp-15635",
"created_at": "2022-09-04T14:37:40.806322Z",
"updated_at": "2022-09-04T14:37:40.806344Z",
"structure_string": "Tb1 Si2 Ir2\n1.0\n3.835538 -0.000000 -1.447501\n-0.546276 3.796436 -1.447501\n-0.013182 -0.015214 5.770459\nTb Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.621314 0.621315 0.242628 Si\n0.378686 0.378687 0.757373 Si\n0.750000 0.250001 0.500001 Ir\n0.250000 0.750001 0.500001 Ir\n",
"nsites": 5,
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"elements": [
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"Si",
"Ir"
],
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"density": 11.87193699754314,
"density_atomic": 0.05962540154786454,
"volume": 83.85687760922212,
"volume_molar": 10.099958413136559,
"formula_full": "Tb1 Si2 Ir2",
"formula_reduced": "Tb(SiIr)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.4022355599999994,
"spacegroup": 139
},
{
"id": "jvasp-5338",
"created_at": "2022-09-04T14:37:45.442661Z",
"updated_at": "2022-09-04T14:37:45.442681Z",
"structure_string": "Nb2 S4 Cl4\n1.0\n5.880474 -0.000000 2.253591\n2.940237 5.602928 1.126796\n0.012120 -0.000000 6.683784\nNb S Cl\n2 4 4\ndirect\n0.870214 0.259572 0.000000 Nb\n0.129785 0.740429 0.000000 Nb\n0.846197 0.000000 0.328760 S\n0.153802 0.000000 0.671240 S\n0.346897 0.000000 0.856745 S\n0.653103 0.000000 0.143254 S\n0.015141 0.414510 0.232546 Cl\n0.570349 0.414510 0.767454 Cl\n0.984858 0.585491 0.767454 Cl\n0.429651 0.585491 0.232546 Cl\n",
"nsites": 10,
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"elements": [
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"S",
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],
"chemical_system": "Cl-Nb-S",
"density": 3.4399830295817466,
"density_atomic": 0.04544144450740479,
"volume": 220.063426865105,
"volume_molar": 13.252529327096278,
"formula_full": "Nb2 S4 Cl4",
"formula_reduced": "Nb(SCl)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-98186",
"created_at": "2022-09-04T14:37:40.823862Z",
"updated_at": "2022-09-04T14:37:40.823885Z",
"structure_string": "La1 Si2 Au2\n1.0\n4.111011 -0.000000 -1.611287\n-0.631535 4.062213 -1.611287\n-0.020690 -0.024155 5.997239\nLa Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.615229 0.615228 0.230456 Si\n0.384772 0.384772 0.769544 Si\n0.250001 0.750000 0.500000 Au\n0.750000 0.250000 0.500000 Au\n",
"nsites": 5,
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"elements": [
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"Si",
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],
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"density": 9.797125359425111,
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"spacegroup": 139
},
{
"id": "jvasp-56801",
"created_at": "2022-09-04T14:37:40.831554Z",
"updated_at": "2022-09-04T14:37:40.831572Z",
"structure_string": "Yb1 Ge2 Rh2\n1.0\n3.888914 -0.000000 -1.455420\n-0.544688 3.850581 -1.455420\n0.005438 0.006262 5.937876\nYb Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.375932 0.375932 0.751865 Ge\n0.624066 0.624067 0.248135 Ge\n0.249999 0.750000 0.500000 Rh\n0.749999 0.250000 0.500000 Rh\n",
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],
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"density_atomic": 0.05618730545574117,
"volume": 88.98807229576987,
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"formula_full": "Yb1 Ge2 Rh2",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 1.23188972,
"spacegroup": 139
},
{
"id": "jvasp-5335",
"created_at": "2022-09-04T14:37:40.954296Z",
"updated_at": "2022-09-04T14:37:40.954315Z",
"structure_string": "Nb2 Se4 Cl4\n1.0\n6.390026 0.004031 -0.017136\n3.193243 5.771001 -0.083699\n2.701606 1.878949 6.519646\nNb Se Cl\n2 4 4\ndirect\n0.871440 0.258677 0.000107 Nb\n0.128560 0.741323 -0.000108 Nb\n0.913549 0.894898 0.335948 Se\n0.086451 0.105102 0.664052 Se\n0.730799 0.046557 0.853073 Se\n0.269202 0.953443 0.146926 Se\n0.839367 0.513656 0.218271 Cl\n0.160634 0.486344 0.781728 Cl\n0.422762 0.353019 0.219448 Cl\n0.577239 0.646981 0.780552 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.42426929983008,
"density_atomic": 0.0414064205985901,
"volume": 241.50843891926516,
"volume_molar": 14.54397813899677,
"formula_full": "Nb2 Se4 Cl4",
"formula_reduced": "Nb(SeCl)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 2
},
{
"id": "jvasp-35214",
"created_at": "2022-09-04T14:38:00.845741Z",
"updated_at": "2022-09-04T14:38:00.845771Z",
"structure_string": "Na4 Zn2 Se4\n1.0\n5.576677 -0.000000 -2.578332\n-1.393230 5.756199 -3.013422\n0.031104 0.039382 7.387342\nNa Zn Se\n4 2 4\ndirect\n0.138354 0.479929 0.276708 Na\n0.861645 0.520070 0.723292 Na\n0.361645 0.203221 0.723292 Na\n0.638355 0.796779 0.276708 Na\n0.250000 -0.000000 0.000000 Zn\n0.750000 -0.000000 0.000000 Zn\n0.615972 0.333377 0.231945 Se\n0.384028 0.666623 0.768055 Se\n0.884029 0.101432 0.768055 Se\n0.115971 0.898568 0.231945 Se\n",
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],
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"volume": 238.4020002514082,
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"formula_full": "Na4 Zn2 Se4",
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}
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}