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{
"id": "jvasp-111385",
"created_at": "2022-09-04T14:38:26.255952Z",
"updated_at": "2022-09-04T14:38:26.255977Z",
"structure_string": "Ce2 Ni1 Sn4\n1.0\n4.494759 -0.000000 0.000000\n-0.000000 4.366408 1.148506\n-0.000000 -0.023903 8.965276\nCe Ni Sn\n2 1 4\ndirect\n0.250000 0.895220 0.209561 Ce\n0.750000 0.103305 0.793392 Ce\n0.250000 0.689146 0.621710 Ni\n0.250000 0.258207 0.483587 Sn\n0.750000 0.758460 0.483084 Sn\n0.250000 0.545607 0.908787 Sn\n0.750000 0.434659 0.130682 Sn\n",
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{
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"structure_string": "Ba4 Na4 V4 S16\n1.0\n9.428956 0.000000 0.000000\n-0.000000 6.137399 2.170412\n-0.000000 0.050970 12.188568\nBa Na V S\n4 4 4 16\ndirect\n0.882115 0.377103 0.344543 Ba\n0.617886 0.377103 0.844544 Ba\n0.117885 0.622897 0.655457 Ba\n0.382115 0.622897 0.155456 Ba\n0.121442 0.226387 0.022073 Na\n0.378558 0.226387 0.522073 Na\n0.878559 0.773613 0.977927 Na\n0.621442 0.773613 0.477927 Na\n0.117432 0.879094 0.316283 V\n0.382568 0.879094 0.816283 V\n0.882568 0.120906 0.683717 V\n0.617433 0.120906 0.183717 V\n0.330634 0.218231 0.766510 S\n0.169366 0.218231 0.266510 S\n0.064413 0.790970 0.164055 S\n0.435587 0.790970 0.664055 S\n0.935587 0.209030 0.835945 S\n0.564413 0.209030 0.335945 S\n0.432133 0.179709 0.075280 S\n0.705717 0.319408 0.591622 S\n0.567868 0.820291 0.924720 S\n0.932133 0.820291 0.424720 S\n0.294284 0.680592 0.408378 S\n0.205716 0.680592 0.908378 S\n0.830634 0.781769 0.733490 S\n0.794284 0.319408 0.091622 S\n0.067868 0.179709 0.575280 S\n0.669366 0.781769 0.233490 S\n",
"nsites": 28,
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"elements": [
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"formula_full": "Ba4 Na4 V4 S16",
"formula_reduced": "BaNaVS4",
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"spacegroup": 14
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{
"id": "jvasp-101450",
"created_at": "2022-09-04T14:36:33.134308Z",
"updated_at": "2022-09-04T14:36:33.134330Z",
"structure_string": "Tb2 Ni1 Sb4\n1.0\n4.343909 0.000000 -0.000000\n0.000000 4.343909 0.000000\n-0.000000 0.000000 9.330852\nTb Ni Sb\n2 1 4\ndirect\n0.500000 0.000000 0.233290 Tb\n0.000000 0.500000 0.766710 Tb\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.867130 Sb\n0.000000 0.500000 0.132870 Sb\n",
"nsites": 7,
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"elements": [
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"Sb"
],
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"density": 8.144623194221822,
"density_atomic": 0.0397571552449845,
"volume": 176.0689354373028,
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"formula_full": "Tb2 Ni1 Sb4",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 1.577429085714286,
"spacegroup": 115
},
{
"id": "jvasp-100471",
"created_at": "2022-09-04T14:36:33.240673Z",
"updated_at": "2022-09-04T14:36:33.240692Z",
"structure_string": "Na2 Ga1 Ag1 Cl6\n1.0\n6.136105 -0.000000 3.542682\n2.045369 5.785175 3.542682\n-0.000000 0.000000 7.085363\nNa Ga Ag Cl\n2 1 1 6\ndirect\n0.749999 0.750001 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.762456 0.237544 0.237543 Cl\n0.237543 0.237544 0.762456 Cl\n0.237543 0.762457 0.762456 Cl\n0.237543 0.762457 0.237543 Cl\n0.762456 0.237544 0.762456 Cl\n0.762456 0.762457 0.237543 Cl\n",
"nsites": 10,
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"elements": [
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"Ga",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Ga-Na",
"density": 2.880392770283352,
"density_atomic": 0.03975837370906982,
"volume": 251.51934214348321,
"volume_molar": 15.146848822506563,
"formula_full": "Na2 Ga1 Ag1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-2649",
"created_at": "2022-09-04T14:37:04.356600Z",
"updated_at": "2022-09-04T14:37:04.356627Z",
"structure_string": "Ba2 P6\n1.0\n4.537413 0.005236 1.554668\n1.454396 6.297278 2.799508\n0.007609 -0.008672 7.043301\nBa P\n2 6\ndirect\n0.315560 0.826592 0.826592 Ba\n0.684440 0.173409 0.173408 Ba\n0.015469 0.593273 0.593272 P\n0.984531 0.406728 0.406728 P\n0.710882 0.648780 0.181645 P\n0.289118 0.818355 0.351220 P\n0.289118 0.351221 0.818355 P\n0.710882 0.181646 0.648780 P\n",
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"density": 3.8003092666021216,
"density_atomic": 0.03975881469609594,
"volume": 201.21324192256537,
"volume_molar": 15.146680820420272,
"formula_full": "Ba2 P6",
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"spacegroup": 12
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{
"id": "jvasp-105449",
"created_at": "2022-09-04T14:36:56.626831Z",
"updated_at": "2022-09-04T14:36:56.626849Z",
"structure_string": "Mn2 Cd1 Te3\n1.0\n4.072438 0.000000 0.000000\n-2.036219 3.526834 0.000000\n0.000000 -0.000000 10.506649\nMn Cd Te\n2 1 3\ndirect\n0.333333 0.666666 0.657677 Mn\n0.666667 0.333333 0.342323 Mn\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Te\n0.333333 0.666666 0.194073 Te\n0.666667 0.333333 0.805927 Te\n",
"nsites": 6,
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"elements": [
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"Cd",
"Te"
],
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"volume": 150.9050327558818,
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"formula_full": "Mn2 Cd1 Te3",
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"formula_anonymous": "AB2C3",
"energy_above_hull": 1.70777125545977,
"spacegroup": 164
},
{
"id": "jvasp-40428",
"created_at": "2022-09-04T14:37:51.779724Z",
"updated_at": "2022-09-04T14:37:51.779744Z",
"structure_string": "K2 Y2 Ge2 S8\n1.0\n0.000000 6.499046 0.025878\n6.665244 0.000000 0.000000\n0.000000 -2.606828 -8.138748\nK Y Ge S\n2 2 2 8\ndirect\n0.738879 0.994307 0.937329 K\n0.261121 0.494307 0.062671 K\n0.229938 0.508081 0.552201 Y\n0.770063 0.008082 0.447799 Y\n0.778982 0.473934 0.678388 Ge\n0.221018 0.973934 0.321612 Ge\n0.575748 0.470777 0.842224 S\n0.031791 0.233491 0.722751 S\n0.988655 0.746312 0.706217 S\n0.435616 0.906096 0.575930 S\n0.564384 0.406096 0.424070 S\n0.011345 0.246313 0.293783 S\n0.968210 0.733490 0.277249 S\n0.424252 0.970776 0.157776 S\n",
"nsites": 14,
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"elements": [
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"density": 3.1022687673310236,
"density_atomic": 0.039761156674589605,
"volume": 352.102432898967,
"volume_molar": 15.145788663257386,
"formula_full": "K2 Y2 Ge2 S8",
"formula_reduced": "KYGeS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-85242",
"created_at": "2022-09-04T14:37:17.826328Z",
"updated_at": "2022-09-04T14:37:17.826337Z",
"structure_string": "K2 Sn6 Au6\n1.0\n4.744704 -0.000000 0.000000\n0.000000 7.804103 0.000000\n0.000000 0.000000 9.508880\nK Sn Au\n2 6 6\ndirect\n0.250000 0.750000 0.266911 K\n0.749999 0.250000 0.733089 K\n0.749999 0.454173 0.121962 Sn\n0.749999 0.045827 0.121962 Sn\n0.250000 0.954172 0.878038 Sn\n0.250000 0.545827 0.878038 Sn\n0.250000 0.250000 0.384653 Sn\n0.749999 0.750000 0.615347 Sn\n0.749999 0.031067 0.414496 Au\n0.250000 0.250000 0.072116 Au\n0.749999 0.750000 0.927884 Au\n0.250000 0.968933 0.585504 Au\n0.250000 0.531067 0.585504 Au\n0.749999 0.468933 0.414496 Au\n",
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],
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"volume": 352.0963178943021,
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"formula_full": "K2 Sn6 Au6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 59
},
{
"id": "jvasp-36051",
"created_at": "2022-09-04T14:38:13.859222Z",
"updated_at": "2022-09-04T14:38:13.859250Z",
"structure_string": "Sm12 Ga2 Co4\n1.0\n-4.662534 -4.864429 -4.989846\n-4.662534 4.864429 4.989846\n4.662534 4.864429 -4.989846\nSm Ga Co\n12 2 4\ndirect\n0.738251 0.303821 0.042073 Sm\n0.261749 0.696178 0.957928 Sm\n0.219379 0.038506 0.819128 Sm\n0.780622 0.599749 0.819128 Sm\n0.486901 0.812535 0.674366 Sm\n0.261749 0.303822 0.565572 Sm\n0.861830 0.187463 0.674367 Sm\n0.138170 0.812535 0.325634 Sm\n0.513097 0.187463 0.325634 Sm\n0.219378 0.400250 0.180872 Sm\n0.780621 0.961494 0.180872 Sm\n0.738251 0.696179 0.434428 Sm\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.163737 0.663739 Co\n0.113250 0.000000 0.113250 Co\n0.500000 0.836263 0.336263 Co\n0.886751 0.000000 0.886751 Co\n",
"nsites": 18,
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"formula_full": "Sm12 Ga2 Co4",
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"formula_anonymous": "AB2C6",
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},
{
"id": "jvasp-119509",
"created_at": "2022-09-04T14:38:34.508645Z",
"updated_at": "2022-09-04T14:38:34.508675Z",
"structure_string": "Ba2 Cu1 Ag3 Sn2 S8\n1.0\n6.341872 -0.054008 1.089640\n2.205048 5.945294 1.049271\n-0.096324 -0.097562 10.610822\nBa Cu Ag Sn S\n2 1 3 2 8\ndirect\n0.995027 0.000600 0.001222 Ba\n0.506167 0.501041 0.497758 Ba\n0.923149 0.884201 0.414841 Cu\n0.583558 0.593004 0.093141 Ag\n0.092263 0.092918 0.587596 Ag\n0.403874 0.406747 0.906456 Ag\n0.756593 0.750540 0.746893 Sn\n0.241245 0.253619 0.252103 Sn\n0.756987 0.368776 0.765731 S\n0.224231 0.874800 0.276821 S\n0.537283 0.927703 0.936528 S\n0.040627 0.441138 0.440622 S\n0.626240 0.241596 0.234936 S\n0.139805 0.746636 0.733830 S\n0.065859 0.460504 0.062685 S\n0.607099 0.956174 0.548833 S\n",
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"elements": [
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],
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"formula_full": "Ba2 Cu1 Ag3 Sn2 S8",
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{
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"created_at": "2022-09-04T14:37:56.525097Z",
"updated_at": "2022-09-04T14:37:56.525126Z",
"structure_string": "Hg3 S3\n1.0\n2.127000 -3.684073 0.000000\n2.127000 3.684073 -0.000000\n0.000000 0.000000 9.627826\nHg S\n3 3\ndirect\n0.269061 0.269061 0.000000 Hg\n0.000000 0.730939 0.333333 Hg\n0.730939 0.000000 0.666667 Hg\n0.513546 0.513546 0.500000 S\n0.000000 0.486454 0.833333 S\n0.486454 0.000000 0.166667 S\n",
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{
"id": "jvasp-3348",
"created_at": "2022-09-04T14:35:58.214428Z",
"updated_at": "2022-09-04T14:35:58.214456Z",
"structure_string": "Ba2 Ag2 Te2 F2\n1.0\n4.576203 0.000000 -0.000000\n0.000000 4.576203 0.000000\n0.000000 0.000000 9.606617\nBa Ag Te F\n2 2 2 2\ndirect\n0.500000 0.000000 0.148484 Ba\n0.000000 0.500000 0.851516 Ba\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.312842 Te\n0.500000 0.000000 0.687159 Te\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
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],
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"volume": 201.17825620470418,
"volume_molar": 15.144047208950902,
"formula_full": "Ba2 Ag2 Te2 F2",
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}
]
}