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{
"id": "jvasp-58571",
"created_at": "2022-09-04T14:38:30.544167Z",
"updated_at": "2022-09-04T14:38:30.544193Z",
"structure_string": "Mg2 Ag4 O8\n1.0\n3.065778 0.000000 0.000000\n-1.532889 5.280048 -0.000000\n0.000000 0.000000 9.785042\nMg Ag O\n2 4 8\ndirect\n0.390374 0.780748 0.750000 Mg\n0.609627 0.219252 0.250000 Mg\n0.868396 0.736793 0.072989 Ag\n0.131604 0.263207 0.927010 Ag\n0.868396 0.736793 0.427010 Ag\n0.131604 0.263207 0.572989 Ag\n0.209827 0.419656 0.378971 O\n0.790173 0.580344 0.621029 O\n0.790173 0.580344 0.878971 O\n0.209827 0.419656 0.121029 O\n0.972827 0.945655 0.250000 O\n0.027173 0.054345 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "Mg1 H1 Cl2\n1.0\n3.844676 0.000000 0.000000\n0.000000 3.844676 0.000000\n0.000000 0.000000 4.612464\nMg H Cl\n1 1 2\ndirect\n0.500001 0.500001 0.502567 Mg\n0.000000 0.000000 0.002422 H\n0.000000 0.000000 0.502458 Cl\n0.500001 0.500001 0.002552 Cl\n",
"nsites": 4,
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{
"id": "jvasp-4681",
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"updated_at": "2022-09-04T14:38:30.546486Z",
"structure_string": "Fe3 S4\n1.0\n3.379404 0.186985 12.002525\n1.814245 2.857245 12.002525\n0.319009 0.186985 12.465120\nFe S\n3 4\ndirect\n0.459524 0.459529 0.459527 Fe\n0.700776 0.700784 0.700780 Fe\n0.884852 0.884861 0.884857 Fe\n0.000195 0.000195 0.000195 S\n0.083814 0.083815 0.083815 S\n0.168635 0.168636 0.168636 S\n0.252190 0.252192 0.252191 S\n",
"nsites": 7,
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"elements": [
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"volume": 102.39502745020866,
"volume_molar": 8.80910383470315,
"formula_full": "Fe3 S4",
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"formula_anonymous": "A3B4",
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"spacegroup": 160
},
{
"id": "jvasp-9814",
"created_at": "2022-09-04T14:38:30.549894Z",
"updated_at": "2022-09-04T14:38:30.549924Z",
"structure_string": "Zn2 Mo4 O8\n1.0\n5.374269 -0.000000 -2.821561\n-1.481354 5.166079 -2.821560\n-0.248002 -0.329112 6.056633\nZn Mo O\n2 4 8\ndirect\n0.375001 0.625000 0.750000 Zn\n0.625001 0.375000 0.250000 Zn\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.752752 0.758071 0.505504 O\n0.752569 0.247250 0.994497 O\n0.241930 0.247250 0.994497 O\n0.247250 0.241930 0.494497 O\n0.247250 0.752568 0.494497 O\n0.247433 0.752751 0.005504 O\n0.752751 0.247432 0.505504 O\n0.758071 0.752751 0.005504 O\n",
"nsites": 14,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-O-Zn",
"density": 6.745824635470561,
"density_atomic": 0.08850980357656625,
"volume": 158.17456862718225,
"volume_molar": 6.803925120894082,
"formula_full": "Zn2 Mo4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-51607",
"created_at": "2022-09-04T14:38:30.557105Z",
"updated_at": "2022-09-04T14:38:30.557116Z",
"structure_string": "In4 Si2 Ag4 Se12\n1.0\n7.126819 0.021202 2.135749\n3.155020 6.390449 2.135749\n0.028468 0.017753 12.781211\nIn Si Ag Se\n4 2 4 12\ndirect\n0.513857 0.319443 0.938877 In\n0.319444 0.513856 0.438877 In\n0.294993 0.173441 0.740553 In\n0.173441 0.294992 0.240553 In\n0.404360 0.934350 0.497898 Si\n0.934351 0.404359 0.997897 Si\n0.801070 0.396638 0.584862 Ag\n0.802800 0.992043 0.247985 Ag\n0.396639 0.801070 0.084862 Ag\n0.992044 0.802799 0.747985 Ag\n0.646191 0.605047 0.912358 Se\n0.046992 0.529052 0.627326 Se\n0.167755 0.649598 0.252555 Se\n0.604220 0.109385 0.453643 Se\n0.824788 0.363986 0.186113 Se\n0.109386 0.604220 0.953643 Se\n0.085270 0.100322 0.444931 Se\n0.649599 0.167755 0.752555 Se\n0.100323 0.085269 0.944931 Se\n0.605048 0.646190 0.412358 Se\n0.529053 0.046992 0.127326 Se\n0.363987 0.824787 0.686113 Se\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ag-In-Se-Si",
"density": 5.417142764406202,
"density_atomic": 0.03788471045690516,
"volume": 580.7092025957429,
"volume_molar": 15.895966175722368,
"formula_full": "In4 Si2 Ag4 Se12",
"formula_reduced": "In2Si(AgSe3)2",
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"spacegroup": 9
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{
"id": "jvasp-16799",
"created_at": "2022-09-04T14:38:30.557153Z",
"updated_at": "2022-09-04T14:38:30.557163Z",
"structure_string": "Mg4 Pt4\n1.0\n5.080512 -0.000000 0.000000\n0.000000 5.080512 -0.000000\n0.000000 0.000000 5.080512\nMg Pt\n4 4\ndirect\n0.155803 0.344197 0.655803 Mg\n0.344197 0.655803 0.155803 Mg\n0.655803 0.155803 0.344197 Mg\n0.844196 0.844196 0.844196 Mg\n0.851541 0.648459 0.351541 Pt\n0.648459 0.351541 0.851541 Pt\n0.351541 0.851541 0.648459 Pt\n0.148459 0.148459 0.148459 Pt\n",
"nsites": 8,
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"elements": [
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"Pt"
],
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"density": 11.112236936408221,
"density_atomic": 0.061005296539614486,
"volume": 131.13615462560875,
"volume_molar": 9.871504773506764,
"formula_full": "Mg4 Pt4",
"formula_reduced": "MgPt",
"formula_anonymous": "AB",
"energy_above_hull": 0.4151305599999999,
"spacegroup": 198
},
{
"id": "jvasp-16409",
"created_at": "2022-09-04T14:38:30.566068Z",
"updated_at": "2022-09-04T14:38:30.566105Z",
"structure_string": "K2 Ir1 F6\n1.0\n2.896476 -5.016843 -0.000000\n2.896476 5.016843 0.000000\n0.000000 0.000000 4.553883\nK Ir F\n2 1 6\ndirect\n0.666668 0.333334 0.284647 K\n0.333334 0.666668 0.715352 K\n0.000000 0.000000 0.000000 Ir\n0.834179 0.668356 0.767899 F\n0.331645 0.165822 0.767899 F\n0.834179 0.165823 0.767899 F\n0.165822 0.331645 0.232100 F\n0.668356 0.834179 0.232100 F\n0.165823 0.834179 0.232100 F\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "F-Ir-K",
"density": 4.823082700965895,
"density_atomic": 0.06800333329901233,
"volume": 132.34645367201014,
"volume_molar": 8.855655256662933,
"formula_full": "K2 Ir1 F6",
"formula_reduced": "K2IrF6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0820152887037035,
"spacegroup": 164
},
{
"id": "jvasp-21721",
"created_at": "2022-09-04T14:38:30.566783Z",
"updated_at": "2022-09-04T14:38:30.566798Z",
"structure_string": "Lu7 Ni2 Te2\n1.0\n3.688402 -0.000000 0.792584\n1.009611 7.974925 4.280178\n-0.027597 0.031748 9.106970\nLu Ni Te\n7 2 2\ndirect\n0.314681 0.062648 0.307988 Lu\n0.685317 0.692012 0.937352 Lu\n-0.000001 0.001481 0.998519 Lu\n0.864032 0.717981 0.553952 Lu\n0.135966 0.446048 0.282019 Lu\n0.647259 0.080343 0.625137 Lu\n0.352738 0.374863 0.919657 Lu\n0.763543 0.306642 0.166271 Ni\n0.236455 0.833730 0.693358 Ni\n-0.000001 0.339474 0.660526 Te\n0.499999 0.732983 0.267017 Te\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Ni",
"Te"
],
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"density": 9.91290304551415,
"density_atomic": 0.041109555711409916,
"volume": 267.577691114452,
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"formula_full": "Lu7 Ni2 Te2",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 44
},
{
"id": "jvasp-118017",
"created_at": "2022-09-04T14:38:30.568289Z",
"updated_at": "2022-09-04T14:38:30.568320Z",
"structure_string": "Mg1 H1 Cl1\n1.0\n3.389508 0.000000 0.000000\n0.000000 3.389508 -0.000000\n0.000000 0.000000 6.730148\nMg H Cl\n1 1 1\ndirect\n0.000000 -0.000000 0.672342 Mg\n0.000000 -0.000000 0.040710 H\n0.000000 -0.000000 0.239767 Cl\n",
"nsites": 3,
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"formula_full": "Mg1 H1 Cl1",
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"spacegroup": 99
},
{
"id": "jvasp-22404",
"created_at": "2022-09-04T14:38:30.570478Z",
"updated_at": "2022-09-04T14:38:30.570503Z",
"structure_string": "Dy10 Ni4 Sb2\n1.0\n6.835103 -0.000000 -3.396892\n-1.688179 6.623343 -3.396892\n-0.037882 -0.048750 8.498893\nDy Ni Sb\n10 4 2\ndirect\n0.207203 0.018633 0.725836 Dy\n0.018633 0.518633 0.725836 Dy\n0.707203 0.207203 0.725836 Dy\n0.981367 0.481367 0.274164 Dy\n0.518633 0.707202 0.725836 Dy\n0.792797 0.981367 0.274164 Dy\n0.481367 0.292797 0.274164 Dy\n0.292797 0.792797 0.274164 Dy\n0.500000 0.500000 -0.000000 Dy\n0.000000 0.000000 0.000000 Dy\n0.366599 0.866599 -0.000000 Ni\n0.133401 0.366599 -0.000000 Ni\n0.633400 0.133401 0.000000 Ni\n0.866599 0.633400 -0.000000 Ni\n0.250000 0.250000 0.500000 Sb\n0.750000 0.750000 0.500000 Sb\n",
"nsites": 16,
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],
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"density_atomic": 0.04183098268577073,
"volume": 382.4916120233192,
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"formula_full": "Dy10 Ni4 Sb2",
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"spacegroup": 140
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{
"id": "jvasp-20948",
"created_at": "2022-09-04T14:38:30.572590Z",
"updated_at": "2022-09-04T14:38:30.572620Z",
"structure_string": "K8 Ta4 F28\n1.0\n0.000000 5.802316 -0.012428\n12.705844 0.000000 0.000000\n0.000000 -0.026461 -8.506803\nK Ta F\n8 4 28\ndirect\n0.764805 0.218004 0.943747 K\n0.235196 0.718004 0.556253 K\n0.235195 0.781996 0.056253 K\n0.764805 0.281996 0.443747 K\n0.235892 0.060283 0.679836 K\n0.764109 0.560283 0.820164 K\n0.764109 0.939717 0.320164 K\n0.235892 0.439717 0.179836 K\n0.275701 0.127541 0.219601 Ta\n0.724300 0.627541 0.280399 Ta\n0.275701 0.372458 0.719601 Ta\n0.724300 0.872458 0.780399 Ta\n0.535451 0.742139 0.793910 F\n0.043741 0.256514 0.696652 F\n0.464550 0.257861 0.206089 F\n0.535451 0.757861 0.293911 F\n0.464550 0.242139 0.706089 F\n0.530916 0.609753 0.089314 F\n0.957321 0.606789 0.110351 F\n0.957321 0.893211 0.610350 F\n0.042680 0.393211 0.889649 F\n0.469084 0.109753 0.410686 F\n0.956259 0.756514 0.803348 F\n0.042680 0.106789 0.389650 F\n0.956259 0.743485 0.303348 F\n0.189423 0.121612 -0.002989 F\n0.213823 0.975229 0.212500 F\n0.786178 0.475229 0.287501 F\n0.786178 0.024771 0.787500 F\n0.213823 0.524771 0.712499 F\n0.530916 0.890247 0.589314 F\n0.810578 0.621612 0.502989 F\n0.810578 0.878388 0.002989 F\n0.189423 0.378388 0.497011 F\n0.569281 0.076369 0.128053 F\n0.430719 0.576369 0.371948 F\n0.430719 0.923631 0.871947 F\n0.569281 0.423631 0.628052 F\n0.043741 0.243486 0.196652 F\n0.469085 0.390247 0.910686 F\n",
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],
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"volume": 627.1539546137595,
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"formula_full": "K8 Ta4 F28",
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"spacegroup": 14
},
{
"id": "jvasp-116211",
"created_at": "2022-09-04T14:38:30.583057Z",
"updated_at": "2022-09-04T14:38:30.583086Z",
"structure_string": "Li1 Y1 Ir1\n1.0\n4.773915 -0.000000 -0.000000\n-2.386957 4.134331 0.000000\n0.000000 -0.000000 2.918012\nLi Y Ir\n1 1 1\ndirect\n0.333334 0.666667 0.000000 Li\n0.666667 0.333334 0.000000 Y\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 3,
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"elements": [
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"Y",
"Ir"
],
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"density": 8.30559707779339,
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"volume": 57.592641699311386,
"volume_molar": 11.561033168449958,
"formula_full": "Li1 Y1 Ir1",
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"formula_anonymous": "ABC",
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"spacegroup": 187
}
]
}