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{
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{
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{
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"structure_string": "K1 Na7 V8 O24\n1.0\n9.832390 0.000000 0.000000\n0.000000 5.955185 0.000000\n0.000000 2.684321 10.350091\nK Na V O\n1 7 8 24\ndirect\n0.800483 0.500000 0.500000 K\n0.408977 0.500000 0.500000 Na\n0.909578 0.000000 0.000000 Na\n0.589296 0.000000 0.500000 Na\n0.090326 0.500000 0.000000 Na\n0.291615 0.000000 0.000000 Na\n0.208454 0.000000 0.500000 Na\n0.708350 0.500000 0.000000 Na\n0.089463 0.712678 0.289653 V\n0.587175 0.211701 0.792252 V\n0.089463 0.287322 0.710347 V\n0.587175 0.788299 0.207748 V\n0.912388 0.789001 0.711675 V\n0.411114 0.286670 0.209553 V\n0.912388 0.210999 0.288325 V\n0.411114 0.713330 0.790447 V\n0.099670 0.787743 0.126882 O\n0.591978 0.280790 0.629936 O\n0.099670 0.212257 0.873118 O\n0.591978 0.719210 0.370064 O\n0.901321 0.712911 0.874274 O\n0.400817 0.213161 0.372457 O\n0.901321 0.287089 0.125726 O\n0.400817 0.786839 0.627543 O\n0.011589 0.424963 0.346581 O\n0.509033 0.925580 0.850725 O\n0.011589 0.575037 0.653419 O\n0.509033 0.074420 0.149275 O\n0.991162 0.074588 0.650791 O\n0.490178 0.572313 0.150012 O\n0.991162 0.925412 0.349209 O\n0.490178 0.427687 0.849988 O\n0.242825 0.713404 0.356247 O\n0.742867 0.214083 0.855310 O\n0.242825 0.286596 0.643753 O\n0.742867 0.785917 0.144690 O\n0.757650 0.793840 0.647352 O\n0.257231 0.286543 0.143709 O\n0.757650 0.206160 0.352648 O\n0.257231 0.713457 0.856291 O\n",
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{
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"structure_string": "Pm2 Cl6\n1.0\n4.853574 -8.406637 0.000000\n4.853574 8.406637 0.000000\n0.000000 0.000000 3.746991\nPm Cl\n2 6\ndirect\n0.666667 0.333333 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n0.786392 0.213608 0.750000 Cl\n0.427215 0.213608 0.750000 Cl\n0.786392 0.572785 0.750000 Cl\n0.213608 0.786392 0.250000 Cl\n0.572785 0.786392 0.250000 Cl\n0.213608 0.427215 0.250000 Cl\n",
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"formula_full": "Pm2 Cl6",
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{
"id": "mp-1183472",
"created_at": "2022-09-04T14:48:06.580656Z",
"structure_string": "Ca1 Ac1 Ga2\n1.0\n0.000000 3.822888 3.822888\n3.822888 0.000000 3.822888\n3.822888 3.822888 0.000000\nCa Ac Ga\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ac\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n",
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{
"id": "mp-1227491",
"created_at": "2022-09-04T14:48:06.584793Z",
"structure_string": "Ce4 P5 S1 O28\n1.0\n4.937533 8.061650 0.000000\n-4.937533 8.061650 0.000000\n0.000000 5.755901 8.485348\nCe P S O\n4 5 1 28\ndirect\n0.744847 0.023395 0.839173 Ce\n0.976605 0.255153 0.160827 Ce\n0.250969 0.977189 0.673901 Ce\n0.022811 0.749031 0.326099 Ce\n0.944119 0.344033 0.500371 P\n0.655967 0.055881 0.499629 P\n0.058745 0.655133 0.994691 P\n0.344867 0.941255 0.005309 P\n0.870736 0.129264 0.000000 P\n0.129727 0.870273 0.500000 S\n0.920037 0.525137 0.479438 O\n0.474863 0.079963 0.520562 O\n0.084479 0.471633 0.020123 O\n0.528367 0.915521 0.979877 O\n0.116614 0.227691 0.520802 O\n0.772309 0.883386 0.479198 O\n0.885362 0.767431 0.972765 O\n0.232569 0.114638 0.027235 O\n0.714968 0.496899 0.184353 O\n0.503101 0.285032 0.815647 O\n0.287324 0.513456 0.299410 O\n0.486544 0.712676 0.700590 O\n0.991267 0.069604 0.854738 O\n0.930396 0.008733 0.145262 O\n0.012290 0.927792 0.639199 O\n0.072208 0.987710 0.360801 O\n0.800147 0.275956 0.645391 O\n0.724044 0.199853 0.354609 O\n0.199087 0.723232 0.845646 O\n0.276768 0.800913 0.154354 O\n0.697840 0.125491 0.024423 O\n0.874509 0.302160 0.975577 O\n0.297754 0.872588 0.472107 O\n0.127412 0.702246 0.527893 O\n0.934424 0.341109 0.354530 O\n0.658891 0.065576 0.645470 O\n0.059902 0.662869 0.141846 O\n0.337131 0.940098 0.858154 O\n",
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{
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"structure_string": "Cs2 Mn3 S4\n1.0\n2.995926 -7.016728 0.000000\n2.995926 7.016728 0.000000\n0.000000 0.000000 5.986506\nCs Mn S\n2 3 4\ndirect\n0.500000 0.000000 0.246517 Cs\n0.000000 0.500000 0.753483 Cs\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.166709 0.351773 0.260122 S\n0.648227 0.833291 0.739878 S\n0.833291 0.648227 0.260122 S\n0.351773 0.166709 0.739878 S\n",
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"formula_full": "Cs2 Mn3 S4",
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{
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"structure_string": "Mg2 Fe3 W1 S8\n1.0\n6.254181 -0.005314 3.604291\n2.079688 5.873626 3.604465\n-0.007107 -0.004870 7.220911\nMg Fe W S\n2 3 1 8\ndirect\n0.870443 0.887849 0.870644 Mg\n0.129553 0.112154 0.129359 Mg\n0.499999 0.500019 0.499967 Fe\n0.500034 0.500002 0.000004 Fe\n0.999997 0.499984 0.500015 Fe\n0.500001 0.999994 0.500006 W\n0.737191 0.747716 0.737067 S\n0.262677 0.252863 0.721815 S\n0.265582 0.703465 0.265652 S\n0.721729 0.252575 0.262938 S\n0.734403 0.296534 0.734337 S\n0.278267 0.747419 0.737051 S\n0.262802 0.252284 0.262953 S\n0.737326 0.747137 0.278191 S\n",
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{
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"id": "mp-1027761",
"created_at": "2022-09-04T14:48:10.878819Z",
"structure_string": "Te2 Mo4 S6\n1.0\n1.637179 -2.835678 0.000000\n1.637179 2.835678 0.000000\n0.000000 0.000000 37.336164\nTe Mo S\n2 4 6\ndirect\n0.000000 0.000000 0.709199 Te\n0.000000 0.000000 0.605935 Te\n0.000000 0.000000 0.093939 Mo\n0.000000 0.000000 0.469608 Mo\n0.333333 0.666667 0.281794 Mo\n0.333333 0.666667 0.657562 Mo\n0.000000 0.000000 0.322998 S\n0.333333 0.666667 0.052726 S\n0.333333 0.666667 0.428429 S\n0.333333 0.666667 0.135157 S\n0.333333 0.666667 0.510819 S\n0.000000 0.000000 0.240582 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Te",
"Mo",
"S"
],
"chemical_system": "Mo-S-Te",
"density": 3.982173960927602,
"density_atomic": 0.03461532995508533,
"volume": 346.66721408030617,
"volume_molar": 17.39732300057215,
"formula_full": "Te2 Mo4 S6",
"formula_reduced": "TeMo2S3",
"formula_anonymous": "AB2C3",
"energy": -86.26860968999999,
"energy_per_atom": -7.189050807499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.40660969,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.135000Z",
"spacegroup": 156
}
]
}