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{
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"updated_at": "2022-09-04T14:35:56.622881Z",
"structure_string": "K8 Se4 O16\n1.0\n5.964567 -0.000000 0.000000\n-0.000000 7.634883 0.000000\n0.000000 0.000000 10.422801\nK Se O\n8 4 16\ndirect\n0.750000 0.161920 0.918042 K\n0.250000 0.838079 0.081958 K\n0.750000 0.661920 0.581958 K\n0.250000 0.338079 0.418042 K\n0.750000 -0.004287 0.295349 K\n0.250000 0.004287 0.704651 K\n0.750000 0.495712 0.204651 K\n0.250000 0.504287 0.795349 K\n0.750000 0.222295 0.580375 Se\n0.750000 0.722295 0.919625 Se\n0.250000 0.277705 0.080375 Se\n0.250000 0.777705 0.419625 Se\n0.021082 0.206698 0.157418 O\n0.521082 0.793302 0.842582 O\n0.250000 0.495583 0.073308 O\n0.021082 0.706698 0.342582 O\n0.521082 0.293302 0.657418 O\n0.478918 0.206698 0.157418 O\n0.978918 0.793302 0.842582 O\n0.750000 0.311283 0.432851 O\n0.250000 0.688717 0.567149 O\n0.750000 0.811283 0.067149 O\n0.250000 0.188717 0.932851 O\n0.750000 0.004417 0.573308 O\n0.250000 0.995583 0.426692 O\n0.750000 0.504416 0.926692 O\n0.978918 0.293302 0.657418 O\n0.478918 0.706698 0.342582 O\n",
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{
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"updated_at": "2022-09-04T14:35:55.338728Z",
"structure_string": "Ba2 Na4 V4 Cu2 O16\n1.0\n5.495596 0.002112 0.277354\n2.465290 4.911612 0.277354\n-0.018583 -0.011470 14.070090\nBa Na V Cu O\n2 4 4 2 16\ndirect\n0.873361 0.126640 0.250000 Ba\n0.126641 0.873359 0.750000 Ba\n0.259649 0.418955 0.088142 Na\n0.740353 0.581045 0.911856 Na\n0.581046 0.740349 0.411857 Na\n0.418955 0.259648 0.588142 Na\n0.232858 0.409603 0.371650 V\n0.409604 0.232856 0.871649 V\n0.590396 0.767143 0.128349 V\n0.767142 0.590396 0.628350 V\n0.000000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.534981 0.201638 0.423054 O\n0.798362 0.465018 0.076945 O\n0.138903 0.757245 0.392266 O\n0.352743 0.277753 0.752321 O\n0.722247 0.647256 0.747680 O\n0.647257 0.722246 0.247680 O\n0.277753 0.352743 0.252320 O\n0.308786 0.989899 0.917277 O\n0.010100 0.691215 0.582723 O\n0.691215 0.010099 0.082723 O\n0.989902 0.308785 0.417277 O\n0.757247 0.138901 0.892265 O\n0.861100 0.242754 0.607734 O\n0.242754 0.861098 0.107733 O\n0.465019 0.798361 0.576944 O\n0.201638 0.534981 0.923055 O\n",
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{
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"structure_string": "Be26 Sb2\n1.0\n6.312790 0.000000 3.644691\n2.104264 5.951756 3.644691\n-0.000000 -0.000000 7.289382\nBe Sb\n26 2\ndirect\n0.931839 0.285519 0.714481 Be\n0.068161 0.714482 0.285518 Be\n0.214481 0.431839 0.568161 Be\n0.431838 0.568162 0.214481 Be\n0.568161 0.214482 0.431839 Be\n0.214481 0.568162 0.785518 Be\n0.214481 0.785519 0.431839 Be\n0.785518 0.568162 0.431839 Be\n0.285518 0.714482 0.931838 Be\n0.285519 0.068161 0.714481 Be\n0.068160 0.931839 0.714481 Be\n0.714481 0.931839 0.285518 Be\n0.931838 0.714482 0.068161 Be\n0.714481 0.285519 0.068161 Be\n0.931839 0.068161 0.285518 Be\n0.068161 0.285519 0.931838 Be\n0.785518 0.431839 0.214481 Be\n0.431838 0.785519 0.568161 Be\n0.431839 0.214482 0.785518 Be\n0.568161 0.785519 0.214481 Be\n0.785518 0.214482 0.568161 Be\n0.568161 0.431839 0.785518 Be\n0.285518 0.931839 0.068161 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.714481 0.068161 0.931838 Be\n0.749999 0.750001 0.750000 Sb\n0.250000 0.250000 0.250000 Sb\n",
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{
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"structure_string": "K8 Hg4 Cl16\n1.0\n7.826923 -0.000000 0.000000\n-0.000000 9.539849 0.000000\n0.000000 0.000000 11.663464\nK Hg Cl\n8 4 16\ndirect\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.249580 0.250000 0.734876 Hg\n0.750420 0.750000 0.265123 Hg\n0.749580 0.750000 0.765123 Hg\n0.250420 0.250000 0.234876 Hg\n0.249960 0.750000 0.474624 Cl\n0.250418 0.001500 0.234285 Cl\n0.750039 0.250000 0.525376 Cl\n0.749958 0.750000 0.517879 Cl\n0.249582 0.001500 0.734285 Cl\n0.750418 -0.001500 0.265714 Cl\n0.249958 0.250000 0.982120 Cl\n0.749960 0.250000 0.025376 Cl\n0.249582 0.498500 0.734285 Cl\n0.250039 0.750000 0.974624 Cl\n0.750041 0.750000 0.017879 Cl\n0.749581 -0.001500 0.765714 Cl\n0.749581 0.501500 0.765714 Cl\n0.750418 0.501500 0.265714 Cl\n0.250418 0.498500 0.234285 Cl\n0.250041 0.250000 0.482120 Cl\n",
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{
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"created_at": "2022-09-04T14:35:47.895039Z",
"updated_at": "2022-09-04T14:35:47.895074Z",
"structure_string": "Co8 Si4 O16\n1.0\n4.868061 -0.001315 0.000240\n0.001480 5.915125 -0.000900\n-0.000599 0.000986 10.155797\nCo Si O\n8 4 16\ndirect\n0.992771 0.249964 0.269417 Co\n0.500020 0.000069 0.499977 Co\n0.492774 0.750004 0.230586 Co\n0.507208 0.250005 0.769443 Co\n0.000011 0.500078 0.000021 Co\n0.007213 0.750028 0.730555 Co\n0.500020 0.499918 0.499978 Co\n0.000010 -0.000062 0.000023 Co\n0.430643 0.250008 0.093907 Si\n0.569359 0.750006 0.906081 Si\n0.930653 0.749974 0.406096 Si\n0.069367 0.250013 0.593920 Si\n0.232604 0.750006 0.908161 O\n0.216314 0.471406 0.664946 O\n0.791020 0.750021 0.556147 O\n0.783714 0.971315 0.335016 O\n0.216321 0.028668 0.664975 O\n0.732610 0.250006 0.591842 O\n0.716307 0.528637 0.835039 O\n0.716305 0.971368 0.835039 O\n0.208898 0.249970 0.443842 O\n0.283712 0.028645 0.164969 O\n0.291016 0.250003 0.943854 O\n0.708893 0.750012 0.056158 O\n0.267413 0.749980 0.408194 O\n0.767401 0.250007 0.091805 O\n0.283704 0.471376 0.164966 O\n0.783713 0.528587 0.335047 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Co",
"Si",
"O"
],
"chemical_system": "Co-O-Si",
"density": 4.768589367882108,
"density_atomic": 0.09574675073973579,
"volume": 292.43812227227613,
"volume_molar": 6.289655485406207,
"formula_full": "Co8 Si4 O16",
"formula_reduced": "Co2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.9192320571428567,
"spacegroup": 62
},
{
"id": "jvasp-62413",
"created_at": "2022-09-04T14:35:48.102331Z",
"updated_at": "2022-09-04T14:35:48.102354Z",
"structure_string": "Au4 C4 S8 Cl12\n1.0\n5.098832 7.514913 0.061753\n-5.098832 7.514913 0.061753\n0.000000 5.644359 9.095171\nAu C S Cl\n4 4 8 12\ndirect\n0.945366 0.710536 0.539312 Au\n0.289464 0.054634 0.960687 Au\n0.054634 0.289464 0.460687 Au\n0.710536 0.945366 0.039312 Au\n0.251650 0.697415 0.550406 C\n0.302585 0.748350 0.949593 C\n0.748350 0.302585 0.449593 C\n0.697415 0.251650 0.050406 C\n0.147413 0.835145 0.074554 S\n0.164855 0.852587 0.425445 S\n0.548465 0.138576 0.168270 S\n0.861424 0.451535 0.331729 S\n0.451535 0.861424 0.831729 S\n0.138576 0.548465 0.668270 S\n0.852587 0.164855 0.925445 S\n0.835145 0.147413 0.574554 S\n0.896876 0.787446 0.885484 Cl\n0.435834 0.692796 0.554695 Cl\n0.307204 0.564166 0.945304 Cl\n0.564166 0.307204 0.445304 Cl\n0.692796 0.435834 0.054695 Cl\n0.787446 0.896876 0.385484 Cl\n0.539022 0.750085 0.176986 Cl\n0.249915 0.460978 0.323014 Cl\n0.460978 0.249915 0.823013 Cl\n0.750085 0.539022 0.676986 Cl\n0.212554 0.103124 0.614515 Cl\n0.103124 0.212554 0.114515 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Au",
"C",
"S",
"Cl"
],
"chemical_system": "Au-C-Cl-S",
"density": 3.634688067760092,
"density_atomic": 0.04037782398839657,
"volume": 693.4499493594899,
"volume_molar": 14.914475732348999,
"formula_full": "Au4 C4 S8 Cl12",
"formula_reduced": "AuCS2Cl3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.7064642532142855,
"spacegroup": 15
}
]
}