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{
"id": "jvasp-110237",
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"structure_string": "K2 Zn3 Si1 As4\n1.0\n7.668713 0.057223 0.000000\n-5.528445 5.314954 0.000000\n0.000000 0.000000 5.744573\nK Zn Si As\n2 3 1 4\ndirect\n0.500000 -0.000000 0.255074 K\n0.000000 0.500000 0.744925 K\n0.500000 0.499999 0.500000 Zn\n0.500000 0.499999 -0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Si\n0.657218 0.874774 0.766357 As\n0.125225 0.342781 0.233642 As\n0.874774 0.657218 0.233642 As\n0.342781 0.125225 0.766357 As\n",
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{
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{
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"structure_string": "K2 Zr1 B2 O6\n1.0\n4.839829 -0.028782 4.409628\n1.930016 4.438447 4.409628\n-0.044187 -0.028782 6.547276\nK Zr B O\n2 1 2 6\ndirect\n0.789768 0.789770 0.789768 K\n0.210232 0.210232 0.210232 K\n0.000000 0.000000 0.000000 Zr\n0.595106 0.595108 0.595107 B\n0.404893 0.404894 0.404893 B\n0.744739 0.295034 0.744740 O\n0.255260 0.255261 0.704967 O\n0.704967 0.255261 0.255261 O\n0.255261 0.704967 0.255260 O\n0.744739 0.744740 0.295033 O\n0.295033 0.744740 0.744739 O\n",
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{
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"updated_at": "2022-09-04T14:36:05.347822Z",
"structure_string": "K2 Zr2 Cu2 S6\n1.0\n3.758286 -0.000000 0.000000\n-1.879143 6.976026 -0.000000\n-0.000000 -0.000000 9.820820\nK Zr Cu S\n2 2 2 6\ndirect\n0.255366 0.510731 0.250000 K\n0.744636 0.489270 0.750000 K\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.535927 0.071852 0.250000 Cu\n0.464075 0.928148 0.750000 Cu\n0.935467 0.870932 0.250000 S\n0.064535 0.129068 0.750000 S\n0.376183 0.752365 0.552125 S\n0.376183 0.752365 0.947875 S\n0.623819 0.247636 0.052125 S\n0.623819 0.247636 0.447875 S\n",
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{
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{
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{
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"created_at": "2022-09-04T14:38:18.358583Z",
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"created_at": "2022-09-04T14:38:42.144320Z",
"updated_at": "2022-09-04T14:38:42.144349Z",
"structure_string": "La6 Al2 Cd2 S14\n1.0\n10.240509 -0.000000 0.000000\n-5.120254 8.868541 0.000000\n-0.000000 -0.000000 6.173018\nLa Al Cd S\n6 2 2 14\ndirect\n0.236159 0.376791 0.269630 La\n0.623209 0.859368 0.269630 La\n0.140632 0.763841 0.269630 La\n0.763841 0.623209 0.769630 La\n0.376791 0.140632 0.769630 La\n0.859368 0.236159 0.769630 La\n0.333334 0.666667 0.848866 Al\n0.666667 0.333333 0.348866 Al\n0.000000 0.000000 0.496328 Cd\n0.000000 0.000000 -0.003673 Cd\n0.580542 0.101358 0.496686 S\n0.520816 0.419458 0.496686 S\n0.898642 0.479184 0.496686 S\n0.419458 0.898642 0.996686 S\n0.479184 0.580542 0.996686 S\n0.101358 0.520816 0.996686 S\n0.747287 0.903475 0.729297 S\n0.252714 0.096525 0.229297 S\n0.843812 0.747286 0.229297 S\n0.096525 0.843812 0.729297 S\n0.333334 0.666667 0.485986 S\n0.156188 0.252714 0.729297 S\n0.903475 0.156188 0.229297 S\n0.666667 0.333333 0.985987 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Al",
"Cd",
"S"
],
"chemical_system": "Al-Cd-La-S",
"density": 4.623983939601617,
"density_atomic": 0.04280948237360091,
"volume": 560.6234569843795,
"volume_molar": 14.06730571382391,
"formula_full": "La6 Al2 Cd2 S14",
"formula_reduced": "La3AlCdS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.744325629166667,
"spacegroup": 173
}
]
}