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{
"id": "jvasp-101661",
"created_at": "2022-09-04T14:36:40.072150Z",
"updated_at": "2022-09-04T14:36:40.072170Z",
"structure_string": "Rb2 Sr2 Cl6\n1.0\n7.658005 -0.000000 0.000000\n0.000000 7.658005 0.000000\n-0.000000 -0.000000 5.704926\nRb Sr Cl\n2 2 6\ndirect\n0.500000 0.000000 -0.000000 Rb\n-0.000000 0.500000 -0.000000 Rb\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 -0.000000 Cl\n0.669125 0.169125 0.500000 Cl\n0.330875 0.830874 0.500000 Cl\n0.169125 0.330875 0.500000 Cl\n0.830874 0.669125 0.500000 Cl\n",
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{
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{
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"updated_at": "2022-09-04T14:38:32.969650Z",
"structure_string": "Nd4 Zn10 Sn2\n1.0\n8.580817 -0.018894 0.000000\n-7.414242 4.319698 0.000000\n0.000000 -0.000000 9.061992\nNd Zn Sn\n4 10 2\ndirect\n0.205020 0.794981 0.250000 Nd\n0.794982 0.205020 0.750000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.814570 0.185432 0.391741 Zn\n0.185432 0.814570 0.608259 Zn\n0.814570 0.185432 0.108259 Zn\n0.185432 0.814570 0.891740 Zn\n0.656510 0.343492 0.483384 Zn\n0.343492 0.656510 0.516616 Zn\n0.656510 0.343492 0.016616 Zn\n0.343492 0.656510 0.983384 Zn\n0.394471 0.605531 0.250000 Zn\n0.605531 0.394471 0.750000 Zn\n0.554365 0.445637 0.250000 Sn\n0.445637 0.554365 0.750000 Sn\n",
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{
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"created_at": "2022-09-04T14:37:08.017911Z",
"updated_at": "2022-09-04T14:37:08.017935Z",
"structure_string": "Li16 Ta4 N12\n1.0\n4.699694 -0.000000 1.345393\n1.504069 7.996149 3.627148\n-0.007761 0.011190 8.908235\nLi Ta N\n16 4 12\ndirect\n0.840530 0.250000 0.250000 Li\n0.159469 0.750000 0.750000 Li\n0.340530 0.250000 0.250000 Li\n0.225566 0.524434 0.024434 Li\n0.274434 0.975566 0.475566 Li\n0.774433 0.475566 0.975566 Li\n0.725565 0.024434 0.524434 Li\n0.560843 0.949769 0.879572 Li\n0.890183 0.550231 0.620429 Li\n0.939156 0.120429 0.050231 Li\n0.609816 0.379572 0.449769 Li\n0.439157 0.050231 0.120429 Li\n0.109817 0.449769 0.379572 Li\n0.060843 0.879572 0.949770 Li\n0.390183 0.620429 0.550231 Li\n0.659469 0.750000 0.750000 Li\n0.919105 0.830894 0.330894 Ta\n0.419106 0.330894 0.830894 Ta\n0.080894 0.169106 0.669106 Ta\n0.580894 0.669106 0.169106 Ta\n0.520256 0.539737 0.788674 N\n0.348667 0.960264 0.711327 N\n0.020257 0.788674 0.539737 N\n0.848666 0.711327 0.960264 N\n0.479743 0.460263 0.211327 N\n0.651333 0.039737 0.288674 N\n0.749999 0.131791 0.868209 N\n0.250000 0.368209 0.631792 N\n0.250000 0.868209 0.131791 N\n0.749999 0.631791 0.368209 N\n0.151333 0.288674 0.039737 N\n0.979742 0.211327 0.460263 N\n",
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{
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"updated_at": "2022-09-04T14:36:11.005109Z",
"structure_string": "Mn6 Ni16 P7\n1.0\n6.749384 0.000000 3.896759\n2.249795 6.363381 3.896759\n0.000000 0.000000 7.793518\nMn Ni P\n6 16 7\ndirect\n0.190819 0.809180 0.190820 Mn\n0.809180 0.190820 0.190820 Mn\n0.809179 0.809180 0.190821 Mn\n0.190820 0.190820 0.809181 Mn\n0.809180 0.190820 0.809181 Mn\n0.190819 0.809180 0.809181 Mn\n0.383287 0.850139 0.383288 Ni\n0.383287 0.383288 0.850140 Ni\n0.836461 0.836462 0.836463 Ni\n0.616712 0.616712 0.616713 Ni\n0.163538 0.509385 0.163538 Ni\n0.509385 0.163538 0.163538 Ni\n0.836461 0.490615 0.836463 Ni\n0.490614 0.836462 0.836463 Ni\n0.836461 0.836462 0.490616 Ni\n0.850138 0.383288 0.383288 Ni\n0.616712 0.149861 0.616713 Ni\n0.383287 0.383288 0.383288 Ni\n0.616712 0.616712 0.149861 Ni\n0.163538 0.163538 0.163538 Ni\n0.163538 0.163538 0.509385 Ni\n0.149860 0.616712 0.616713 Ni\n0.500000 -0.000000 0.500000 P\n-0.000000 0.500000 0.000000 P\n-0.000000 0.500000 0.500000 P\n0.499999 0.500000 0.000000 P\n-0.000000 -0.000000 0.500000 P\n0.500000 -0.000000 0.000000 P\n0.499999 0.500000 0.500001 P\n",
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{
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"created_at": "2022-09-04T14:37:19.429499Z",
"updated_at": "2022-09-04T14:37:19.429525Z",
"structure_string": "Ca2 Re2 H8 Cl2 O12\n1.0\n3.516902 7.117475 -0.000000\n-3.516902 7.117475 -0.000000\n0.000000 -0.000000 6.686298\nCa Re H Cl O\n2 2 8 2 12\ndirect\n0.412099 0.412099 0.250000 Ca\n0.587901 0.587901 0.750000 Ca\n0.242818 0.242818 0.750000 Re\n0.757183 0.757183 0.250000 Re\n0.839427 0.251395 0.066386 H\n0.160576 0.748605 0.566386 H\n0.748605 0.160576 0.933615 H\n0.251395 0.839427 0.433614 H\n0.160576 0.748605 0.933615 H\n0.839427 0.251395 0.433614 H\n0.251395 0.839427 0.066386 H\n0.748605 0.160576 0.566386 H\n0.116890 0.116890 0.250000 Cl\n0.883111 0.883111 0.750000 Cl\n0.316479 0.316479 0.540371 O\n0.683522 0.683522 0.040371 O\n0.683522 0.683522 0.459630 O\n0.316479 0.316479 0.959630 O\n0.372191 0.969251 0.750000 O\n0.627810 0.030750 0.250000 O\n0.030750 0.627810 0.250000 O\n0.969251 0.372191 0.750000 O\n0.706062 0.293938 0.500000 O\n0.293938 0.706062 0.000000 O\n0.293938 0.706062 0.500000 O\n0.706062 0.293938 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:29.449184Z",
"updated_at": "2022-09-04T14:38:29.449213Z",
"structure_string": "Ca4 Mg8\n1.0\n3.102331 -5.373394 -0.000000\n3.102331 5.373394 0.000000\n-0.000000 -0.000000 10.041745\nCa Mg\n4 8\ndirect\n0.666667 0.333333 0.561687 Ca\n0.333333 0.666667 0.061687 Ca\n0.333333 0.666667 0.438314 Ca\n0.666667 0.333333 0.938314 Ca\n0.830959 0.661920 0.250000 Mg\n0.661920 0.830959 0.750000 Mg\n0.169040 0.830959 0.750000 Mg\n0.830959 0.169040 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.169040 0.338079 0.750000 Mg\n0.338079 0.169040 0.250000 Mg\n",
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{
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"created_at": "2022-09-04T14:38:36.427550Z",
"updated_at": "2022-09-04T14:38:36.427578Z",
"structure_string": "Co13 Mo13\n1.0\n4.712528 -0.001415 16.626282\n2.309565 4.107777 16.626282\n-0.002419 -0.001415 17.281237\nCo Mo\n13 13\ndirect\n0.200506 0.709500 0.709498 Co\n0.290501 0.290503 0.799493 Co\n0.794748 0.794752 0.296463 Co\n0.290500 0.799494 0.290502 Co\n0.794749 0.296465 0.794749 Co\n0.799492 0.290503 0.290501 Co\n0.000000 0.000000 0.000000 Co\n0.205249 0.205251 0.703537 Co\n0.709497 0.709500 0.200507 Co\n0.205249 0.703538 0.205250 Co\n0.709497 0.200509 0.709497 Co\n0.703536 0.205251 0.205250 Co\n0.296461 0.794752 0.794750 Co\n0.583428 0.583431 0.583429 Mo\n0.416570 0.416572 0.416570 Mo\n0.918598 0.918603 0.918600 Mo\n0.724771 0.724774 0.724772 Mo\n0.226203 0.226204 0.226203 Mo\n0.673613 0.673617 0.673614 Mo\n0.275227 0.275229 0.275228 Mo\n0.173790 0.173790 0.173790 Mo\n0.826208 0.826213 0.826209 Mo\n0.326384 0.326386 0.326385 Mo\n0.081399 0.081400 0.081399 Mo\n0.773795 0.773799 0.773796 Mo\n0.499999 0.500001 0.500000 Mo\n",
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{
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"created_at": "2022-09-04T14:37:04.688374Z",
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"structure_string": "Te2 Mo1 W3 Se6\n1.0\n3.383183 0.000000 0.000000\n-1.691591 2.929934 0.000059\n0.000000 0.001332 33.777151\nTe Mo W Se\n2 1 3 6\ndirect\n0.666972 0.333941 0.019917 Te\n0.666825 0.333649 0.131391 Te\n0.333585 0.667170 0.075616 Mo\n0.334372 0.668744 0.475659 W\n0.666014 0.332028 0.281385 W\n0.666061 0.332120 0.670259 W\n0.332667 0.665333 0.330588 Se\n0.332736 0.665471 0.719428 Se\n0.667694 0.335385 0.426447 Se\n0.667688 0.335376 0.524875 Se\n0.332688 0.665376 0.232149 Se\n0.332697 0.665395 0.621032 Se\n",
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{
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"created_at": "2022-09-04T14:38:09.268957Z",
"updated_at": "2022-09-04T14:38:09.268972Z",
"structure_string": "Ca8 B4 N8 F4\n1.0\n3.651248 -0.000000 0.000000\n-0.000000 9.181739 0.000000\n0.000000 0.000000 9.987524\nCa B N F\n8 4 8 4\ndirect\n0.250000 0.676269 0.025788 Ca\n0.750000 0.823731 0.525788 Ca\n0.250000 0.176269 0.474211 Ca\n0.750000 0.323731 0.974211 Ca\n0.250000 0.525383 0.655958 Ca\n0.750000 0.474617 0.344042 Ca\n0.250000 0.025383 0.844041 Ca\n0.750000 0.974617 0.155958 Ca\n0.250000 0.235429 0.175835 B\n0.750000 0.764571 0.824165 B\n0.250000 0.735429 0.324165 B\n0.750000 0.264571 0.675834 B\n0.250000 0.653458 0.436513 N\n0.750000 0.346542 0.563487 N\n0.250000 0.153458 0.063487 N\n0.750000 0.178578 0.782581 N\n0.250000 0.321422 0.282581 N\n0.750000 0.678578 0.717418 N\n0.250000 0.821422 0.217419 N\n0.750000 0.846542 0.936513 N\n0.250000 0.459383 0.893765 F\n0.750000 0.540618 0.106234 F\n0.750000 0.040618 0.393766 F\n0.250000 0.959383 0.606234 F\n",
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{
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"created_at": "2022-09-04T14:35:52.704375Z",
"updated_at": "2022-09-04T14:35:52.704401Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n0.000000 7.808902 0.072711\n5.291983 0.000000 0.000000\n0.000000 -2.096183 -8.122209\nLi Cu P O\n4 4 4 16\ndirect\n0.036690 0.856157 0.928817 Li\n0.503386 0.320132 0.722427 Li\n0.036689 0.143843 0.428817 Li\n0.503386 0.679868 0.222427 Li\n0.120026 0.333469 0.798783 Cu\n0.623736 0.830756 0.606073 Cu\n0.120026 0.666530 0.298783 Cu\n0.623736 0.169243 0.106073 Cu\n0.260624 0.182278 0.179528 P\n0.752397 0.336600 0.480512 P\n0.260624 0.817722 0.679528 P\n0.752397 0.663400 0.980512 P\n0.423109 0.338753 0.164061 O\n0.779194 0.198635 0.324351 O\n0.309653 0.905982 0.232853 O\n0.179452 0.306520 0.311238 O\n0.683534 0.608668 0.437395 O\n0.944074 0.321956 0.592624 O\n0.622366 0.193884 0.559574 O\n0.683534 0.391332 0.937395 O\n0.423109 0.661246 0.664061 O\n0.779194 0.801364 0.824352 O\n0.309654 0.094018 0.732853 O\n0.179452 0.693479 0.811238 O\n0.622365 0.806116 0.059574 O\n0.122959 0.181150 0.007965 O\n0.122959 0.818850 0.507965 O\n0.944074 0.678043 0.092624 O\n",
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{
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"updated_at": "2022-09-04T14:35:45.675437Z",
"structure_string": "K3 Y1 Cl6\n1.0\n6.750588 -0.000000 3.897453\n2.250196 6.364515 3.897453\n-0.000000 -0.000000 7.794907\nK Y Cl\n3 1 6\ndirect\n0.750000 0.750001 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 K\n0.000000 0.000000 0.000000 Y\n0.763038 0.236962 0.236961 Cl\n0.236962 0.236962 0.763038 Cl\n0.236962 0.763039 0.763037 Cl\n0.236962 0.763039 0.236961 Cl\n0.763038 0.236962 0.763038 Cl\n0.763039 0.763039 0.236961 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Y",
"Cl"
],
"chemical_system": "Cl-K-Y",
"density": 2.0771173863162367,
"density_atomic": 0.02985947341760762,
"volume": 334.90208819634347,
"volume_molar": 20.16827515936315,
"formula_full": "K3 Y1 Cl6",
"formula_reduced": "K3YCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}