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"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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"structure_string": "Sr4 Cr2 Cu2 S2 O6\n1.0\n3.903644 0.000000 -0.000000\n-0.000000 3.903644 0.000000\n0.000000 -0.000000 15.496598\nSr Cr Cu S O\n4 2 2 2 6\ndirect\n0.749999 0.749999 0.184412 Sr\n0.250000 0.250000 0.815588 Sr\n0.749999 0.749999 0.411719 Sr\n0.250000 0.250000 0.588281 Sr\n0.250000 0.250000 0.307901 Cr\n0.749999 0.749999 0.692099 Cr\n0.250000 0.749999 0.000000 Cu\n0.749999 0.250000 0.000000 Cu\n0.749999 0.749999 0.907049 S\n0.250000 0.250000 0.092952 S\n0.749999 0.749999 0.570302 O\n0.250000 0.250000 0.429698 O\n0.250000 0.749999 0.711302 O\n0.250000 0.749999 0.288699 O\n0.749999 0.250000 0.288699 O\n0.749999 0.250000 0.711302 O\n",
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"structure_string": "Sr1 V2 P4 O14\n1.0\n4.812940 0.040190 0.182164\n2.094967 6.854603 0.005715\n-0.026599 0.002216 7.821208\nSr V P O\n1 2 4 14\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 V\n-0.000000 0.000000 0.500000 V\n0.618124 0.769524 0.299719 P\n0.381876 0.230476 0.700281 P\n0.042648 0.378675 0.245323 P\n0.957352 0.621326 0.754678 P\n0.814204 0.552312 0.351423 O\n0.619053 0.182834 0.561557 O\n0.380947 0.817167 0.438444 O\n0.099383 0.190615 0.343722 O\n0.492794 0.238113 0.883527 O\n0.507207 0.761888 0.116473 O\n0.185796 0.447688 0.648578 O\n0.893316 0.352875 0.078078 O\n0.106684 0.647125 0.921922 O\n0.680373 0.565234 0.788691 O\n0.319628 0.434766 0.211310 O\n0.900617 0.809385 0.656279 O\n0.817987 0.902330 0.294446 O\n0.182013 0.097671 0.705554 O\n",
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"structure_string": "Ag26 Os2 O12\n1.0\n8.141192 0.000000 4.700319\n2.713731 7.675589 4.700319\n-0.000000 -0.000000 9.400638\nAg Os O\n26 2 12\ndirect\n0.792357 0.564143 0.435857 Ag\n0.435857 0.564143 0.207643 Ag\n0.564143 0.207643 0.435857 Ag\n0.207643 0.564143 0.792358 Ag\n0.207643 0.792357 0.435857 Ag\n0.707642 0.064143 0.935857 Ag\n0.292357 0.707643 0.935857 Ag\n0.292357 0.064143 0.707643 Ag\n0.064143 0.935857 0.707643 Ag\n0.707642 0.935857 0.292358 Ag\n0.935857 0.707643 0.064143 Ag\n0.707642 0.292357 0.064143 Ag\n0.935857 0.064143 0.292358 Ag\n0.064143 0.292357 0.935857 Ag\n0.792357 0.435857 0.207643 Ag\n0.435857 0.792357 0.564143 Ag\n0.435857 0.207643 0.792358 Ag\n0.564143 0.792357 0.207643 Ag\n0.792357 0.207643 0.564143 Ag\n0.564143 0.435857 0.792358 Ag\n0.292357 0.935857 0.064143 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.935857 0.292357 0.707643 Ag\n0.207643 0.435857 0.564143 Ag\n0.064143 0.707643 0.292358 Ag\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n0.394587 0.105413 0.105413 O\n0.394587 0.394587 0.105413 O\n0.105413 0.105413 0.394587 O\n0.394587 0.105413 0.394587 O\n0.105413 0.394587 0.105413 O\n0.105413 0.394587 0.394587 O\n0.605413 0.894587 0.894587 O\n0.605413 0.605413 0.894587 O\n0.894587 0.894587 0.605414 O\n0.605413 0.894587 0.605414 O\n0.894587 0.605413 0.894587 O\n0.894587 0.605413 0.605414 O\n",
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{
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"created_at": "2022-09-04T14:36:04.651692Z",
"updated_at": "2022-09-04T14:36:04.651734Z",
"structure_string": "Ca2 Cr4 Cu6 Sb4 O24\n1.0\n7.505579 -0.000000 -0.000000\n0.000000 7.505579 -0.000000\n0.000000 -0.000000 7.505579\nCa Cr Cu Sb O\n2 4 6 4 24\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.750000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.250000 0.250000 0.750000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.948394 0.253278 0.073044 O\n0.948394 0.246722 0.426956 O\n0.073044 0.551606 0.246722 O\n0.551606 0.246722 0.073044 O\n0.753278 0.926956 0.448394 O\n0.551606 0.253278 0.426956 O\n0.753278 0.573044 0.051606 O\n0.746722 0.926956 0.051606 O\n0.573044 0.051606 0.753278 O\n0.051606 0.746722 0.926956 O\n0.051606 0.753278 0.573044 O\n0.926956 0.448394 0.753278 O\n0.448394 0.753278 0.926956 O\n0.426956 0.551606 0.253278 O\n0.926956 0.051606 0.746722 O\n0.448394 0.746722 0.573044 O\n0.746722 0.573044 0.448394 O\n0.246722 0.073044 0.551606 O\n0.246722 0.426956 0.948394 O\n0.253278 0.073044 0.948394 O\n0.426956 0.948394 0.246722 O\n0.253278 0.426956 0.551606 O\n0.573044 0.448394 0.746722 O\n0.073044 0.948394 0.253278 O\n",
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{
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"structure_string": "Ce6 Cu2 Sn2 S14\n1.0\n9.990619 -0.000000 -0.000000\n-4.995309 8.652130 0.000000\n-0.000000 0.000000 6.320873\nCe Cu Sn S\n6 2 2 14\ndirect\n0.211465 0.363190 0.772357 Ce\n0.848275 0.211465 0.272357 Ce\n0.363190 0.151725 0.272357 Ce\n0.636810 0.848275 0.772357 Ce\n0.151725 0.788536 0.772357 Ce\n0.788536 0.636810 0.272357 Ce\n0.000000 0.000000 0.680575 Cu\n0.000000 0.000000 0.180575 Cu\n0.333333 0.666667 0.338969 Sn\n0.666667 0.333333 0.838969 Sn\n0.079095 0.519659 0.513328 S\n0.920905 0.480341 0.013328 S\n0.519659 0.440563 0.013328 S\n0.440563 0.920905 0.513328 S\n0.111048 0.853181 0.210280 S\n0.257867 0.111048 0.710280 S\n0.666667 0.333333 0.450459 S\n0.146819 0.257867 0.210280 S\n0.742133 0.888952 0.210280 S\n0.888952 0.146819 0.710280 S\n0.480341 0.559437 0.513328 S\n0.333333 0.666667 0.950458 S\n0.853181 0.742133 0.710280 S\n0.559437 0.079095 0.013328 S\n",
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{
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"created_at": "2022-09-04T14:36:39.836439Z",
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"structure_string": "K2 V2 Cu4 S8\n1.0\n5.152875 -0.000000 -1.558377\n0.000000 7.292929 0.000000\n-0.009101 0.000000 9.268256\nK V Cu S\n2 2 4 8\ndirect\n0.915316 0.750000 0.362390 K\n0.552926 0.250000 0.637610 K\n0.865374 0.750000 0.776189 V\n0.089185 0.250000 0.223811 V\n-0.000536 0.500000 0.000000 Cu\n-0.000536 0.000000 0.000000 Cu\n0.366514 0.750000 0.779380 Cu\n0.587134 0.250000 0.220620 Cu\n0.324252 0.497268 0.223844 S\n0.100409 0.502732 0.776157 S\n0.532445 0.750000 0.577648 S\n0.954796 0.250000 0.422351 S\n0.731685 0.750000 0.983878 S\n0.747808 0.250000 0.016122 S\n0.324252 0.002732 0.223844 S\n0.100409 0.997268 0.776157 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"V",
"Cu",
"S"
],
"chemical_system": "Cu-K-S-V",
"density": 3.2943557358172755,
"density_atomic": 0.04595146488471578,
"volume": 348.1934697868983,
"volume_molar": 13.105438042309428,
"formula_full": "K2 V2 Cu4 S8",
"formula_reduced": "KV(CuS2)2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.3677616375,
"spacegroup": 40
},
{
"id": "jvasp-97852",
"created_at": "2022-09-04T14:36:15.486763Z",
"updated_at": "2022-09-04T14:36:15.486793Z",
"structure_string": "Ce3 Ag4 Sn4\n1.0\n4.552377 0.000016 -1.240458\n-0.830721 6.668462 -3.049384\n-0.012579 -0.001518 8.929271\nCe Ag Sn\n3 4 4\ndirect\n0.000000 0.500000 0.000000 Ce\n0.129512 0.129580 0.259013 Ce\n0.870488 0.870420 0.740987 Ce\n0.330164 0.524982 0.660451 Ag\n0.669837 0.475018 0.339550 Ag\n0.669980 0.864762 0.339824 Ag\n0.330021 0.135238 0.660176 Ag\n0.214847 0.714666 0.429581 Sn\n0.785153 0.285334 0.570419 Sn\n0.499974 0.196201 0.999887 Sn\n0.500026 0.803799 0.000113 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ce",
"Ag",
"Sn"
],
"chemical_system": "Ag-Ce-Sn",
"density": 8.130774609027055,
"density_atomic": 0.04059902585525074,
"volume": 270.9424615068036,
"volume_molar": 14.833214918680484,
"formula_full": "Ce3 Ag4 Sn4",
"formula_reduced": "Ce3(AgSn)4",
"formula_anonymous": "A3B4C4",
"energy_above_hull": 0.7403311218181818,
"spacegroup": 71
}
]
}