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{
"id": "jvasp-116745",
"created_at": "2022-09-04T14:38:33.256564Z",
"updated_at": "2022-09-04T14:38:33.256574Z",
"structure_string": "Y2 Mg2 Mo2 S8\n1.0\n6.659063 0.000078 3.883893\n2.257337 6.174960 3.780144\n0.038953 -0.038854 7.583629\nY Mg Mo S\n2 2 2 8\ndirect\n0.500000 0.500001 0.499999 Y\n0.000000 0.499999 0.500001 Y\n0.874607 0.875398 0.875395 Mg\n0.125393 0.124603 0.124605 Mg\n0.500000 0.500000 -0.000001 Mo\n0.500000 0.000000 0.500000 Mo\n0.714741 0.756112 0.756114 S\n0.262515 0.241392 0.733582 S\n0.262509 0.733582 0.241393 S\n0.726965 0.243885 0.243890 S\n0.737489 0.266418 0.758607 S\n0.273035 0.756116 0.756109 S\n0.285259 0.243889 0.243885 S\n0.737486 0.758607 0.266417 S\n",
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{
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"updated_at": "2022-09-04T14:38:33.417248Z",
"structure_string": "K2 Ni2 As2 O8\n1.0\n4.859726 -0.000883 8.767925\n2.266687 4.298728 8.767925\n-0.001464 -0.000883 10.024642\nK Ni As O\n2 2 2 8\ndirect\n0.711246 0.711247 0.711242 K\n0.288755 0.288755 0.288754 K\n0.165391 0.165391 0.165390 Ni\n0.834611 0.834611 0.834606 Ni\n0.560439 0.560439 0.560436 As\n0.439563 0.439563 0.439560 As\n0.876164 0.536779 0.212177 O\n0.212180 0.876165 0.536776 O\n0.380435 0.380435 0.380433 O\n0.463222 0.787821 0.123834 O\n0.123837 0.463223 0.787819 O\n0.536779 0.212181 0.876161 O\n0.787821 0.123837 0.463220 O\n0.619567 0.619567 0.619563 O\n",
"nsites": 14,
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],
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"density_atomic": 0.0668205065750802,
"volume": 209.5165199663588,
"volume_molar": 9.012414105591166,
"formula_full": "K2 Ni2 As2 O8",
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-10240",
"created_at": "2022-09-04T14:38:06.141801Z",
"updated_at": "2022-09-04T14:38:06.141829Z",
"structure_string": "K2 Al2 Si2 O8\n1.0\n2.590678 -4.487186 -0.000000\n2.590677 4.487186 -0.000000\n-0.000000 0.000000 8.838842\nK Al Si O\n2 2 2 8\ndirect\n0.000000 0.000000 0.757774 K\n0.000000 0.000000 0.257774 K\n0.666668 0.333333 0.450648 Al\n0.333333 0.666668 0.950648 Al\n0.333333 0.666668 0.568045 Si\n0.666668 0.333333 0.068046 Si\n0.373089 0.387939 0.510065 O\n0.387939 0.014852 0.010065 O\n0.985149 0.373089 0.010065 O\n0.014852 0.626912 0.510065 O\n0.612062 0.985149 0.510065 O\n0.626912 0.612062 0.010065 O\n0.333333 0.666668 0.752738 O\n0.666668 0.333333 0.252738 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.06812636923924494,
"volume": 205.50045681775669,
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"formula_full": "K2 Al2 Si2 O8",
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"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-40683",
"created_at": "2022-09-04T14:38:06.108048Z",
"updated_at": "2022-09-04T14:38:06.108080Z",
"structure_string": "Li3 Mn3 P3 O12\n1.0\n2.628424 -4.552564 -0.000000\n2.628424 4.552564 0.000000\n-0.000000 -0.000000 13.220785\nLi Mn P O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.166667 Li\n0.499999 0.499999 0.333333 Mn\n-0.000000 0.499999 0.666667 Mn\n0.499999 -0.000000 0.000000 Mn\n0.499999 0.499999 0.833333 P\n-0.000000 0.499999 0.166667 P\n0.499999 -0.000000 0.500000 P\n0.181049 0.403533 0.232257 O\n0.222484 0.403533 0.767743 O\n0.181049 0.777515 0.101076 O\n0.222484 0.818950 0.565590 O\n0.818950 0.222484 0.101076 O\n0.403533 0.181049 0.434410 O\n0.818949 0.596466 0.232257 O\n0.777515 0.596466 0.767743 O\n0.596466 0.777515 0.898924 O\n0.403533 0.222484 0.898924 O\n0.777515 0.181049 0.565590 O\n0.596466 0.818949 0.434410 O\n",
"nsites": 21,
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"elements": [
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"density_atomic": 0.06637133795561055,
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"formula_full": "Li3 Mn3 P3 O12",
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{
"id": "jvasp-108810",
"created_at": "2022-09-04T14:38:20.522918Z",
"updated_at": "2022-09-04T14:38:20.522944Z",
"structure_string": "Al1 Cu1 Sn1 Se4\n1.0\n5.126550 0.016475 -4.611656\n-1.006707 5.026761 -4.611656\n-0.013459 -0.016475 6.895557\nAl Cu Sn Se\n1 1 1 4\ndirect\n0.750000 0.250000 0.500000 Al\n0.249999 0.750000 0.499999 Cu\n0.500000 0.500000 -0.000000 Sn\n0.095796 0.099452 0.445712 Se\n0.653740 0.650084 0.554287 Se\n0.349916 0.904204 0.003656 Se\n0.900547 0.346260 0.996343 Se\n",
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"volume": 177.0355009746099,
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"formula_full": "Al1 Cu1 Sn1 Se4",
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"spacegroup": 82
},
{
"id": "jvasp-117369",
"created_at": "2022-09-04T14:38:27.085549Z",
"updated_at": "2022-09-04T14:38:27.085586Z",
"structure_string": "Sr2 Nd2 Ni2 O8\n1.0\n6.673053 0.046773 0.000000\n-4.533049 4.897274 0.000000\n-0.000000 -0.000000 5.401607\nSr Nd Ni O\n2 2 2 8\ndirect\n0.894273 0.105725 0.250000 Sr\n0.105725 0.894273 0.750000 Sr\n0.383395 0.616603 0.750000 Nd\n0.616603 0.383395 0.250000 Nd\n0.250822 0.749177 0.250000 Ni\n0.749176 0.250822 0.750000 Ni\n0.578503 0.421496 0.750000 O\n0.092016 0.907982 0.250000 O\n0.421496 0.578503 0.250000 O\n0.907982 0.092016 0.750000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.627499785128059,
"density_atomic": 0.07879841835971634,
"volume": 177.66854070712085,
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"formula_full": "Sr2 Nd2 Ni2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-110165",
"created_at": "2022-09-04T14:38:27.167146Z",
"updated_at": "2022-09-04T14:38:27.167156Z",
"structure_string": "Sr1 La1 Co1 O4\n1.0\n3.658777 0.000020 1.071098\n-0.313550 3.645335 1.071084\n0.007320 0.007977 6.759962\nSr La Co O\n1 1 1 4\ndirect\n0.359599 0.359597 0.280751 Sr\n0.639541 0.639543 0.721170 La\n0.992903 0.992902 0.014154 Co\n0.506613 0.006656 0.986735 O\n0.006656 0.506613 0.986736 O\n0.160793 0.160793 0.678314 O\n0.833899 0.833897 0.332138 O\n",
"nsites": 7,
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],
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"density": 6.440585395738202,
"density_atomic": 0.077692921860587,
"volume": 90.09829766166953,
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"formula_full": "Sr1 La1 Co1 O4",
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"spacegroup": 107
},
{
"id": "jvasp-117287",
"created_at": "2022-09-04T14:38:26.292913Z",
"updated_at": "2022-09-04T14:38:26.292940Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.556827 -0.000335 0.000155\n0.000520 7.498127 -2.554075\n-0.000244 -0.501815 7.816792\nLi V Si O\n4 4 4 16\ndirect\n0.833424 0.972410 0.076309 Li\n0.166577 0.972409 0.576307 Li\n0.338703 0.528870 0.337530 Li\n0.661299 0.528870 0.837530 Li\n0.665172 0.831195 0.648222 V\n0.843748 0.405701 0.442512 V\n0.334829 0.831194 0.148221 V\n0.156255 0.405700 0.942511 V\n0.162987 0.733761 0.790761 Si\n0.837014 0.733761 0.290762 Si\n0.347007 0.244251 0.524780 Si\n0.652995 0.244249 0.024780 Si\n0.818109 0.379300 0.956002 O\n0.181894 0.379300 0.456002 O\n0.306469 0.597335 0.874897 O\n0.693533 0.597335 0.374898 O\n0.228704 0.223279 0.708267 O\n0.771298 0.223280 0.208267 O\n0.887794 0.662596 0.713929 O\n0.850701 0.914000 0.487546 O\n0.318592 0.773593 0.632367 O\n0.681409 0.773592 0.132368 O\n0.611662 0.342083 0.581016 O\n0.388340 0.342082 0.081016 O\n0.340079 0.030440 0.379674 O\n0.149300 0.913999 -0.012455 O\n0.112207 0.662596 0.213929 O\n0.659922 0.030440 0.879675 O\n",
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{
"id": "jvasp-57259",
"created_at": "2022-09-04T14:38:33.444139Z",
"updated_at": "2022-09-04T14:38:33.444161Z",
"structure_string": "V4 Cd4 Ag4 O16\n1.0\n5.496344 0.000000 0.000000\n-0.000000 7.004749 0.000000\n0.000000 0.000000 9.955601\nV Cd Ag O\n4 4 4 16\ndirect\n0.990268 0.750000 0.678530 V\n0.490269 0.250000 0.821470 V\n0.009731 0.250000 0.321470 V\n0.509730 0.750000 0.178530 V\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.505545 0.750000 0.847750 Ag\n0.005545 0.250000 0.652250 Ag\n0.494454 0.250000 0.152250 Ag\n0.994454 0.750000 0.347750 Ag\n0.652645 0.550774 0.116705 O\n0.152646 0.449226 0.383295 O\n0.652645 0.949226 0.116705 O\n0.152646 0.050774 0.383295 O\n0.347354 0.449226 0.883295 O\n0.847354 0.550774 0.616705 O\n0.203277 0.750000 0.126904 O\n0.439481 0.250000 0.643805 O\n0.796722 0.250000 0.873096 O\n0.296722 0.750000 0.626904 O\n0.560518 0.750000 0.356195 O\n0.060518 0.250000 0.143805 O\n0.847354 0.949226 0.616705 O\n0.939481 0.750000 0.856195 O\n0.703277 0.250000 0.373096 O\n0.347354 0.050774 0.883295 O\n",
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"formula_full": "V4 Cd4 Ag4 O16",
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"spacegroup": 62
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{
"id": "jvasp-56708",
"created_at": "2022-09-04T14:38:33.819219Z",
"updated_at": "2022-09-04T14:38:33.819245Z",
"structure_string": "Lu2 Mo2 Cl2 O8\n1.0\n5.848818 0.024660 -0.002164\n2.098974 6.131654 -0.024067\n1.442069 1.560334 6.503624\nLu Mo Cl O\n2 2 2 8\ndirect\n0.758517 0.801442 0.130263 Lu\n0.241483 0.198557 0.869736 Lu\n0.617454 0.645694 0.731792 Mo\n0.382547 0.354305 0.268207 Mo\n0.009954 0.026249 0.231388 Cl\n0.990046 0.973749 0.768611 Cl\n0.093902 0.522848 0.196547 O\n0.906099 0.477151 0.803453 O\n0.357084 0.243690 0.534562 O\n0.584204 0.521604 0.201715 O\n0.642916 0.756309 0.465437 O\n0.480966 0.133507 0.125244 O\n0.519034 0.866491 0.874755 O\n0.415796 0.478395 0.798285 O\n",
"nsites": 14,
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"density_atomic": 0.06005150740776273,
"volume": 233.13319855465028,
"volume_molar": 10.028292410893803,
"formula_full": "Lu2 Mo2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-117394",
"created_at": "2022-09-04T14:38:27.252775Z",
"updated_at": "2022-09-04T14:38:27.252801Z",
"structure_string": "Zr2 Cr2 Ag2 S8\n1.0\n12.648823 0.000000 -6.114781\n0.000000 3.593641 0.000000\n-0.079978 -0.000000 6.171207\nZr Cr Ag S\n2 2 2 8\ndirect\n0.752012 0.000000 0.754970 Zr\n0.747988 0.500000 0.245030 Zr\n0.242009 0.000000 0.226927 Cr\n0.257991 0.500000 0.773073 Cr\n0.015525 0.500000 0.501763 Ag\n0.484474 0.000000 0.498237 Ag\n0.142899 0.500000 0.973712 S\n0.873599 0.500000 0.038767 S\n0.626401 0.000000 0.961233 S\n0.357101 0.000000 0.026288 S\n0.154458 0.000000 0.487841 S\n0.871084 0.000000 0.541007 S\n0.628915 0.500000 0.458994 S\n0.345541 0.500000 0.512160 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.05022299344025439,
"volume": 278.75678132675415,
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"formula_full": "Zr2 Cr2 Ag2 S8",
"formula_reduced": "ZrCrAgS4",
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{
"id": "jvasp-119317",
"created_at": "2022-09-04T14:38:30.380448Z",
"updated_at": "2022-09-04T14:38:30.380468Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n4.996268 0.001709 0.645610\n2.468875 4.325279 0.703748\n0.560952 0.526935 8.490599\nLi Co Si O\n2 2 2 8\ndirect\n0.930815 0.079849 0.118511 Li\n0.097886 0.041957 0.632118 Li\n0.616955 0.680387 0.144261 Co\n0.401530 0.339704 0.638787 Co\n0.728653 0.645779 0.776450 Si\n0.255486 0.331321 0.277648 Si\n0.409911 -0.017762 0.778710 O\n0.022520 0.697098 0.682621 O\n0.798003 0.479137 0.963515 O\n0.242538 0.668183 0.198490 O\n0.705043 0.409542 0.679738 O\n0.334752 0.223164 0.465929 O\n0.920953 0.352235 0.272844 O\n0.534965 0.069101 0.169201 O\n",
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"elements": [
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],
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"volume": 180.86955091035168,
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"formula_full": "Li2 Co2 Si2 O8",
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"formula_anonymous": "ABCD4",
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}
]
}