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{
"id": "jvasp-57350",
"created_at": "2022-09-04T14:38:14.912086Z",
"updated_at": "2022-09-04T14:38:14.912104Z",
"structure_string": "Na2 Ni2 As2 O8\n1.0\n4.802576 -0.002176 7.991028\n2.214882 4.261342 7.991028\n-0.003585 -0.002176 9.323156\nNa Ni As O\n2 2 2 8\ndirect\n0.713130 0.713127 0.713129 Na\n0.286872 0.286871 0.286872 Na\n0.835578 0.835574 0.835576 Ni\n0.164425 0.164424 0.164424 Ni\n0.433890 0.433888 0.433889 As\n0.566113 0.566110 0.566112 As\n0.463728 0.783729 0.115572 O\n0.536274 0.216269 0.884429 O\n0.115572 0.463727 0.783730 O\n0.783731 0.115570 0.463728 O\n0.370603 0.370602 0.370603 O\n0.216271 0.884428 0.536273 O\n0.629399 0.629396 0.629398 O\n0.884430 0.536271 0.216271 O\n",
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{
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"structure_string": "Al2 H6 O6\n1.0\n5.067890 -0.034187 -1.057695\n-2.661492 4.303333 0.680767\n-0.948624 0.126294 5.072438\nAl H O\n2 6 6\ndirect\n0.284753 0.625995 0.002365 Al\n0.607413 0.306731 0.000360 Al\n0.516045 -0.004705 0.608929 H\n0.157339 0.345581 0.588082 H\n0.909922 0.831662 0.772611 H\n0.184460 0.893410 0.240433 H\n0.730732 0.579079 0.425666 H\n0.955641 0.097427 0.221883 H\n0.503808 -0.012985 0.796586 O\n0.230955 0.335089 0.797392 O\n0.876674 0.620517 0.785048 O\n0.392084 0.942773 0.230827 O\n0.672879 0.604991 0.216713 O\n0.013811 0.314639 0.226787 O\n",
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"volume": 105.78645562829634,
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"formula_full": "Al2 H6 O6",
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"spacegroup": 1
},
{
"id": "jvasp-11481",
"created_at": "2022-09-04T14:38:14.919227Z",
"updated_at": "2022-09-04T14:38:14.919255Z",
"structure_string": "Rb2 Li2 Cr2 O8\n1.0\n2.690078 -4.659352 -0.000000\n2.690078 4.659352 -0.000000\n0.000000 0.000000 9.213122\nRb Li Cr O\n2 2 2 8\ndirect\n0.000000 0.000000 0.494469 Rb\n0.000000 0.000000 0.994469 Rb\n0.666667 0.333333 0.680383 Li\n0.333333 0.666667 0.180383 Li\n0.333333 0.666667 0.791531 Cr\n0.666667 0.333333 0.291531 Cr\n0.619683 0.965250 0.734360 O\n0.034751 0.654433 0.734360 O\n0.345567 0.380318 0.734360 O\n0.965250 0.619683 0.234360 O\n0.666667 0.333333 0.471939 O\n0.333333 0.666667 0.971938 O\n0.380318 0.345567 0.234360 O\n0.654433 0.034751 0.234360 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.06061789119179148,
"volume": 230.9549165229918,
"volume_molar": 9.93459297511076,
"formula_full": "Rb2 Li2 Cr2 O8",
"formula_reduced": "RbLiCrO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 159
},
{
"id": "jvasp-54704",
"created_at": "2022-09-04T14:38:13.801855Z",
"updated_at": "2022-09-04T14:38:13.801867Z",
"structure_string": "Tm2 H6 O6\n1.0\n0.000000 6.209424 0.113518\n3.466048 0.000000 0.000000\n0.000000 -3.004748 -5.435139\nTm H O\n2 6 6\ndirect\n0.666635 0.750000 0.333276 Tm\n0.333364 0.250000 0.666724 Tm\n0.725017 0.750000 0.857727 H\n0.142072 0.750000 0.867233 H\n0.132794 0.750000 0.275120 H\n0.274982 0.250000 0.142273 H\n0.857927 0.250000 0.132766 H\n0.867205 0.250000 0.724880 H\n0.604461 0.750000 0.914970 O\n0.084999 0.750000 0.689496 O\n0.310549 0.750000 0.395611 O\n0.395538 0.250000 0.085029 O\n0.915000 0.250000 0.310503 O\n0.689450 0.250000 0.604389 O\n",
"nsites": 14,
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],
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"volume": 115.79369542089115,
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"formula_full": "Tm2 H6 O6",
"formula_reduced": "Tm(HO)3",
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"spacegroup": 176
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{
"id": "jvasp-10599",
"created_at": "2022-09-04T14:38:14.329858Z",
"updated_at": "2022-09-04T14:38:14.329884Z",
"structure_string": "Ca2 Cr4 O8\n1.0\n6.514556 -0.315466 -0.223068\n2.984076 5.168571 -0.000000\n2.984076 1.722857 4.872975\nCa Cr O\n2 4 8\ndirect\n0.050872 0.983043 0.983044 Ca\n0.090985 0.636338 0.636338 Ca\n0.548908 0.150364 0.150364 Cr\n0.600243 0.139786 0.629987 Cr\n0.600243 0.629986 0.139786 Cr\n0.600243 0.629986 0.629987 Cr\n0.396864 0.372242 0.372242 O\n0.396864 0.372242 0.858652 O\n0.396865 0.858651 0.372242 O\n0.776058 0.407981 0.407982 O\n0.433662 0.855446 0.855447 O\n0.786069 0.402092 0.905921 O\n0.786069 0.905920 0.402092 O\n0.786069 0.905920 0.905921 O\n",
"nsites": 14,
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"density_atomic": 0.08189116425670934,
"volume": 170.95861473056272,
"volume_molar": 7.353834586014702,
"formula_full": "Ca2 Cr4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 160
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{
"id": "jvasp-12549",
"created_at": "2022-09-04T14:38:14.311089Z",
"updated_at": "2022-09-04T14:38:14.311112Z",
"structure_string": "Ba1 Ta2 Bi2 O9\n1.0\n3.922980 0.000000 -0.596794\n-0.090789 3.921929 -0.596794\n-0.064207 -0.065710 12.770041\nBa Ta Bi O\n1 2 2 9\ndirect\n0.000000 0.000000 0.000000 Ba\n0.410966 0.410967 0.821934 Ta\n0.589033 0.589033 0.178067 Ta\n0.200826 0.200827 0.401654 Bi\n0.799172 0.799173 0.598347 Bi\n0.581810 0.081811 0.163621 O\n0.081810 0.581811 0.163621 O\n0.418188 0.918190 0.836380 O\n0.918189 0.418190 0.836380 O\n0.249999 0.750000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.335387 0.335387 0.670776 O\n0.664612 0.664613 0.329225 O\n0.749999 0.250000 0.500000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.982762805754971,
"density_atomic": 0.0713675136963811,
"volume": 196.16768575629825,
"volume_molar": 8.43821011562768,
"formula_full": "Ba1 Ta2 Bi2 O9",
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"formula_anonymous": "AB2C2D9",
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{
"id": "jvasp-11405",
"created_at": "2022-09-04T14:38:14.285198Z",
"updated_at": "2022-09-04T14:38:14.285228Z",
"structure_string": "Tm4 Mg2 Se8\n1.0\n7.046867 0.000000 4.068510\n2.348956 6.643850 4.068510\n-0.000000 -0.000000 8.137021\nTm Mg Se\n4 2 8\ndirect\n0.500001 0.500000 0.500000 Tm\n0.500000 0.000000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500001 0.500000 -0.000000 Tm\n0.875001 0.875000 0.874999 Mg\n0.125000 0.125000 0.125000 Mg\n0.255071 0.255071 0.734787 Se\n0.744930 0.744929 0.744928 Se\n0.744930 0.744929 0.265212 Se\n0.255072 0.734788 0.255071 Se\n0.255071 0.255071 0.255071 Se\n0.265213 0.744929 0.744928 Se\n0.744929 0.265212 0.744928 Se\n0.734788 0.255071 0.255071 Se\n",
"nsites": 14,
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"volume": 380.9617125710328,
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{
"id": "jvasp-42955",
"created_at": "2022-09-04T14:38:09.113708Z",
"updated_at": "2022-09-04T14:38:09.113741Z",
"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.863935 0.101697 0.071910\n3.020038 5.027468 0.071910\n3.020038 1.743620 4.715972\nLi V Fe O\n2 3 1 8\ndirect\n0.126411 0.126411 0.126411 Li\n0.495080 0.495080 0.495080 Li\n-0.002893 0.504069 0.504068 V\n0.504069 -0.002892 0.504068 V\n0.504069 0.504069 -0.002893 V\n0.878061 0.878061 0.878060 Fe\n0.261360 0.261360 0.261359 O\n0.246894 0.246893 0.718686 O\n0.246893 0.718687 0.246893 O\n0.718687 0.246894 0.246893 O\n0.269239 0.750833 0.750832 O\n0.750834 0.269240 0.750832 O\n0.750833 0.750834 0.269239 O\n0.750470 0.750470 0.750469 O\n",
"nsites": 14,
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],
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"formula_full": "Li2 V3 Fe1 O8",
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{
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"created_at": "2022-09-04T14:38:14.904041Z",
"updated_at": "2022-09-04T14:38:14.904071Z",
"structure_string": "Ca2 Mo4 O8\n1.0\n6.206918 -0.511633 -0.279658\n2.660373 5.631165 -0.279658\n2.727424 1.574679 4.453864\nCa Mo O\n2 4 8\ndirect\n0.125000 0.625000 0.624999 Ca\n0.625000 0.125001 0.624999 Ca\n0.044534 0.044535 0.955464 Mo\n0.205465 0.205465 0.294534 Mo\n0.625000 0.625000 0.124999 Mo\n0.625000 0.625000 0.624999 Mo\n0.390919 0.390919 0.339136 O\n0.412338 0.872580 0.357540 O\n0.390919 0.390919 0.879025 O\n0.872580 0.412339 0.357540 O\n0.377420 0.837662 0.892458 O\n0.837662 0.377421 0.892458 O\n0.859081 0.859081 0.370972 O\n0.859081 0.859081 0.910861 O\n",
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{
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"created_at": "2022-09-04T14:38:14.275875Z",
"updated_at": "2022-09-04T14:38:14.275900Z",
"structure_string": "Rb4 Se2 O8\n1.0\n6.201221 -0.093346 0.062901\n-3.181450 5.510433 -0.125800\n-0.083332 0.144335 8.419878\nRb Se O\n4 2 8\ndirect\n0.000008 0.004739 0.505346 Rb\n-0.000008 0.004731 0.005345 Rb\n0.383025 0.702689 0.755349 Rb\n0.616975 0.319662 0.255349 Rb\n0.301232 0.648543 0.255352 Se\n0.698768 0.347311 0.755352 Se\n0.132869 0.787729 0.255376 O\n0.101261 0.344151 0.255341 O\n0.482580 0.726993 0.093899 O\n0.482596 0.726941 0.416797 O\n0.517405 0.244345 0.916797 O\n0.517420 0.244412 0.593899 O\n0.867132 0.654861 0.755376 O\n0.898740 0.242891 0.755341 O\n",
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{
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"created_at": "2022-09-04T14:38:04.622082Z",
"updated_at": "2022-09-04T14:38:04.622100Z",
"structure_string": "Al2 H6 O6\n1.0\n4.861035 0.012693 -0.722809\n-2.599921 4.219902 -1.221560\n0.010306 -0.048003 5.163577\nAl H O\n2 6 6\ndirect\n0.848125 0.689211 0.001435 Al\n0.170846 0.331099 -0.000521 Al\n0.519317 0.888992 0.221095 H\n0.294437 0.182284 0.424838 H\n0.079787 0.551426 0.608314 H\n0.748382 0.321862 0.239604 H\n0.473226 0.108488 0.771663 H\n0.720492 0.841959 0.587026 H\n0.439721 0.286272 0.784117 O\n0.955942 0.480126 0.229972 O\n0.066655 0.546727 0.795530 O\n0.236657 0.098564 0.215842 O\n0.577578 0.729948 0.225877 O\n0.793932 0.926040 0.796409 O\n",
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"volume": 105.74735060132805,
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"formula_full": "Al2 H6 O6",
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"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:38:09.182770Z",
"updated_at": "2022-09-04T14:38:09.182797Z",
"structure_string": "Ba1 Ca1 Fe4 O8\n1.0\n2.736583 -4.739902 0.000000\n2.736583 4.739902 -0.000000\n-0.000000 -0.000000 7.727790\nBa Ca Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333332 0.666666 0.242624 Fe\n0.666666 0.333332 0.242624 Fe\n0.333332 0.666666 0.757376 Fe\n0.666666 0.333332 0.757376 Fe\n0.328022 -0.000000 0.303633 O\n0.671977 0.671977 0.303633 O\n-0.000000 0.328022 0.303633 O\n0.671977 -0.000000 0.696367 O\n-0.000000 0.671977 0.696367 O\n0.328022 0.328022 0.696367 O\n0.333332 0.666666 0.000000 O\n0.666666 0.333332 0.000000 O\n",
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"formula_full": "Ba1 Ca1 Fe4 O8",
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}
]
}