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{
"id": "jvasp-12231",
"created_at": "2022-09-04T14:38:10.644964Z",
"updated_at": "2022-09-04T14:38:10.644984Z",
"structure_string": "K1 Fe1 Mo2 O8\n1.0\n2.794132 -4.839578 -0.000000\n2.794132 4.839578 0.000000\n-0.000000 0.000000 6.896289\nK Fe Mo O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.258986 Mo\n0.666667 0.333333 0.741015 Mo\n0.333333 0.666667 0.006676 O\n0.666667 0.333333 0.993324 O\n0.684743 0.842371 0.340285 O\n0.157628 0.315256 0.340285 O\n0.842372 0.157628 0.659715 O\n0.315256 0.157628 0.659715 O\n0.157628 0.842372 0.340285 O\n0.842371 0.684743 0.659715 O\n",
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{
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"updated_at": "2022-09-04T14:38:10.662317Z",
"structure_string": "Li2 Mn2 Co2 O8\n1.0\n-2.861885 1.606229 4.654204\n-2.861885 4.923436 -0.037035\n-2.861885 -1.606229 -4.654204\nLi Mn Co O\n2 2 2 8\ndirect\n0.749999 0.125318 0.624681 Li\n0.249998 0.874683 0.375317 Li\n0.499998 0.500001 -0.000001 Mn\n-0.000001 0.500000 0.499999 Mn\n0.499999 0.000000 -0.000000 Co\n-0.000001 0.500001 -0.000000 Co\n0.527864 0.737805 0.790060 O\n0.972131 0.737806 0.234327 O\n0.973263 0.286427 0.240308 O\n0.526733 0.732957 0.240308 O\n0.473264 0.267045 0.759690 O\n0.026733 0.713574 0.759690 O\n0.027866 0.262196 0.765670 O\n0.472133 0.262196 0.209937 O\n",
"nsites": 14,
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"formula_full": "Li2 Mn2 Co2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-44666",
"created_at": "2022-09-04T14:38:10.664916Z",
"updated_at": "2022-09-04T14:38:10.664937Z",
"structure_string": "Li1 Mn3 Fe2 O8\n1.0\n-0.011682 4.074254 4.074254\n4.074254 -0.011682 4.074254\n4.074254 4.074254 -0.011682\nLi Mn Fe O\n1 3 2 8\ndirect\n0.124481 0.124481 0.124481 Li\n0.498753 0.498753 0.003954 Mn\n0.003954 0.498753 0.498753 Mn\n0.498753 0.003954 0.498753 Mn\n0.499166 0.499166 0.499166 Fe\n0.875954 0.875954 0.875954 Fe\n0.711956 0.261748 0.261748 O\n0.262020 0.262020 0.262020 O\n0.261748 0.711956 0.261748 O\n0.261748 0.261748 0.711956 O\n0.739230 0.739230 0.283063 O\n0.739230 0.283063 0.739230 O\n0.283063 0.739230 0.739230 O\n0.739941 0.739941 0.739941 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-Li-Mn-O",
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"density_atomic": 0.10305994042607734,
"volume": 135.84327666133183,
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"formula_full": "Li1 Mn3 Fe2 O8",
"formula_reduced": "LiMn3(FeO4)2",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-30063",
"created_at": "2022-09-04T14:38:10.665042Z",
"updated_at": "2022-09-04T14:38:10.665067Z",
"structure_string": "Zn2 H8 Cl4 O12\n1.0\n6.398494 0.000000 -0.583194\n0.000000 6.825768 0.000000\n-0.056381 0.000000 6.378833\nZn H Cl O\n2 8 4 12\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.393849 0.918814 0.189361 H\n0.893848 0.581187 0.689361 H\n0.606151 0.081187 0.810639 H\n0.106151 0.418814 0.310639 H\n0.108203 0.647338 0.370642 H\n0.608202 0.852663 0.870642 H\n0.891797 0.352663 0.629359 H\n0.391797 0.147338 0.129358 H\n0.236915 0.105288 0.584354 Cl\n0.736914 0.394712 0.084355 Cl\n0.263085 0.605289 0.915645 Cl\n0.763085 0.894712 0.415646 Cl\n0.809862 0.477019 0.608898 O\n0.057316 0.729210 0.842425 O\n0.557316 0.770790 0.342426 O\n0.942683 0.270790 0.157575 O\n0.442684 0.229210 0.657574 O\n0.451632 0.660459 0.782767 O\n0.951632 0.839542 0.282767 O\n0.548367 0.339541 0.217234 O\n0.048368 0.160459 0.717233 O\n0.190138 0.522982 0.391102 O\n0.690137 0.977019 0.891102 O\n0.309862 0.022982 0.108898 O\n",
"nsites": 26,
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"density_atomic": 0.0934012826203996,
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"formula_full": "Zn2 H8 Cl4 O12",
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{
"id": "jvasp-109886",
"created_at": "2022-09-04T14:38:09.216779Z",
"updated_at": "2022-09-04T14:38:09.216803Z",
"structure_string": "Rb2 Pr1 Ag1 Br6\n1.0\n6.966020 -0.000000 4.021834\n2.322007 6.567627 4.021834\n-0.000000 -0.000000 8.043667\nRb Pr Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.753165 0.246836 0.246835 Br\n0.246835 0.246836 0.753165 Br\n0.246836 0.753165 0.753164 Br\n0.246836 0.753165 0.246835 Br\n0.753165 0.246836 0.753164 Br\n0.753165 0.753165 0.246835 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
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"density_atomic": 0.027173946776223697,
"volume": 367.9995431782353,
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"formula_full": "Rb2 Pr1 Ag1 Br6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-12553",
"created_at": "2022-09-04T14:38:14.613323Z",
"updated_at": "2022-09-04T14:38:14.613342Z",
"structure_string": "Na2 H2 C2 O4\n1.0\n4.385134 0.001749 -1.400349\n-0.798092 4.311897 -1.400349\n-0.061458 -0.073907 6.076659\nNa H C O\n2 2 2 4\ndirect\n0.863761 0.136239 0.250000 Na\n0.136238 0.863762 0.750000 Na\n0.445514 0.554487 0.250000 H\n0.554486 0.445514 0.750000 H\n0.280368 0.719632 0.250000 C\n0.719631 0.280368 0.750000 C\n0.336706 0.950250 0.187824 O\n0.049751 0.663294 0.312176 O\n0.950248 0.336706 0.687824 O\n0.663293 0.049750 0.812175 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "C-H-Na-O",
"density": 1.981202911457887,
"density_atomic": 0.0877192501895024,
"volume": 114.0000624537569,
"volume_molar": 6.865244227453149,
"formula_full": "Na2 H2 C2 O4",
"formula_reduced": "NaHCO2",
"formula_anonymous": "ABCD2",
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"spacegroup": 15
},
{
"id": "jvasp-9339",
"created_at": "2022-09-04T14:38:27.669104Z",
"updated_at": "2022-09-04T14:38:27.669124Z",
"structure_string": "Ba2 Y1 Bi3 O8\n1.0\n4.382865 -0.000000 -0.000000\n-0.000000 4.382865 -0.000000\n0.000000 0.000000 13.638099\nBa Y Bi O\n2 1 3 8\ndirect\n0.499999 0.499999 0.856083 Ba\n0.499999 0.499999 0.143917 Ba\n0.499999 0.499999 0.500000 Y\n0.000000 0.000000 0.654530 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.345470 Bi\n0.499999 0.000000 0.598173 O\n0.000000 0.499999 0.598173 O\n0.000000 0.499999 0.000000 O\n0.000000 0.000000 0.821725 O\n0.499999 0.000000 0.401827 O\n0.000000 0.499999 0.401827 O\n0.000000 0.000000 0.178275 O\n0.499999 0.000000 0.000000 O\n",
"nsites": 14,
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],
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"density_atomic": 0.053438961451042905,
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},
{
"id": "jvasp-18261",
"created_at": "2022-09-04T14:38:05.877645Z",
"updated_at": "2022-09-04T14:38:05.877664Z",
"structure_string": "Fe1 Cu2 Sn1 S4\n1.0\n4.991075 0.000000 -2.260738\n-1.024016 4.884897 -2.260738\n-0.017006 -0.020940 6.602271\nFe Cu Sn S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.249999 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 -0.000000 Sn\n0.098396 0.098397 0.735540 S\n0.362857 0.901604 0.264459 S\n0.901604 0.362857 0.264459 S\n0.637142 0.637143 0.735540 S\n",
"nsites": 8,
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],
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"volume": 160.49666631971638,
"volume_molar": 12.08166895110104,
"formula_full": "Fe1 Cu2 Sn1 S4",
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"spacegroup": 121
},
{
"id": "jvasp-46246",
"created_at": "2022-09-04T14:38:10.623811Z",
"updated_at": "2022-09-04T14:38:10.623837Z",
"structure_string": "Li4 Al2 Ni2 O8\n1.0\n0.000000 4.968124 0.002130\n5.370519 0.000000 0.000000\n0.000000 -4.967530 -6.315970\nLi Al Ni O\n4 2 2 8\ndirect\n0.254912 0.331163 0.752657 Li\n0.505812 0.834691 0.003925 Li\n0.254912 0.668837 0.252657 Li\n0.505812 0.165309 0.503925 Li\n0.750675 0.669298 0.754007 Al\n0.750675 0.330702 0.254007 Al\n0.997992 0.166729 0.999284 Ni\n0.997992 0.833271 0.499284 Ni\n0.380314 0.680145 0.743593 O\n0.641504 0.183888 0.020718 O\n0.089938 0.167145 0.485868 O\n0.867450 0.647138 0.262848 O\n0.380314 0.319856 0.243593 O\n0.641504 0.816112 0.520718 O\n0.089938 0.832855 0.985868 O\n0.867450 0.352863 0.762848 O\n",
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"volume": 168.46212474994604,
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"formula_full": "Li4 Al2 Ni2 O8",
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"spacegroup": 7
},
{
"id": "jvasp-44446",
"created_at": "2022-09-04T14:38:10.851597Z",
"updated_at": "2022-09-04T14:38:10.851624Z",
"structure_string": "Li4 Mn6 Cu2 O16\n1.0\n5.708107 -0.008939 -0.083984\n-2.861795 4.956775 0.167966\n-0.136061 0.235665 9.594518\nLi Mn Cu O\n4 6 2 16\ndirect\n0.325639 0.649150 0.894923 Li\n0.008376 0.025969 0.996131 Li\n-0.008377 0.017593 0.496131 Li\n0.674360 0.323511 0.394923 Li\n0.822617 0.660232 0.713873 Mn\n0.326786 0.161546 0.714922 Mn\n0.818970 0.162997 0.715481 Mn\n0.181029 0.344027 0.215480 Mn\n0.177382 0.837615 0.213872 Mn\n0.673213 0.834758 0.214922 Mn\n0.329113 0.669321 0.494679 Cu\n0.670886 0.340206 0.994679 Cu\n0.324207 0.170314 0.105357 O\n0.855103 0.703248 0.107387 O\n0.657908 0.338894 0.607859 O\n0.502746 0.009098 0.821121 O\n0.506749 0.464695 0.831945 O\n0.675792 0.846106 0.605358 O\n0.497254 0.506353 0.321121 O\n0.044270 0.509267 0.329860 O\n0.149105 0.321118 0.606263 O\n0.988823 0.984497 0.814127 O\n0.011174 0.995674 0.314127 O\n0.342091 0.680985 0.107859 O\n0.955729 0.464996 0.829860 O\n0.144895 0.848144 0.607387 O\n0.493249 0.957945 0.331945 O\n0.850895 0.172012 0.106264 O\n",
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"formula_full": "Li4 Mn6 Cu2 O16",
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},
{
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"created_at": "2022-09-04T14:38:10.844950Z",
"updated_at": "2022-09-04T14:38:10.844968Z",
"structure_string": "Li2 Cr1 Cu1 O4\n1.0\n0.000000 5.586120 0.357855\n2.823661 0.000000 0.000000\n0.000000 -2.197005 -4.757984\nLi Cr Cu O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000001 0.500000 0.500000 Cr\n0.499999 0.000000 0.499999 Cu\n0.785842 0.000000 0.238089 O\n0.230888 0.500000 0.316664 O\n0.214156 0.000000 0.761909 O\n0.769110 0.500000 0.683334 O\n",
"nsites": 8,
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],
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"formula_full": "Li2 Cr1 Cu1 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 10
},
{
"id": "jvasp-12582",
"created_at": "2022-09-04T14:38:28.634526Z",
"updated_at": "2022-09-04T14:38:28.634555Z",
"structure_string": "Zn2 H4 Se2 O10\n1.0\n5.125008 -0.061436 -1.596573\n-1.231402 4.975252 -1.596573\n0.006371 0.008040 7.681996\nZn H Se O\n2 4 2 10\ndirect\n-0.000000 0.000000 0.500000 Zn\n0.500000 0.499999 0.000000 Zn\n0.628871 0.036987 0.202307 H\n0.463013 0.871129 0.297694 H\n0.371130 0.963012 0.797695 H\n0.536988 0.128870 0.702307 H\n0.912283 0.587717 0.750001 Se\n0.087718 0.412282 0.250000 Se\n0.196385 0.291573 0.426985 O\n0.813659 0.248397 0.656307 O\n0.748397 0.313658 0.156307 O\n0.186342 0.751602 0.343694 O\n0.381558 0.118442 0.750001 O\n0.618443 0.881557 0.250001 O\n0.791573 0.696384 0.926985 O\n0.803616 0.708426 0.573016 O\n0.208427 0.303615 0.073016 O\n0.251603 0.686341 0.843695 O\n",
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"volume": 195.42878301737,
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"formula_full": "Zn2 H4 Se2 O10",
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"spacegroup": 15
}
]
}