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{
"id": "jvasp-46983",
"created_at": "2022-09-04T14:38:07.519070Z",
"updated_at": "2022-09-04T14:38:07.519095Z",
"structure_string": "Li3 Co2 O2 F3\n1.0\n-0.000000 -2.059491 -2.059491\n-0.000000 2.059491 -2.059491\n10.410644 -2.059491 0.000000\nLi Co O F\n3 2 2 3\ndirect\n0.004060 0.995940 0.991881 Li\n0.195940 0.804059 0.608118 Li\n0.600000 0.400000 0.800000 Li\n0.395386 0.604613 0.209227 Co\n0.804613 0.195386 0.390773 Co\n0.905154 0.094845 0.189689 O\n0.294845 0.705154 0.410311 O\n0.505375 0.494624 0.989248 F\n0.694624 0.305375 0.610751 F\n0.100000 0.900000 0.800000 F\n",
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{
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"structure_string": "Li4 V2 Cr2 O8\n1.0\n5.021404 0.010070 -0.010134\n-0.868687 5.020694 0.004845\n-0.017595 -1.741129 5.671848\nLi V Cr O\n4 2 2 8\ndirect\n-0.000010 0.000009 -0.000001 Li\n0.497489 0.005206 0.757314 Li\n0.000019 -0.000015 0.499999 Li\n0.502517 0.994808 0.242701 Li\n0.747235 0.499543 0.617068 V\n0.252752 0.500441 0.382926 V\n0.248825 0.499667 0.878995 Cr\n0.751173 0.500327 0.121004 Cr\n0.876269 0.274141 0.819104 O\n0.621185 0.725653 0.930853 O\n0.372574 0.266667 0.575052 O\n0.124404 0.731436 0.689474 O\n0.875586 0.268567 0.310522 O\n0.627413 0.733332 0.424949 O\n0.378817 0.274352 0.069150 O\n0.123733 0.725863 0.180890 O\n",
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"formula_full": "Li4 V2 Cr2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 2
},
{
"id": "jvasp-109837",
"created_at": "2022-09-04T14:38:13.305153Z",
"updated_at": "2022-09-04T14:38:13.305177Z",
"structure_string": "Na2 Al1 Ag1 Cl6\n1.0\n6.089481 -0.000000 3.515763\n2.029827 5.741218 3.515763\n-0.000000 -0.000000 7.031527\nNa Al Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ag\n0.766154 0.233846 0.233845 Cl\n0.233846 0.233846 0.766154 Cl\n0.233846 0.766154 0.766154 Cl\n0.233846 0.766154 0.233845 Cl\n0.766154 0.233846 0.766154 Cl\n0.766154 0.766154 0.233845 Cl\n",
"nsites": 10,
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"elements": [
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"density": 2.658349285835578,
"density_atomic": 0.04067860336782638,
"volume": 245.82948213775757,
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"formula_full": "Na2 Al1 Ag1 Cl6",
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"spacegroup": 225
},
{
"id": "jvasp-9265",
"created_at": "2022-09-04T14:38:18.718003Z",
"updated_at": "2022-09-04T14:38:18.718025Z",
"structure_string": "Ba2 Ti2 Tl1 O7\n1.0\n3.894464 -0.000000 -0.000000\n-0.000000 3.894464 -0.000000\n-0.000000 0.000000 13.506308\nBa Ti Tl O\n2 2 1 7\ndirect\n0.000000 0.000000 0.294044 Ba\n0.000000 0.000000 0.705956 Ba\n0.499999 0.499999 0.152959 Ti\n0.499999 0.499999 0.847041 Ti\n0.499999 0.499999 0.500000 Tl\n0.000000 0.000000 0.500000 O\n0.000000 0.499999 0.141390 O\n0.499999 0.000000 0.141390 O\n0.000000 0.499999 0.858610 O\n0.499999 0.000000 0.858610 O\n0.499999 0.499999 0.290924 O\n0.499999 0.499999 0.709077 O\n",
"nsites": 12,
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"elements": [
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"density": 5.567068214489314,
"density_atomic": 0.05857997872017272,
"volume": 204.84814542733278,
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"formula_full": "Ba2 Ti2 Tl1 O7",
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{
"id": "jvasp-29447",
"created_at": "2022-09-04T14:38:06.893754Z",
"updated_at": "2022-09-04T14:38:06.893773Z",
"structure_string": "Mn2 Bi2 S4 Br2\n1.0\n3.702489 -0.000000 -0.000000\n-1.851244 6.245937 -0.148444\n-0.000000 -0.090466 8.921943\nMn Bi S Br\n2 2 4 2\ndirect\n0.500000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.216682 0.433364 0.786236 Bi\n0.783319 0.566636 0.213765 Bi\n0.119291 0.238581 0.046548 S\n0.556476 0.112952 0.749867 S\n0.880710 0.761419 0.953452 S\n0.443525 0.887048 0.250133 S\n0.127775 0.255550 0.450838 Br\n0.872226 0.744450 0.549162 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.568141254729863,
"density_atomic": 0.04847902208456596,
"volume": 206.27478793933125,
"volume_molar": 12.422158082098033,
"formula_full": "Mn2 Bi2 S4 Br2",
"formula_reduced": "MnBiS2Br",
"formula_anonymous": "ABCD2",
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"spacegroup": 12
},
{
"id": "jvasp-44686",
"created_at": "2022-09-04T14:38:13.312744Z",
"updated_at": "2022-09-04T14:38:13.312757Z",
"structure_string": "Li2 Mn1 Cr1 O4\n1.0\n5.155457 -0.153035 0.000000\n2.118682 4.702483 -0.000000\n-3.637069 -2.274724 2.863480\nLi Mn Cr O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250001 0.500000 Cr\n0.517017 0.017018 0.500000 O\n0.231448 0.231448 0.000000 O\n0.982982 0.482984 0.500000 O\n0.768552 0.768553 1.000000 O\n",
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"elements": [
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],
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"density": 4.362395527530338,
"density_atomic": 0.11371864111800054,
"volume": 70.34906433412947,
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"formula_full": "Li2 Mn1 Cr1 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 119
},
{
"id": "jvasp-26321",
"created_at": "2022-09-04T14:38:19.850091Z",
"updated_at": "2022-09-04T14:38:19.850110Z",
"structure_string": "Ba2 Dy1 Bi1 O6\n1.0\n5.324353 -0.000002 3.074018\n1.774784 5.019848 3.074016\n0.000001 -0.000002 6.148034\nBa Dy Bi O\n2 1 1 6\ndirect\n0.749999 0.750001 0.750000 Ba\n0.249999 0.250000 0.250000 Ba\n0.499999 0.500001 0.500000 Dy\n-0.000000 0.000000 -0.000000 Bi\n0.755056 0.244944 0.755057 O\n0.244942 0.244944 0.755057 O\n0.755055 0.755058 0.244944 O\n0.244942 0.755058 0.755057 O\n0.755056 0.244944 0.244944 O\n0.244942 0.755058 0.244943 O\n",
"nsites": 10,
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"density_atomic": 0.06085639985174085,
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"formula_full": "Ba2 Dy1 Bi1 O6",
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"spacegroup": 225
},
{
"id": "jvasp-109131",
"created_at": "2022-09-04T14:38:20.101921Z",
"updated_at": "2022-09-04T14:38:20.101943Z",
"structure_string": "Yb1 Ga1 Co1 O4\n1.0\n3.375458 0.021935 7.771981\n1.632530 2.954496 7.771981\n0.036907 0.021935 8.473255\nYb Ga Co O\n1 1 1 4\ndirect\n0.998487 0.998492 0.998483 Yb\n0.784918 0.784923 0.784915 Ga\n0.213786 0.213787 0.213785 Co\n0.711941 0.711945 0.711938 O\n0.284169 0.284170 0.284168 O\n0.868344 0.868349 0.868341 O\n0.133551 0.133551 0.133550 O\n",
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},
{
"id": "jvasp-25583",
"created_at": "2022-09-04T14:38:18.649498Z",
"updated_at": "2022-09-04T14:38:18.649519Z",
"structure_string": "Rb4 Na4 Si8 O20\n1.0\n0.000000 4.910690 -0.001867\n13.708933 0.000000 0.000000\n0.000000 -0.134109 -7.706477\nRb Na Si O\n4 4 8 20\ndirect\n0.278308 0.802795 0.217104 Rb\n0.278308 0.697205 0.717104 Rb\n0.721692 0.302795 0.282896 Rb\n0.721692 0.197205 0.782896 Rb\n0.227620 0.092627 0.033032 Na\n0.227620 0.407373 0.533033 Na\n0.772380 0.907373 0.966968 Na\n0.772380 0.592627 0.466968 Na\n0.796466 0.868990 0.518705 Si\n0.301187 0.954016 0.714395 Si\n0.698813 0.454016 0.785606 Si\n0.203534 0.368990 0.981296 Si\n0.203534 0.131010 0.481296 Si\n0.796466 0.631010 0.018704 Si\n0.301187 0.545983 0.214395 Si\n0.698813 0.045984 0.285606 Si\n0.251936 0.071799 0.669927 O\n0.244292 0.931317 0.912978 O\n0.729305 0.756690 0.499334 O\n0.755708 0.431317 0.587023 O\n0.270695 0.256690 0.000667 O\n0.122084 0.611570 0.072072 O\n0.251936 0.428201 0.169927 O\n0.375419 0.429820 0.831432 O\n0.122084 0.888430 0.572072 O\n0.755708 0.068683 0.087023 O\n0.748064 0.928201 0.330073 O\n0.748064 0.571798 0.830073 O\n0.375420 0.070180 0.331431 O\n0.244292 0.568683 0.412977 O\n0.877916 0.111570 0.427929 O\n0.624580 0.570180 0.168569 O\n0.877916 0.388430 0.927929 O\n0.624580 0.929820 0.668569 O\n0.729305 0.743309 -0.000666 O\n0.270695 0.243310 0.500667 O\n",
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"formula_full": "Rb4 Na4 Si8 O20",
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{
"id": "jvasp-108188",
"created_at": "2022-09-04T14:38:09.222598Z",
"updated_at": "2022-09-04T14:38:09.222614Z",
"structure_string": "Li2 Mn1 Fe1 O4\n1.0\n2.839899 0.000000 0.000000\n-0.000000 4.617333 1.538218\n-0.000000 0.036574 5.019116\nLi Mn Fe O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 -0.000000 0.500001 Mn\n0.000000 0.499999 0.500001 Fe\n0.000000 0.759615 0.728550 O\n0.500000 0.256759 0.725896 O\n0.000000 0.240384 0.271452 O\n0.500000 0.743240 0.274106 O\n",
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"formula_full": "Li2 Mn1 Fe1 O4",
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"spacegroup": 10
},
{
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"created_at": "2022-09-04T14:38:18.607235Z",
"updated_at": "2022-09-04T14:38:18.607259Z",
"structure_string": "Mn2 In1 Sn1 Pd4\n1.0\n4.326555 -0.006089 6.540949\n1.963015 3.855604 6.540949\n-0.009949 -0.006089 7.842384\nMn In Sn Pd\n2 1 1 4\ndirect\n0.251293 0.251294 0.251294 Mn\n0.748705 0.748705 0.748708 Mn\n0.000000 0.000000 0.000000 In\n0.499999 0.499999 0.500001 Sn\n0.624207 0.624207 0.624210 Pd\n0.125803 0.125803 0.125803 Pd\n0.874196 0.874196 0.874199 Pd\n0.375791 0.375791 0.375793 Pd\n",
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},
{
"id": "jvasp-9497",
"created_at": "2022-09-04T14:38:07.857023Z",
"updated_at": "2022-09-04T14:38:07.857055Z",
"structure_string": "Mn2 Zn2 Si2 O10\n1.0\n5.155341 -0.061568 -0.045824\n-1.144134 5.231379 0.008713\n-1.915281 -2.394428 6.283152\nMn Zn Si O\n2 2 2 10\ndirect\n0.004250 0.494927 0.514556 Mn\n0.004245 0.494913 0.014557 Mn\n0.304203 0.171069 0.786959 Zn\n0.704310 0.818802 0.242135 Zn\n0.688971 0.830187 0.748960 Si\n0.319528 0.159647 0.280148 Si\n0.753463 0.693477 0.934857 O\n0.942930 0.838560 0.645714 O\n0.255012 0.296339 0.094239 O\n0.065584 0.151295 0.383406 O\n0.632463 0.297950 0.469016 O\n0.319676 0.841344 0.167722 O\n0.376041 0.691898 0.560088 O\n0.688816 0.148483 0.861399 O\n0.881494 0.533289 0.247698 O\n0.127003 0.456563 0.781414 O\n",
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"volume": 168.53504593843417,
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"formula_full": "Mn2 Zn2 Si2 O10",
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}
]
}