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{
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{
"id": "jvasp-10051",
"created_at": "2022-09-04T14:38:11.993013Z",
"updated_at": "2022-09-04T14:38:11.993024Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n5.960968 -0.008541 -0.037031\n2.973087 5.166621 -0.037031\n2.947782 1.701904 4.813709\nMg Mn O\n2 4 8\ndirect\n0.125000 0.624999 0.625000 Mg\n0.625000 0.125000 0.625000 Mg\n0.991373 0.991372 0.008628 Mn\n0.258628 0.258627 0.241373 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.624999 0.625000 Mn\n0.397874 0.397873 0.366507 O\n0.399973 0.844055 0.377986 O\n0.397874 0.397873 0.837747 O\n0.844056 0.399972 0.377986 O\n0.405945 0.850027 0.872014 O\n0.850028 0.405944 0.872014 O\n0.852127 0.852126 0.412254 O\n0.852127 0.852126 0.883494 O\n",
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{
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"created_at": "2022-09-04T14:38:11.999565Z",
"updated_at": "2022-09-04T14:38:11.999588Z",
"structure_string": "Li1 V4 Cu1 O12\n1.0\n6.623911 -0.061101 -0.084558\n-0.766136 6.579740 0.084558\n-1.456978 1.309268 5.515293\nLi V Cu O\n1 4 1 12\ndirect\n0.087181 0.087181 0.750000 Li\n0.196164 0.616481 0.749968 V\n0.388763 0.792291 0.263573 V\n0.616480 0.196165 0.750031 V\n0.792290 0.388764 0.236427 V\n0.918579 0.918580 0.250000 Cu\n0.813203 0.027352 0.888354 O\n0.627016 0.333418 0.443187 O\n0.629470 0.916891 0.280640 O\n0.643851 0.375556 0.940683 O\n0.333418 0.627017 0.056813 O\n0.205367 0.973211 0.177037 O\n0.375555 0.643852 0.559316 O\n0.916890 0.629471 0.219360 O\n0.069336 0.385865 0.752067 O\n0.027351 0.813204 0.611645 O\n0.385865 0.069337 0.747932 O\n0.973211 0.205368 0.322962 O\n",
"nsites": 18,
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"elements": [
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"V",
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"O"
],
"chemical_system": "Cu-Li-O-V",
"density": 3.2439366414936006,
"density_atomic": 0.07541901190536167,
"volume": 238.66661131263572,
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"formula_full": "Li1 V4 Cu1 O12",
"formula_reduced": "LiV4CuO12",
"formula_anonymous": "ABC4D12",
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"spacegroup": 5
},
{
"id": "jvasp-18091",
"created_at": "2022-09-04T14:38:12.001454Z",
"updated_at": "2022-09-04T14:38:12.001474Z",
"structure_string": "Yb1 Pb3\n1.0\n4.878166 0.000000 0.000000\n-0.000000 4.878166 0.000000\n0.000000 -0.000000 4.878166\nYb Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
"Yb",
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],
"chemical_system": "Pb-Yb",
"density": 11.367102998050953,
"density_atomic": 0.03445801586194363,
"volume": 116.0832944074911,
"volume_molar": 17.476748470160807,
"formula_full": "Yb1 Pb3",
"formula_reduced": "YbPb3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.1372579099999999,
"spacegroup": 221
},
{
"id": "jvasp-20606",
"created_at": "2022-09-04T14:38:12.003789Z",
"updated_at": "2022-09-04T14:38:12.003817Z",
"structure_string": "Dy1 Ag1\n1.0\n3.605590 0.000000 -0.000000\n-0.000000 3.605590 0.000000\n-0.000000 -0.000000 3.605590\nDy Ag\n1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 2,
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"elements": [
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"Ag"
],
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"density": 9.578018807084632,
"density_atomic": 0.0426678710574128,
"volume": 46.87367685415687,
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"formula_full": "Dy1 Ag1",
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"formula_anonymous": "AB",
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"spacegroup": 221
},
{
"id": "jvasp-64384",
"created_at": "2022-09-04T14:38:12.005778Z",
"updated_at": "2022-09-04T14:38:12.005803Z",
"structure_string": "Ba4 Mn1 Cl1\n1.0\n0.000000 5.011865 5.011865\n5.011865 -0.000000 5.011865\n5.011865 5.011865 -0.000000\nBa Mn Cl\n4 1 1\ndirect\n0.123466 0.625511 0.625511 Ba\n0.625511 0.625511 0.625511 Ba\n0.625511 0.123466 0.625511 Ba\n0.625511 0.625511 0.123466 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 6,
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"elements": [
"Ba",
"Mn",
"Cl"
],
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"density": 4.218875518071425,
"density_atomic": 0.023829951686913067,
"volume": 251.7839766874173,
"volume_molar": 25.271309145403087,
"formula_full": "Ba4 Mn1 Cl1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-48761",
"created_at": "2022-09-04T14:38:12.009415Z",
"updated_at": "2022-09-04T14:38:12.009428Z",
"structure_string": "Fe2 O1 F3\n1.0\n4.782012 0.119033 0.000000\n0.119033 4.782012 0.000000\n0.000000 0.000000 3.108071\nFe O F\n2 1 3\ndirect\n0.023021 0.976978 0.000000 Fe\n0.484274 0.515725 0.500000 Fe\n0.194838 0.805161 0.500000 O\n0.301933 0.298552 0.000000 F\n0.701447 0.698066 0.000000 F\n0.794486 0.205512 0.500000 F\n",
"nsites": 6,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.317543504676278,
"density_atomic": 0.08447110386041483,
"volume": 71.03020708613876,
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"formula_full": "Fe2 O1 F3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 38
},
{
"id": "jvasp-37739",
"created_at": "2022-09-04T14:38:12.013836Z",
"updated_at": "2022-09-04T14:38:12.013860Z",
"structure_string": "Li1 Al2 Os1\n1.0\n-0.000000 3.026691 3.026691\n3.026691 -0.000000 3.026691\n3.026691 3.026691 0.000000\nLi Al Os\n1 2 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Os\n",
"nsites": 4,
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"elements": [
"Li",
"Al",
"Os"
],
"chemical_system": "Al-Li-Os",
"density": 7.5200459322198,
"density_atomic": 0.07213162888296898,
"volume": 55.454175400500915,
"volume_molar": 8.348821249788648,
"formula_full": "Li1 Al2 Os1",
"formula_reduced": "LiAl2Os",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.3908151500000003,
"spacegroup": 225
},
{
"id": "jvasp-55237",
"created_at": "2022-09-04T14:38:12.014089Z",
"updated_at": "2022-09-04T14:38:12.014105Z",
"structure_string": "Lu8 Zn4 S16\n1.0\n6.256414 0.000000 0.000000\n0.000000 7.678383 0.000000\n0.000000 0.000000 13.216376\nLu Zn S\n8 4 16\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.002880 0.750000 0.265273 Lu\n0.502880 0.250000 0.234727 Lu\n0.997119 0.250000 0.734727 Lu\n0.497119 0.750000 0.765273 Lu\n0.912789 0.750000 0.592131 Zn\n0.412790 0.250000 0.907870 Zn\n0.087210 0.250000 0.407870 Zn\n0.587210 0.750000 0.092130 Zn\n0.721429 0.250000 0.409943 S\n0.221429 0.750000 0.090057 S\n0.753370 0.750000 0.427487 S\n0.253370 0.250000 0.072513 S\n0.246630 0.250000 0.572513 S\n0.746629 0.750000 0.927488 S\n0.759651 0.991704 0.168883 S\n0.759651 0.508296 0.168883 S\n0.240349 0.491704 0.831117 S\n0.740348 0.508296 0.668883 S\n0.240349 0.008296 0.831117 S\n0.740348 0.991704 0.668883 S\n0.778571 0.250000 0.909943 S\n0.259651 0.491704 0.331117 S\n0.259651 0.008296 0.331117 S\n0.278571 0.750000 0.590057 S\n",
"nsites": 28,
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"Zn",
"S"
],
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"density": 5.687000909982675,
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"volume": 634.9033752651253,
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"formula_full": "Lu8 Zn4 S16",
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{
"id": "jvasp-33292",
"created_at": "2022-09-04T14:38:12.022598Z",
"updated_at": "2022-09-04T14:38:12.022623Z",
"structure_string": "H8 Pb4 O8\n1.0\n7.997325 -0.000000 0.000000\n0.000000 3.774525 0.000000\n0.000000 0.000000 9.478972\nH Pb O\n8 4 8\ndirect\n0.979981 0.250000 0.148873 H\n0.479981 0.250000 0.351127 H\n0.020019 0.750001 0.851127 H\n0.520019 0.750001 0.648873 H\n0.698075 0.250000 0.143459 H\n0.198075 0.250000 0.356541 H\n0.301925 0.750001 0.856541 H\n0.801925 0.750001 0.643459 H\n0.694983 0.750001 0.930611 Pb\n0.194982 0.750001 0.569389 Pb\n0.305018 0.250000 0.069389 Pb\n0.805018 0.250000 0.430611 Pb\n0.085075 0.250000 0.205585 O\n0.585075 0.250000 0.294415 O\n0.914925 0.750001 0.794415 O\n0.414925 0.750001 0.705585 O\n0.781344 0.250000 0.064113 O\n0.281343 0.250000 0.435887 O\n0.218657 0.750001 0.935887 O\n0.718657 0.750001 0.564112 O\n",
"nsites": 20,
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"elements": [
"H",
"Pb",
"O"
],
"chemical_system": "H-O-Pb",
"density": 5.599439176887493,
"density_atomic": 0.06989750978656885,
"volume": 286.1332265064913,
"volume_molar": 8.615672830675269,
"formula_full": "H8 Pb4 O8",
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"formula_anonymous": "AB2C2",
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"spacegroup": 62
},
{
"id": "jvasp-17835",
"created_at": "2022-09-04T14:38:12.025275Z",
"updated_at": "2022-09-04T14:38:12.025309Z",
"structure_string": "Fe4 B4\n1.0\n2.946164 0.000000 0.000000\n0.000000 3.995940 0.000000\n0.000000 0.000000 5.421692\nFe B\n4 4\ndirect\n0.250000 0.380736 0.677891 Fe\n0.749999 0.619264 0.322109 Fe\n0.749999 0.880736 0.822109 Fe\n0.250000 0.119264 0.177891 Fe\n0.250000 0.882505 0.533956 B\n0.749999 0.117496 0.466043 B\n0.749999 0.382505 0.966043 B\n0.250000 0.617496 0.033957 B\n",
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"volume": 63.827923991166685,
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"formula_full": "Fe4 B4",
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{
"id": "jvasp-35198",
"created_at": "2022-09-04T14:38:12.027599Z",
"updated_at": "2022-09-04T14:38:12.027629Z",
"structure_string": "Na2 Li4 B2 P4 O16\n1.0\n-5.444135 0.013539 0.028289\n-0.328032 -7.405406 0.007027\n2.631465 1.724889 7.347138\nNa Li B P O\n2 4 2 4 16\ndirect\n0.252690 0.882969 0.743590 Na\n0.747309 0.117031 0.256411 Na\n0.309057 0.503607 0.857898 Li\n0.690941 0.496394 0.142103 Li\n0.858307 0.467186 0.596227 Li\n0.141691 0.532815 0.403774 Li\n0.748533 0.047579 0.766593 B\n0.251466 0.952421 0.233408 B\n0.146513 0.250587 0.054041 P\n0.853486 0.749413 0.945959 P\n0.378234 0.227797 0.547399 P\n0.621764 0.772203 0.452602 P\n0.197936 0.067802 0.393992 O\n0.802063 0.932199 0.606009 O\n0.356996 0.376984 0.054406 O\n0.643003 0.623016 0.945595 O\n0.275841 0.065118 0.106291 O\n0.724157 0.934882 0.893710 O\n0.200340 0.379561 0.597122 O\n0.032915 0.816720 0.149295 O\n0.987622 0.335137 0.176728 O\n0.012376 0.664864 0.823273 O\n0.496581 0.138312 0.717559 O\n0.503417 0.861688 0.282442 O\n0.411305 0.712943 0.515572 O\n0.967084 0.183280 0.850706 O\n0.799658 0.620439 0.402879 O\n0.588693 0.287057 0.484429 O\n",
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{
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"structure_string": "V6 O12 F6\n1.0\n5.085667 0.004769 -0.002148\n2.489459 4.446841 -0.002335\n0.167412 0.198672 12.922238\nV O F\n6 12 6\ndirect\n0.956571 0.071900 0.499877 V\n0.033831 0.933681 0.996312 V\n0.619917 0.684557 0.162968 V\n0.294069 0.328761 0.333726 V\n0.644861 0.713533 0.666198 V\n0.393967 0.294933 0.833377 V\n0.266558 0.080173 0.418557 O\n0.918110 0.327733 0.585972 O\n0.666136 0.078588 0.919093 O\n0.014074 0.413856 0.252692 O\n0.671536 0.260850 0.419017 O\n0.349908 0.924084 0.079164 O\n0.576972 0.401909 0.749750 O\n0.408878 0.983079 0.751131 O\n0.932369 0.754511 0.084843 O\n0.249409 0.659769 0.914113 O\n0.747755 0.908934 0.584741 O\n0.426188 0.594614 0.247873 O\n0.602953 0.008057 0.249292 F\n0.083782 0.664742 0.416228 F\n0.985700 0.582314 0.751475 F\n0.335439 0.729666 0.583612 F\n0.071018 0.255158 0.916131 F\n0.750006 0.344596 0.083853 F\n",
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],
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"volume": 292.08786168143575,
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"formula_full": "V6 O12 F6",
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}
]
}