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{
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"structure_string": "V6 P4 O16\n1.0\n0.000000 6.011900 0.053807\n4.805148 0.000000 0.000000\n0.000000 -0.218855 -10.484519\nV P O\n6 4 16\ndirect\n0.245618 0.489620 0.774581 V\n0.245619 0.010380 0.274581 V\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 -0.000000 V\n0.754381 0.989620 0.725419 V\n0.754381 0.510380 0.225419 V\n0.751210 0.075017 0.404521 P\n0.751209 0.424983 0.904521 P\n0.248789 0.924983 0.595479 P\n0.248790 0.575018 0.095479 P\n0.540647 0.268591 0.838321 O\n0.744512 0.314675 0.043339 O\n0.744511 0.185325 0.543339 O\n0.730360 0.756631 0.397588 O\n0.730360 0.743370 0.897588 O\n0.540647 0.231409 0.338321 O\n0.459352 0.731409 0.161678 O\n0.255488 0.685326 0.956661 O\n0.269640 0.256631 0.102412 O\n0.269639 0.243370 0.602412 O\n0.255488 0.814675 0.456661 O\n0.946974 0.306675 0.829295 O\n0.053025 0.693326 0.170705 O\n0.053025 0.806675 0.670705 O\n0.459352 0.768592 0.661678 O\n0.946975 0.193325 0.329295 O\n",
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"updated_at": "2022-09-04T14:37:18.155184Z",
"structure_string": "Mg4 Nb4 Fe2 O16\n1.0\n-5.172585 -0.000024 0.000114\n-0.000188 -5.990417 -0.000909\n0.157467 2.993312 9.520347\nMg Nb Fe O\n4 4 2 16\ndirect\n0.754541 0.588227 0.459041 Mg\n0.748534 0.129944 0.542429 Mg\n0.248544 0.411444 0.542454 Mg\n0.254550 0.869726 0.459061 Mg\n0.749409 0.716730 0.770697 Nb\n0.753671 0.946758 0.230785 Nb\n0.253656 0.282929 0.230795 Nb\n0.249390 0.052899 0.770700 Nb\n0.251531 0.642238 0.000749 Fe\n0.751525 0.357409 0.000739 Fe\n0.888998 0.452819 0.619135 O\n0.614083 0.834426 0.382352 O\n0.114075 0.546853 0.382354 O\n0.388996 0.165241 0.619138 O\n0.045184 0.084278 0.375644 O\n0.457889 0.709389 0.625834 O\n0.086166 0.319393 0.883939 O\n0.911201 0.183863 0.138519 O\n0.916882 0.680264 0.117542 O\n0.586176 0.563474 0.883940 O\n0.591852 0.046077 0.862968 O\n0.957889 0.915384 0.625840 O\n0.411209 0.953569 0.138524 O\n0.091858 0.815794 0.862970 O\n0.416874 0.436161 0.117540 O\n0.545186 0.290276 0.375655 O\n",
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{
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"structure_string": "Mn6 Zn4 O16\n1.0\n2.893798 -5.012204 -0.000000\n2.893798 5.012204 -0.000000\n0.000000 -0.000000 9.318819\nMn Zn O\n6 4 16\ndirect\n0.673084 0.836542 0.754851 Mn\n0.836542 0.673084 0.254851 Mn\n0.163459 0.836542 0.754851 Mn\n0.836542 0.163459 0.254851 Mn\n0.326917 0.163458 0.254851 Mn\n0.163458 0.326917 0.754851 Mn\n0.333334 0.666667 0.078386 Zn\n0.666667 0.333334 0.578386 Zn\n0.666667 0.333334 0.967543 Zn\n0.333334 0.666667 0.467543 Zn\n0.481970 0.518031 0.637431 O\n0.963941 0.481971 0.137431 O\n0.333334 0.666667 0.862064 O\n0.000000 0.000000 0.148977 O\n0.000000 0.000000 0.648977 O\n0.518031 0.481970 0.137431 O\n0.036060 0.518030 0.637431 O\n0.157430 0.842571 0.357560 O\n0.157429 0.314860 0.357560 O\n0.314860 0.157429 0.857560 O\n0.842571 0.157430 0.857560 O\n0.481971 0.963941 0.637431 O\n0.685141 0.842571 0.357560 O\n0.842571 0.685141 0.857560 O\n0.518030 0.036060 0.137431 O\n0.666667 0.333334 0.362064 O\n",
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{
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"structure_string": "K4 Cu2 H8 Cl8 O4\n1.0\n7.402231 -0.000000 0.000000\n-0.000000 7.402231 0.000000\n0.000000 0.000000 7.862308\nK Cu H Cl O\n4 2 8 8 4\ndirect\n0.000000 0.500000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.077555 0.077555 0.323091 H\n0.422445 0.577555 0.823091 H\n0.577555 0.422445 0.823091 H\n0.922445 0.922445 0.323091 H\n0.077555 0.077555 0.676909 H\n0.577555 0.422445 0.176909 H\n0.422445 0.577555 0.176909 H\n0.922445 0.922445 0.676909 H\n0.279826 0.720174 0.500000 Cl\n0.720174 0.279826 0.500000 Cl\n0.220174 0.220174 0.000000 Cl\n0.779826 0.779826 0.000000 Cl\n0.276546 0.723454 0.000000 Cl\n0.723454 0.276546 0.000000 Cl\n0.223454 0.223454 0.500000 Cl\n0.776546 0.776546 0.500000 Cl\n0.500000 0.500000 0.749318 O\n0.500000 0.500000 0.250683 O\n0.000000 0.000000 0.750683 O\n0.000000 0.000000 0.249318 O\n",
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"structure_string": "Yb2 Al20 Fe4\n1.0\n6.784373 -0.009302 -0.000000\n-0.848409 6.731122 0.000000\n0.000000 0.000000 9.009835\nYb Al Fe\n2 20 4\ndirect\n0.122906 0.877094 0.750000 Yb\n0.877093 0.122906 0.250000 Yb\n0.626648 0.373352 0.455106 Al\n0.373352 0.626648 0.955106 Al\n0.156235 0.843765 0.096337 Al\n0.843764 0.156235 0.596336 Al\n0.843764 0.156235 0.903663 Al\n0.156235 0.843765 0.403663 Al\n0.780857 0.525534 0.750000 Al\n0.525534 0.780858 0.250000 Al\n0.227511 0.227512 0.500000 Al\n0.134022 0.416552 0.750000 Al\n0.865978 0.583448 0.250000 Al\n0.416552 0.134022 0.250000 Al\n0.583447 0.865978 0.750000 Al\n0.626648 0.373352 0.044893 Al\n0.373352 0.626648 0.544893 Al\n0.227511 0.227512 0.000000 Al\n0.772488 0.772488 0.500000 Al\n0.772488 0.772488 0.000000 Al\n0.474466 0.219142 0.750000 Al\n0.219142 0.474466 0.250000 Al\n-0.000000 0.500000 0.500000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n",
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"created_at": "2022-09-04T14:37:29.043338Z",
"updated_at": "2022-09-04T14:37:29.043370Z",
"structure_string": "Li6 Cu2 P4 O14\n1.0\n5.144499 -0.011892 -0.107506\n-2.544384 7.014253 0.182254\n-0.535141 -3.033386 8.530554\nLi Cu P O\n6 2 4 14\ndirect\n0.079305 0.872237 0.558958 Li\n0.640026 0.122345 0.942575 Li\n0.015559 0.139101 0.782876 Li\n0.984441 0.860898 0.217123 Li\n0.359975 0.877653 0.057423 Li\n0.920695 0.127762 0.441041 Li\n0.000000 0.499999 0.500000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.239555 0.255618 0.158423 P\n0.454600 0.710594 0.345452 P\n0.760446 0.744381 0.841575 P\n0.545400 0.289405 0.654547 P\n0.772509 0.834205 0.390496 O\n0.054519 0.151013 0.256444 O\n0.310217 0.779077 0.231012 O\n0.436043 0.484875 0.263154 O\n0.689104 0.288568 0.511170 O\n0.227491 0.165793 0.609503 O\n0.936980 0.728155 0.982197 O\n0.563958 0.515124 0.736844 O\n0.689783 0.220922 0.768987 O\n0.945481 0.848986 0.743554 O\n0.560030 0.842535 0.900466 O\n0.439970 0.157464 0.099532 O\n0.310896 0.711431 0.488829 O\n0.063020 0.271844 0.017801 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.7747031119644148,
"density_atomic": 0.08409412369811871,
"volume": 309.1773700304538,
"volume_molar": 7.161190931269225,
"formula_full": "Li6 Cu2 P4 O14",
"formula_reduced": "Li3CuP2O7",
"formula_anonymous": "AB2C3D7",
"energy_above_hull": 2.146313534615385,
"spacegroup": 2
},
{
"id": "jvasp-52418",
"created_at": "2022-09-04T14:37:43.512857Z",
"updated_at": "2022-09-04T14:37:43.512882Z",
"structure_string": "Fe3 P1 H6 Pb1 S1 O14\n1.0\n3.511207 2.027196 5.590373\n-3.511207 2.027196 5.590373\n0.000000 -4.054392 5.590373\nFe P H Pb S O\n3 1 6 1 1 14\ndirect\n0.004441 0.004441 0.501025 Fe\n0.004441 0.501025 0.004441 Fe\n0.501025 0.004441 0.004441 Fe\n0.310787 0.310787 0.310786 P\n0.317457 0.706262 0.317456 H\n0.706262 0.317457 0.317456 H\n0.317458 0.317458 0.706261 H\n0.689762 0.689762 0.294435 H\n0.294436 0.689763 0.689761 H\n0.689763 0.294436 0.689761 H\n0.998659 0.998659 0.998657 Pb\n0.695198 0.695198 0.695196 S\n0.159027 0.521648 0.159027 O\n0.881903 0.265873 0.265873 O\n0.739372 0.121573 0.739370 O\n0.739372 0.739372 0.121572 O\n0.121573 0.739372 0.739370 O\n0.159027 0.159027 0.521647 O\n0.607479 0.607479 0.607477 O\n0.839640 0.491858 0.839638 O\n0.839640 0.839640 0.491857 O\n0.491858 0.839640 0.839638 O\n0.402329 0.402329 0.402328 O\n0.265874 0.265874 0.881902 O\n0.521648 0.159027 0.159027 O\n0.265873 0.881903 0.265873 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Fe",
"P",
"H",
"Pb",
"S",
"O"
],
"chemical_system": "Fe-H-O-P-Pb-S",
"density": 4.644722342411347,
"density_atomic": 0.10890031539343877,
"volume": 238.750456378995,
"volume_molar": 5.5299571339559535,
"formula_full": "Fe3 P1 H6 Pb1 S1 O14",
"formula_reduced": "Fe3PH6PbSO14",
"formula_anonymous": "ABCD3E6F14",
"energy_above_hull": 3.125527377692308,
"spacegroup": 160
}
]
}