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{
"id": "jvasp-104022",
"created_at": "2022-09-04T14:36:30.492885Z",
"updated_at": "2022-09-04T14:36:30.492911Z",
"structure_string": "H28 C32\n1.0\n7.802328 0.000000 -2.509177\n0.000000 7.919371 0.000000\n-0.007794 0.000000 8.574330\nH C\n28 32\ndirect\n0.535075 0.709925 0.011686 H\n0.083516 0.281634 0.310148 H\n0.916485 0.781634 0.689852 H\n0.196634 0.292676 0.522378 H\n0.803367 0.792676 0.477622 H\n0.183373 0.098875 0.412215 H\n0.816628 0.598875 0.587785 H\n0.832292 0.472500 0.352881 H\n0.368942 0.070212 0.673869 H\n0.631059 0.570212 0.326130 H\n0.335846 0.946120 0.831911 H\n0.664155 0.446120 0.168089 H\n0.838686 0.095658 0.208366 H\n0.161315 0.595658 0.791634 H\n0.167709 0.972500 0.647119 H\n0.456534 0.556811 0.779336 H\n0.543466 0.056811 0.220664 H\n0.464926 0.209925 0.988314 H\n0.623043 0.914963 0.831970 H\n0.376958 0.414963 0.168030 H\n0.067201 0.481938 0.109384 H\n0.226005 0.935713 0.044307 H\n0.932800 0.981938 0.890616 H\n0.773995 0.435713 0.955693 H\n0.446418 0.795863 0.273271 H\n0.553583 0.295863 0.726729 H\n0.528184 0.655267 0.532572 H\n0.471817 0.155268 0.467428 H\n0.811985 0.117302 0.323712 C\n0.356109 0.600167 0.671447 C\n0.643891 0.100167 0.328552 C\n0.188015 0.617302 0.676288 C\n0.604584 0.151642 0.466811 C\n0.054078 0.670700 0.540895 C\n0.273891 0.037650 0.735505 C\n0.088068 0.702790 0.389811 C\n0.911933 0.202790 0.610188 C\n0.958239 0.744946 0.234721 C\n0.041761 0.244946 0.765279 C\n0.726110 0.537650 0.264495 C\n0.395417 0.651642 0.533189 C\n0.945923 0.170700 0.459105 C\n0.735220 0.208757 0.605927 C\n0.215145 0.187484 0.813300 C\n0.689179 0.288092 0.736763 C\n0.310822 0.788092 0.263237 C\n0.809818 0.363393 0.863089 C\n0.190183 0.863393 0.136910 C\n0.988679 0.341572 0.883049 C\n0.011321 0.841572 0.116951 C\n0.111053 0.404746 0.024947 C\n0.888948 0.904746 0.975053 C\n0.283027 0.366572 0.057800 C\n0.716974 0.866572 0.942200 C\n0.332349 0.254072 0.954508 C\n0.667651 0.754072 0.045492 C\n0.887345 0.712799 0.573283 C\n0.784856 0.687484 0.186700 C\n0.264781 0.708757 0.394073 C\n0.112655 0.212799 0.426717 C\n",
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{
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"updated_at": "2022-09-04T14:37:04.744856Z",
"structure_string": "Fe4 H4 O8\n1.0\n-4.954550 4.954550 1.438394\n4.954550 -4.954550 1.438394\n4.954550 4.954550 -1.438394\nFe H O\n4 4 8\ndirect\n0.355592 0.845280 0.200826 Fe\n0.644456 0.154768 0.799174 Fe\n0.154718 0.355544 0.510312 Fe\n0.845230 0.644405 0.489687 Fe\n0.078657 0.859743 0.938159 H\n0.921584 0.140498 0.061841 H\n0.140257 0.078415 0.218914 H\n-0.140498 -0.078656 0.781086 H\n0.154538 0.796162 0.950611 O\n0.845548 0.203925 0.049389 O\n0.203838 0.154451 0.358377 O\n0.796072 0.845460 0.641623 O\n0.538352 0.838715 0.377104 O\n0.461613 0.161251 0.622896 O\n0.161283 0.538387 0.699638 O\n0.838748 0.461645 0.300362 O\n",
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{
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"created_at": "2022-09-04T14:35:56.273561Z",
"updated_at": "2022-09-04T14:35:56.273580Z",
"structure_string": "Mg4 Cu4 P4 H24 O30\n1.0\n10.968015 2.536779 -1.954615\n-10.968015 2.536779 1.954615\n-0.070656 0.000000 10.481758\nMg Cu P H O\n4 4 4 24 30\ndirect\n0.962330 0.723827 0.965494 Mg\n0.723827 0.962330 0.534506 Mg\n0.037670 0.276173 0.034506 Mg\n0.276173 0.037671 0.465494 Mg\n0.102109 0.609449 0.867425 Cu\n0.609448 0.102109 0.632575 Cu\n0.897891 0.390552 0.132575 Cu\n0.390552 0.897891 0.367425 Cu\n0.827358 0.519335 0.273675 P\n0.519335 0.827358 0.226325 P\n0.172642 0.480666 0.726325 P\n0.480666 0.172643 0.773675 P\n0.536745 0.573787 0.641282 H\n0.767098 0.841510 0.232042 H\n0.841510 0.767098 0.267958 H\n0.232903 0.158490 0.767958 H\n0.206110 0.219773 0.432867 H\n0.219773 0.206110 0.067133 H\n0.793890 0.780228 0.567133 H\n0.780228 0.793890 0.932867 H\n0.463255 0.426214 0.358718 H\n0.426214 0.463256 0.141282 H\n0.573787 0.536745 0.858718 H\n0.158490 0.232903 0.732042 H\n0.836331 0.026395 0.830125 H\n0.973605 0.163670 0.330125 H\n0.163670 0.973605 0.169875 H\n0.786257 0.575677 0.587498 H\n0.575677 0.786257 0.912502 H\n0.213743 0.424324 0.412502 H\n0.424324 0.213743 0.087498 H\n0.130988 0.669521 0.573011 H\n0.026395 0.836331 0.669875 H\n0.669520 0.130988 0.926990 H\n0.869013 0.330480 0.426990 H\n0.330480 0.869013 0.073011 H\n0.843245 0.269880 0.976539 O\n0.156756 0.730120 0.023461 O\n0.269880 0.843245 0.523461 O\n0.730120 0.156756 0.476539 O\n0.223217 0.048733 0.078628 O\n0.253052 0.315889 0.088619 O\n0.776784 0.951268 0.921372 O\n0.951268 0.776784 0.578628 O\n0.746948 0.684112 0.911381 O\n0.684112 0.746948 0.588619 O\n0.275046 0.585842 0.141194 O\n0.315889 0.253052 0.411381 O\n0.048732 0.223217 0.421372 O\n0.585842 0.275046 0.358806 O\n-0.010555 0.216709 0.688091 O\n0.414159 0.724955 0.641194 O\n0.783292 0.010555 0.188091 O\n0.010555 0.783292 0.311910 O\n0.216708 -0.010555 0.811909 O\n0.563021 0.009160 0.211264 O\n0.009160 0.563021 0.288736 O\n0.436979 0.990840 0.788736 O\n0.990840 0.436980 0.711264 O\n0.470910 0.740701 0.371333 O\n0.740701 0.470910 0.128667 O\n0.529090 0.259300 0.628667 O\n0.259300 0.529091 0.871333 O\n0.306718 0.306718 0.750000 O\n0.724955 0.414159 0.858806 O\n0.693283 0.693283 0.250000 O\n",
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"formula_full": "Mg4 Cu4 P4 H24 O30",
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{
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"created_at": "2022-09-04T14:38:07.415572Z",
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"structure_string": "Li3 Fe3 Cu1 O8\n1.0\n5.677568 0.000848 0.000031\n-0.000932 5.765346 0.024745\n-2.838169 -2.813131 4.032769\nLi Fe Cu O\n3 3 1 8\ndirect\n0.001038 0.501933 0.002063 Li\n0.499778 0.501915 0.500708 Li\n0.000947 0.501914 0.500721 Li\n0.503128 0.000561 0.006261 Fe\n-0.005618 0.000604 0.497502 Fe\n0.503118 0.000605 0.497499 Fe\n-0.000643 -0.001958 -0.001282 Cu\n0.260867 0.782585 0.521745 O\n0.753384 0.778801 0.506771 O\n0.272071 0.778773 0.025462 O\n0.743997 0.231922 0.487980 O\n0.753426 0.778807 0.025455 O\n0.244613 0.214531 0.489225 O\n0.725298 0.214523 0.969937 O\n0.244600 0.214496 0.969953 O\n",
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{
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"created_at": "2022-09-04T14:36:42.852061Z",
"updated_at": "2022-09-04T14:36:42.852078Z",
"structure_string": "Mn4 H4 O8\n1.0\n2.932468 0.000000 0.000000\n-0.000000 4.576425 0.000000\n0.000000 0.000000 10.523034\nMn H O\n4 4 8\ndirect\n0.250000 0.554298 0.639951 Mn\n0.250000 0.945701 0.139951 Mn\n0.750000 0.445701 0.360049 Mn\n0.750000 0.054298 0.860049 Mn\n0.250000 0.902139 0.397703 H\n0.250000 0.597860 0.897703 H\n0.750000 0.097860 0.602297 H\n0.750000 0.402139 0.102297 H\n0.250000 0.198976 0.308849 O\n0.250000 0.301024 0.808849 O\n0.750000 0.801023 0.691150 O\n0.750000 0.698975 0.191151 O\n0.250000 0.695829 0.433626 O\n0.250000 0.804170 0.933626 O\n0.750000 0.304170 0.566374 O\n0.750000 0.195829 0.066374 O\n",
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"volume": 141.22142994686422,
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"formula_full": "Mn4 H4 O8",
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{
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"created_at": "2022-09-04T14:37:13.923345Z",
"updated_at": "2022-09-04T14:37:13.923367Z",
"structure_string": "Cr1 N1\n1.0\n0.000000 0.000000 -2.922567\n-1.461268 2.066558 -1.461283\n1.461268 2.066558 -1.461283\nCr N\n1 1\ndirect\n0.750001 -0.000000 -0.000000 Cr\n0.249999 0.500001 0.500001 N\n",
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{
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"created_at": "2022-09-04T14:37:35.216047Z",
"updated_at": "2022-09-04T14:37:35.216076Z",
"structure_string": "Cr1 N1\n1.0\n2.530998 -0.000000 1.461273\n0.843666 2.386248 1.461273\n-0.000000 -0.000000 2.922544\nCr N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500001 0.500000 0.499998 N\n",
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{
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"structure_string": "Cr1 N1\n1.0\n2.530998 -0.000000 1.461273\n0.843666 2.386248 1.461273\n-0.000000 -0.000000 2.922544\nCr N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500001 0.500000 0.499998 N\n",
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},
{
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"created_at": "2022-09-04T14:38:07.928839Z",
"updated_at": "2022-09-04T14:38:07.928856Z",
"structure_string": "Li4 Ti2 Ni4 O10\n1.0\n4.360422 -2.548406 0.008766\n1.488072 -0.848502 4.790685\n-1.503145 -7.575719 0.032272\nLi Ti Ni O\n4 2 4 10\ndirect\n0.199513 0.999984 0.600975 Li\n0.301003 0.500004 0.397997 Li\n0.800652 0.000003 0.398688 Li\n0.495684 0.500008 0.008620 Li\n0.394885 -0.000001 0.210238 Ti\n0.696222 0.499990 0.607577 Ti\n0.604960 0.000005 0.790071 Ni\n0.897710 0.500002 0.204578 Ni\n0.102565 0.500002 0.794858 Ni\n0.000356 1.000000 0.999286 Ni\n0.936514 0.735854 0.601365 O\n0.053711 0.249287 0.398943 O\n0.361258 0.743681 0.789940 O\n0.462119 0.264150 0.601364 O\n0.161900 0.766381 0.197529 O\n0.249283 0.243363 0.005788 O\n0.848809 0.256310 0.789937 O\n0.640566 0.233630 0.197528 O\n0.547344 0.750720 0.398941 O\n0.744925 0.756639 0.005788 O\n",
"nsites": 20,
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"formula_full": "Li4 Ti2 Ni4 O10",
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{
"id": "jvasp-103965",
"created_at": "2022-09-04T14:37:02.859090Z",
"updated_at": "2022-09-04T14:37:02.859105Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.787436 0.011864 0.565973\n1.679253 4.749259 0.982085\n-0.001351 -0.186876 7.829217\nCd H C O\n1 6 5 4\ndirect\n0.843454 0.324149 0.222967 Cd\n0.728624 0.528040 0.628666 H\n0.095856 0.557992 0.724015 H\n0.424842 0.052380 0.587966 H\n0.125534 0.085738 0.861514 H\n0.785075 0.092036 0.683164 H\n0.363664 0.716068 0.891490 H\n0.105206 0.691361 0.452141 C\n0.886184 0.669959 0.630016 C\n0.625470 0.951084 0.685524 C\n0.401644 0.921392 0.865100 C\n0.578143 0.959494 0.015202 C\n0.260936 0.459317 0.384491 O\n0.143463 0.921634 0.384292 O\n0.486320 0.215988 0.049565 O\n0.811869 0.757074 0.097927 O\n",
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"elements": [
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"density": 2.852096703794176,
"density_atomic": 0.11331983823703654,
"volume": 141.19328309075092,
"volume_molar": 5.314286407118936,
"formula_full": "Cd1 H6 C5 O4",
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"formula_anonymous": "AB4C5D6",
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"spacegroup": 1
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{
"id": "jvasp-62827",
"created_at": "2022-09-04T14:35:42.835573Z",
"updated_at": "2022-09-04T14:35:42.835609Z",
"structure_string": "Mg2 B4 H16\n1.0\n0.000000 5.334863 -0.000317\n4.306030 0.000000 0.000000\n0.000000 -0.000563 -8.451117\nMg B H\n2 4 16\ndirect\n0.716304 0.000000 0.995663 Mg\n0.283694 0.000000 0.495661 Mg\n0.055302 0.500000 0.523075 B\n0.944698 0.500000 0.023077 B\n0.472880 0.000000 0.753797 B\n0.527118 0.000000 0.253795 B\n0.475449 0.759588 0.323808 H\n0.524552 0.240413 0.823809 H\n0.524552 0.759587 0.823809 H\n0.475449 0.240412 0.323808 H\n0.244895 0.000000 0.736605 H\n0.755103 0.000000 0.236604 H\n0.404421 0.000000 0.129997 H\n0.996599 0.278165 0.936751 H\n0.003402 0.721836 0.436747 H\n0.932974 0.500000 0.643012 H\n0.996599 0.721835 0.936751 H\n0.003402 0.278164 0.436747 H\n0.718114 0.500000 0.055960 H\n0.281887 0.500000 0.555958 H\n0.595573 0.000000 0.629999 H\n0.067029 0.500000 0.143014 H\n",
"nsites": 22,
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"elements": [
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],
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"density": 0.9235962588703566,
"density_atomic": 0.11332043747816622,
"volume": 194.13973762887036,
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"formula_anonymous": "AB2C8",
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"spacegroup": 26
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{
"id": "jvasp-92252",
"created_at": "2022-09-04T14:35:59.678227Z",
"updated_at": "2022-09-04T14:35:59.678256Z",
"structure_string": "Li3 Mn1 O2 F2\n1.0\n-0.000003 1.988879 1.988880\n-4.397091 0.029130 -4.006885\n-4.397091 -4.006883 0.029130\nLi Mn O F\n3 1 2 2\ndirect\n0.000132 0.500598 0.000537 Li\n0.000149 0.500564 0.500564 Li\n0.000131 0.000537 0.500598 Li\n0.000274 0.000639 0.000644 Mn\n0.500338 0.772490 0.228847 O\n0.500337 0.228848 0.772489 O\n0.525904 0.263463 0.263463 F\n0.474674 0.737846 0.737846 F\n",
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"chemical_system": "F-Li-Mn-O",
"density": 3.428629825543681,
"density_atomic": 0.11332692529457322,
"volume": 70.59222668580675,
"volume_molar": 5.313954070796956,
"formula_full": "Li3 Mn1 O2 F2",
"formula_reduced": "Li3Mn(OF)2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.2606481007974135,
"spacegroup": 65
}
]
}