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{
"id": "jvasp-119136",
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"structure_string": "Ti2 Al2 Cr1 Cu1 S8\n1.0\n6.061794 0.000416 3.492797\n-4.058256 5.920420 0.000000\n-0.000000 0.000000 6.985593\nTi Al Cr Cu S\n2 2 1 1 8\ndirect\n0.024464 0.006740 0.464397 Ti\n0.024464 0.006740 0.011138 Ti\n0.237243 0.608703 0.631378 Al\n0.494979 0.497241 0.002511 Al\n0.474701 0.002863 0.012650 Cr\n0.749703 0.376445 0.375149 Cu\n0.006648 0.754093 0.246676 S\n0.013373 0.249507 0.243314 S\n0.498071 0.252516 0.768812 S\n0.498071 0.252516 0.233116 S\n0.973972 0.221735 0.763014 S\n0.987270 0.756085 0.756365 S\n0.508518 0.757410 0.229417 S\n0.508518 0.757410 0.762065 S\n",
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{
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"structure_string": "Li4 Fe2 Sn2 P4 O16\n1.0\n0.000000 4.818152 0.405264\n5.887774 0.000000 0.000000\n0.000000 -1.038612 -12.029908\nLi Fe Sn P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n-0.052799 0.750000 0.313138 Fe\n0.052799 0.250000 0.686862 Fe\n0.440885 0.250000 0.216355 Sn\n0.559115 0.750000 0.783646 Sn\n0.406533 0.250000 0.898551 P\n0.942417 0.750000 0.579987 P\n0.057583 0.250000 0.420014 P\n0.593467 0.750000 0.101450 P\n0.272856 0.042732 0.823942 O\n0.272856 0.457267 0.823942 O\n0.833613 0.534863 0.635545 O\n0.833613 0.965136 0.635545 O\n0.263852 0.750000 0.589842 O\n0.225998 0.250000 0.542492 O\n0.774002 0.750000 0.457509 O\n0.274315 0.750000 0.082417 O\n0.166387 0.034863 0.364455 O\n0.166387 0.465137 0.364455 O\n0.727144 0.542732 0.176058 O\n0.727144 0.957267 0.176058 O\n0.725685 0.250000 0.917584 O\n0.284684 0.250000 0.008803 O\n0.736148 0.250000 0.410158 O\n0.715316 0.750000 0.991197 O\n",
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"formula_full": "Li4 Fe2 Sn2 P4 O16",
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{
"id": "jvasp-110944",
"created_at": "2022-09-04T14:38:48.275021Z",
"updated_at": "2022-09-04T14:38:48.275048Z",
"structure_string": "Ba1 Sm1 Fe1 Cu1 O5\n1.0\n3.924349 0.000000 0.000000\n0.000000 3.924349 0.000000\n-0.000000 -0.000000 7.683975\nBa Sm Fe Cu O\n1 1 1 1 5\ndirect\n0.500000 0.500000 0.727170 Ba\n0.500000 0.500000 0.203212 Sm\n0.000000 0.000000 0.448602 Fe\n0.000000 0.000000 0.993677 Cu\n0.500000 0.000000 0.398359 O\n-0.000000 0.500000 0.398359 O\n0.500000 0.000000 0.015112 O\n-0.000000 0.500000 0.015112 O\n0.000000 0.000000 0.688393 O\n",
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],
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"density_atomic": 0.07605387036016185,
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{
"id": "jvasp-116763",
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"updated_at": "2022-09-04T14:38:45.445323Z",
"structure_string": "Sr4 La2 Mn2 Co2 O14\n1.0\n5.423343 -0.002845 0.000209\n0.004811 10.011457 2.706499\n-0.000168 0.002919 5.423418\nSr La Mn Co O\n4 2 2 2 14\ndirect\n0.000036 0.002204 0.498810 Sr\n0.500068 0.002204 0.998915 Sr\n0.000040 0.363329 0.318211 Sr\n0.500036 0.363328 0.818415 Sr\n0.499962 0.637028 0.182023 La\n0.999610 0.637028 0.681235 La\n0.500039 0.192377 0.403831 Mn\n0.000064 0.192377 0.903735 Mn\n0.000001 0.810820 0.094537 Co\n0.499939 0.810820 0.594682 Co\n0.250066 0.193754 0.153077 O\n0.750065 0.193957 0.652978 O\n0.249964 0.799131 0.850447 O\n0.749958 0.799720 0.350154 O\n0.249917 0.799564 0.350287 O\n0.749921 0.799281 0.850432 O\n0.500165 0.609685 0.694674 O\n0.499919 0.002385 0.499257 O\n0.000017 0.395612 0.802322 O\n0.500067 0.395612 0.302022 O\n0.750063 0.193699 0.153108 O\n0.999806 0.609684 0.195663 O\n0.000205 0.002385 0.998248 O\n0.250062 0.194017 0.652948 O\n",
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{
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"created_at": "2022-09-04T14:38:41.646876Z",
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"structure_string": "V2 Fe2 Pb1 O8 F2\n1.0\n5.061869 0.031769 1.841515\n1.559366 4.815798 1.841515\n-0.153261 -0.112206 7.778642\nV Fe Pb O F\n2 2 1 8 2\ndirect\n0.559879 0.559878 0.250672 V\n0.440123 0.440122 0.749328 V\n0.500000 -0.000000 0.500000 Fe\n0.000001 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Pb\n0.670409 0.670408 0.405128 O\n0.329592 0.329592 0.594872 O\n0.302058 0.302057 0.965881 O\n0.697943 0.697943 0.034119 O\n0.682979 0.198124 0.281007 O\n0.317023 0.801876 0.718993 O\n0.801877 0.317021 0.718993 O\n0.198124 0.682978 0.281007 O\n0.832311 0.832311 0.591619 F\n0.167690 0.167689 0.408381 F\n",
"nsites": 15,
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"density_atomic": 0.07840757133568696,
"volume": 191.3080553889417,
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"formula_full": "V2 Fe2 Pb1 O8 F2",
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},
{
"id": "jvasp-113119",
"created_at": "2022-09-04T14:38:46.471877Z",
"updated_at": "2022-09-04T14:38:46.471913Z",
"structure_string": "Ba1 Sr1 Er1 Cu3 O7\n1.0\n3.754066 -0.000000 0.000000\n0.000000 3.897642 0.000000\n-0.000000 0.000000 11.545735\nBa Sr Er Cu O\n1 1 1 3 7\ndirect\n0.500000 0.500000 0.180308 Ba\n0.500000 0.500000 0.817979 Sr\n0.500000 0.500000 0.503892 Er\n0.000000 0.000000 0.356703 Cu\n0.000000 0.000000 0.651374 Cu\n0.000000 0.000000 0.995068 Cu\n0.000000 0.000000 0.157806 O\n0.000000 0.000000 0.833194 O\n0.500000 0.000000 0.384498 O\n0.500000 0.000000 0.622827 O\n-0.000000 0.500000 0.381510 O\n-0.000000 0.500000 0.628467 O\n-0.000000 0.500000 0.986370 O\n",
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],
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"volume": 168.93725585523933,
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"formula_full": "Ba1 Sr1 Er1 Cu3 O7",
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{
"id": "jvasp-26005",
"created_at": "2022-09-04T14:38:35.427338Z",
"updated_at": "2022-09-04T14:38:35.427360Z",
"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n6.479960 0.002749 -0.679921\n-0.755280 6.435795 -0.679921\n0.002444 0.002749 6.515533\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.806825 0.588755 0.949130 H\n0.411245 0.050870 0.193175 H\n0.050869 0.193174 0.411245 H\n0.193174 0.411245 0.050870 H\n0.675866 0.190629 0.819328 H\n0.190628 0.819328 0.675866 H\n0.819328 0.675866 0.190629 H\n0.324133 0.809371 0.180672 H\n0.809371 0.180672 0.324134 H\n0.180671 0.324134 0.809371 H\n0.588754 0.949130 0.806825 H\n0.949130 0.806825 0.588755 H\n0.694982 0.059391 0.878451 O\n0.878451 0.694982 0.059390 O\n0.305018 0.940609 0.121549 O\n0.940609 0.121549 0.305018 O\n0.121548 0.305018 0.940609 O\n0.059390 0.878451 0.694982 O\n0.656424 0.431075 0.741137 F\n0.431075 0.741137 0.656424 F\n0.741137 0.656424 0.431075 F\n0.343575 0.568924 0.258863 F\n0.568924 0.258863 0.343575 F\n0.258862 0.343575 0.568924 F\n",
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"density_atomic": 0.09567281536732383,
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"formula_full": "Ti1 Mn1 H12 O6 F6",
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{
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"created_at": "2022-09-04T14:38:35.516422Z",
"updated_at": "2022-09-04T14:38:35.516439Z",
"structure_string": "Na4 Fe2 As2 C2 O14\n1.0\n0.000000 5.252936 -0.032520\n6.770586 0.000000 0.000000\n0.000000 -0.074676 -9.018140\nNa Fe As C O\n4 2 2 2 14\ndirect\n0.771793 0.497818 0.216392 Na\n0.771793 0.002182 0.216392 Na\n0.228207 0.502182 0.783608 Na\n0.228207 0.997819 0.783608 Na\n0.215107 0.250000 0.352721 Fe\n0.784893 0.750000 0.647279 Fe\n0.290868 0.750000 0.422891 As\n0.709132 0.250000 0.577109 As\n0.282627 0.250000 0.072599 C\n0.717373 0.750000 0.927401 C\n0.536981 0.750000 0.825070 O\n0.798323 0.045343 0.674837 O\n0.798323 0.454658 0.674837 O\n0.157138 0.750000 0.597168 O\n0.379580 0.250000 0.551559 O\n0.620420 0.750000 0.448441 O\n0.053030 0.250000 0.127167 O\n0.201677 0.545343 0.325163 O\n0.201677 0.954658 0.325163 O\n0.463019 0.250000 0.174930 O\n0.946970 0.750000 0.872833 O\n0.667832 0.750000 0.063853 O\n0.842862 0.250000 0.402832 O\n0.332168 0.250000 0.936147 O\n",
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"density": 3.1140166811806873,
"density_atomic": 0.0748244678922645,
"volume": 320.7506939381946,
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"formula_full": "Na4 Fe2 As2 C2 O14",
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{
"id": "jvasp-112707",
"created_at": "2022-09-04T14:38:42.438900Z",
"updated_at": "2022-09-04T14:38:42.438931Z",
"structure_string": "Ba6 Bi2 Ru2 Ir2 O18\n1.0\n5.971137 0.003761 0.120662\n-2.966902 5.181890 0.120662\n-0.034362 -0.059312 14.895155\nBa Bi Ru Ir O\n6 2 2 2 18\ndirect\n0.340109 0.673799 0.405803 Ba\n0.325729 0.656831 0.096403 Ba\n0.656832 0.325728 0.596403 Ba\n0.673799 0.340108 0.905803 Ba\n0.994255 0.006292 0.249945 Ba\n0.006293 0.994255 0.749945 Ba\n0.998617 0.999405 0.500661 Bi\n0.999406 0.998615 0.000661 Bi\n0.681453 0.350966 0.335153 Ru\n0.350967 0.681453 0.835153 Ru\n0.649405 0.319218 0.166281 Ir\n0.319218 0.649404 0.666281 Ir\n0.504165 0.026740 0.262792 O\n0.974912 0.497501 0.239977 O\n0.494756 0.508687 0.751445 O\n0.508687 0.494755 0.251445 O\n0.213083 0.866212 0.902987 O\n0.132192 0.787653 0.593966 O\n0.787653 0.132191 0.093966 O\n0.866212 0.213082 0.402987 O\n0.597949 0.786585 0.570430 O\n0.134564 0.318836 0.601044 O\n0.318836 0.134563 0.101044 O\n0.861937 0.677305 0.397033 O\n0.216890 0.403964 0.926075 O\n0.026741 0.504165 0.762792 O\n0.786586 0.597948 0.070430 O\n0.403964 0.216890 0.426075 O\n0.677306 0.861937 0.897033 O\n0.497502 0.974911 0.739977 O\n",
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"formula_full": "Ba6 Bi2 Ru2 Ir2 O18",
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{
"id": "jvasp-113078",
"created_at": "2022-09-04T14:38:46.971963Z",
"updated_at": "2022-09-04T14:38:46.971989Z",
"structure_string": "Na3 Ho1 Ti2 Nb2 O12\n1.0\n5.405417 -0.006459 0.004409\n0.066785 5.555255 0.006430\n0.000833 -0.006279 7.733652\nNa Ho Ti Nb O\n3 1 2 2 12\ndirect\n0.496218 0.533167 0.748638 Na\n-0.003551 0.010779 0.751684 Na\n0.511741 0.458151 0.250355 Na\n0.989958 0.933311 0.250412 Ho\n0.490212 0.984883 0.006489 Ti\n0.006724 0.478631 0.495966 Ti\n0.493952 0.994211 0.509795 Nb\n0.005710 0.478641 0.989966 Nb\n0.717635 0.727049 0.444405 O\n0.805403 0.202254 0.053113 O\n0.713661 0.729204 0.054985 O\n0.808593 0.207056 0.447179 O\n0.299060 0.309436 0.539714 O\n0.919034 0.492818 0.745797 O\n0.081195 0.529489 0.252222 O\n0.398882 0.035346 0.247050 O\n0.193808 0.807833 0.523689 O\n0.568122 0.977352 0.753984 O\n0.198532 0.808589 0.977436 O\n0.305119 0.301785 0.957119 O\n",
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{
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"created_at": "2022-09-04T14:38:35.315438Z",
"updated_at": "2022-09-04T14:38:35.315467Z",
"structure_string": "Li4 V3 Cr3 W2 O16\n1.0\n5.861128 -0.001352 0.000286\n-2.929384 5.073737 0.017154\n-0.000131 0.017556 9.589778\nLi V Cr W O\n4 3 3 2 16\ndirect\n0.331564 0.663152 0.096264 Li\n0.001754 0.003533 0.007327 Li\n0.993778 0.987590 0.506856 Li\n0.664097 0.328212 0.599927 Li\n0.174387 0.348788 0.782016 V\n0.344310 0.165735 0.285780 V\n0.821410 0.165740 0.285778 V\n0.661863 0.832220 0.785667 Cr\n0.830869 0.661751 0.286609 Cr\n0.170339 0.832223 0.785670 Cr\n0.327321 0.654671 0.514726 W\n0.667290 0.334608 0.010213 W\n0.832324 0.664675 0.906909 O\n0.339874 0.173164 0.905550 O\n0.667099 0.334226 0.397688 O\n0.960253 0.483167 0.156595 O\n0.522894 0.483172 0.156601 O\n0.165725 0.331480 0.406088 O\n0.493868 0.525549 0.654969 O\n0.479873 0.959754 0.660006 O\n0.655737 0.828275 0.405271 O\n0.001761 0.003529 0.193027 O\n0.001158 0.002320 0.690346 O\n0.336148 0.672329 0.895794 O\n0.516591 0.033195 0.150682 O\n0.172515 0.828267 0.405273 O\n0.031657 0.525543 0.654978 O\n0.833266 0.173157 0.905550 O\n",
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"created_at": "2022-09-04T14:38:35.308691Z",
"updated_at": "2022-09-04T14:38:35.308717Z",
"structure_string": "Li4 Mn3 V2 Ni3 O16\n1.0\n5.723643 -0.000170 0.000611\n-2.861567 5.009440 0.025663\n-0.000935 -0.175359 9.316673\nLi Mn V Ni O\n4 3 2 3 16\ndirect\n0.335942 0.671901 0.100419 Li\n0.002021 0.004084 0.008792 Li\n0.997678 0.995382 0.501802 Li\n0.667933 0.335885 0.601489 Li\n0.165788 0.824841 0.783628 Mn\n0.659027 0.824838 0.783624 Mn\n0.824642 0.649298 0.280632 Mn\n0.329570 0.659166 0.500520 V\n0.654949 0.309934 0.010232 V\n0.829833 0.170059 0.287388 Ni\n0.169589 0.339202 0.785874 Ni\n0.340208 0.170060 0.287391 Ni\n0.835931 0.671897 0.898820 O\n0.340535 0.165660 0.907260 O\n0.670721 0.341470 0.393399 O\n0.965240 0.494972 0.154448 O\n0.529720 0.494981 0.154452 O\n0.170755 0.341529 0.417810 O\n0.491203 0.533148 0.659404 O\n0.482348 0.964713 0.665379 O\n0.654368 0.815962 0.407343 O\n0.994889 0.989785 0.197751 O\n0.995022 0.990055 0.691257 O\n0.340320 0.680675 0.891757 O\n0.522860 0.045735 0.147275 O\n0.161573 0.815958 0.407342 O\n0.041926 0.533147 0.659406 O\n0.825099 0.165658 0.907257 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O-V",
"density": 4.5159186207252695,
"density_atomic": 0.10480945239303312,
"volume": 267.1514769011541,
"volume_molar": 5.745799279073711,
"formula_full": "Li4 Mn3 V2 Ni3 O16",
"formula_reduced": "Li4Mn3V2Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.951830475862069,
"spacegroup": 8
}
]
}