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{
"id": "mp-1031603",
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"structure_string": "Mg6 Nb1 V1 O8\n1.0\n8.737815 0.000000 0.000000\n0.000000 4.326261 0.000000\n0.000000 0.000000 4.326261\nMg Nb V O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255586 0.000000 0.500000 Mg\n0.744414 0.000000 0.500000 Mg\n0.255586 0.500000 0.000000 Mg\n0.744414 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 V\n0.254620 0.000000 0.000000 O\n0.745380 0.000000 0.000000 O\n0.262511 0.500000 0.500000 O\n0.737489 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"formula_full": "Ba6 Li2 Os4 O18",
"formula_reduced": "Ba3LiOs2O9",
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"energy": -220.29512062,
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"spacegroup": 194
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{
"id": "mp-1076485",
"created_at": "2022-09-04T14:44:59.099651Z",
"structure_string": "Ca7 Mg1 Mn8 O24\n1.0\n7.580262 0.000000 0.000000\n0.000000 7.580262 0.000000\n0.000000 0.000000 7.580262\nCa Mg Mn O\n7 1 8 24\ndirect\n0.500000 0.000000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Mg\n0.250500 0.749500 0.250500 Mn\n0.250500 0.749500 0.749500 Mn\n0.250500 0.250500 0.250500 Mn\n0.250500 0.250500 0.749500 Mn\n0.749500 0.749500 0.250500 Mn\n0.749500 0.749500 0.749500 Mn\n0.749500 0.250500 0.250500 Mn\n0.749500 0.250500 0.749500 Mn\n0.500000 0.747544 0.252456 O\n0.500000 0.747544 0.747544 O\n0.500000 0.252456 0.252456 O\n0.500000 0.252456 0.747544 O\n0.000000 0.749680 0.250320 O\n0.000000 0.749680 0.749680 O\n0.000000 0.250320 0.250320 O\n0.000000 0.250320 0.749680 O\n0.250320 0.000000 0.250320 O\n0.250320 0.000000 0.749680 O\n0.252456 0.500000 0.252456 O\n0.252456 0.500000 0.747544 O\n0.749680 0.000000 0.250320 O\n0.749680 0.000000 0.749680 O\n0.747544 0.500000 0.252456 O\n0.747544 0.500000 0.747544 O\n0.252456 0.747544 0.500000 O\n0.250320 0.749680 0.000000 O\n0.252456 0.252456 0.500000 O\n0.250320 0.250320 0.000000 O\n0.747544 0.747544 0.500000 O\n0.749680 0.749680 0.000000 O\n0.747544 0.252456 0.500000 O\n0.749680 0.250320 0.000000 O\n",
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"formula_full": "Ca7 Mg1 Mn8 O24",
"formula_reduced": "Ca7MgMn8O24",
"formula_anonymous": "AB7C8D24",
"energy": -301.74663543,
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"spacegroup": 221
},
{
"id": "mp-569617",
"created_at": "2022-09-04T14:44:52.976771Z",
"structure_string": "Ca3 Zn2 Cu2 P4\n1.0\n2.021081 -3.500615 0.000000\n2.021081 3.500615 0.000000\n0.000000 0.000000 14.711452\nCa Zn Cu P\n3 2 2 4\ndirect\n0.000000 0.000000 0.267992 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.732008 Ca\n0.333333 0.666667 0.561850 Zn\n0.666667 0.333333 0.438150 Zn\n0.333333 0.666667 0.135423 Cu\n0.666667 0.333333 0.864577 Cu\n0.333333 0.666667 0.865944 P\n0.666667 0.333333 0.134056 P\n0.333333 0.666667 0.389383 P\n0.666667 0.333333 0.610617 P\n",
"nsites": 11,
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"elements": [
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],
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"density": 4.004727696407096,
"density_atomic": 0.05284197991652086,
"volume": 208.16782447171113,
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"formula_full": "Ca3 Zn2 Cu2 P4",
"formula_reduced": "Ca3Zn2(CuP2)2",
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"energy": -47.07757377,
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"spacegroup": 164
},
{
"id": "mp-758359",
"created_at": "2022-09-04T14:44:50.466888Z",
"structure_string": "Li4 Cr2 Si8 O22\n1.0\n-5.313675 5.313675 3.846208\n5.313675 -5.313675 3.846208\n5.313675 5.313675 -3.846208\nLi Cr Si O\n4 2 8 22\ndirect\n0.655152 0.621338 0.276490 Li\n0.378662 0.655152 0.033815 Li\n0.621338 0.344848 0.966185 Li\n0.344848 0.378662 0.723510 Li\n0.244660 0.244660 0.000000 Cr\n0.755340 0.755340 0.000000 Cr\n0.499860 0.177804 0.285551 Si\n0.107748 0.785691 0.285551 Si\n0.177804 0.892252 0.677943 Si\n0.785691 0.500140 0.677943 Si\n0.822196 0.107748 0.322057 Si\n0.214309 0.499860 0.322057 Si\n0.892252 0.214309 0.714449 Si\n0.500140 0.822196 0.714449 Si\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.454106 0.214872 0.107947 O\n0.893075 0.653842 0.107947 O\n0.285976 0.037416 0.323393 O\n0.677465 0.410132 0.459651 O\n0.049519 0.782187 0.459651 O\n0.589868 0.049519 0.267332 O\n0.217813 0.677465 0.267332 O\n0.214872 0.106925 0.760767 O\n0.653842 0.545894 0.760767 O\n0.962584 0.285976 0.248560 O\n0.037416 0.714024 0.751440 O\n0.346158 0.454106 0.239233 O\n0.785128 0.893075 0.239233 O\n0.782187 0.322535 0.732668 O\n0.410132 0.950481 0.732668 O\n0.950481 0.217813 0.540349 O\n0.322535 0.589868 0.540349 O\n0.714024 0.962584 0.676607 O\n0.106925 0.346158 0.892053 O\n0.545894 0.785128 0.892053 O\n",
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"formula_full": "Li4 Cr2 Si8 O22",
"formula_reduced": "Li2CrSi4O11",
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"energy": -283.06484487,
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"spacegroup": 87
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{
"id": "mp-1101836",
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"structure_string": "Gd2 H4 Cl2 O4\n1.0\n3.784511 0.000000 0.000000\n0.000000 6.207823 0.000000\n0.000000 2.493088 6.331335\nGd H Cl O\n2 4 2 4\ndirect\n0.250000 0.696470 0.126449 Gd\n0.750000 0.303530 0.873551 Gd\n0.750000 0.885283 0.779475 H\n0.250000 0.114717 0.220525 H\n0.750000 0.306937 0.299794 H\n0.250000 0.693063 0.700206 H\n0.750000 0.753477 0.436320 Cl\n0.250000 0.246523 0.563680 Cl\n0.750000 0.899332 0.918082 O\n0.250000 0.100668 0.081918 O\n0.750000 0.432494 0.161231 O\n0.250000 0.567506 0.838769 O\n",
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],
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"volume": 148.74569006093398,
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"formula_full": "Gd2 H4 Cl2 O4",
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{
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"created_at": "2022-09-04T14:44:41.592632Z",
"structure_string": "Ba6 Al3 Fe6 F33\n1.0\n3.724735 -6.451431 0.000000\n3.724735 6.451431 0.000000\n0.000000 0.000000 14.536701\nBa Al Fe F\n6 3 6 33\ndirect\n0.872428 0.857480 0.666009 Ba\n0.511387 0.162632 0.797992 Ba\n0.985052 0.127572 0.999343 Ba\n0.837368 0.348755 0.464659 Ba\n0.651245 0.488613 0.131326 Ba\n0.142520 0.014948 0.332676 Ba\n0.497947 0.675977 0.874280 Al\n0.178031 0.502053 0.207613 Al\n0.324023 0.821969 0.540946 Al\n0.975942 0.660238 0.885216 Fe\n0.134332 0.434915 0.724178 Fe\n0.565085 0.699417 0.390844 Fe\n0.684296 0.024058 0.218549 Fe\n0.300583 0.865668 0.057511 Fe\n0.339762 0.315704 0.551883 Fe\n0.990399 0.746417 0.023777 F\n0.835890 0.362822 0.924176 F\n0.756017 0.009601 0.357110 F\n0.422565 0.087191 0.495233 F\n0.865751 0.906635 0.179648 F\n0.243677 0.298329 0.190770 F\n0.912809 0.335374 0.161899 F\n0.701671 0.945348 0.857437 F\n0.040884 0.134249 0.512982 F\n0.611131 0.014533 0.080682 F\n0.664626 0.577435 0.828566 F\n0.253583 0.243983 0.690443 F\n0.592638 0.672499 0.985732 F\n0.357898 0.154782 0.025177 F\n0.079862 0.407362 0.319065 F\n0.637178 0.473067 0.590842 F\n0.323225 0.779742 0.912759 F\n0.403402 0.388869 0.414015 F\n0.314873 0.742927 0.418645 F\n0.327501 0.920138 0.652399 F\n0.428054 0.685127 0.751978 F\n0.845218 0.203116 0.691843 F\n0.796884 0.642102 0.358510 F\n0.456517 0.676775 0.246092 F\n0.985467 0.596598 0.747348 F\n0.093365 0.959116 0.846315 F\n0.526933 0.164110 0.257509 F\n0.266763 0.415205 0.873698 F\n0.148442 0.733237 0.207031 F\n0.257073 0.571946 0.085312 F\n0.054652 0.756323 0.524103 F\n0.220258 0.543483 0.579425 F\n0.584795 0.851558 0.540365 F\n",
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"formula_full": "Ba6 Al3 Fe6 F33",
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{
"id": "mp-752568",
"created_at": "2022-09-04T14:44:59.044271Z",
"structure_string": "Li5 V2 Cr2 O8\n1.0\n0.000028 3.549317 -4.860717\n-6.045790 0.015229 0.011139\n3.005641 5.228841 0.091899\nLi V Cr O\n5 2 2 8\ndirect\n0.000022 0.999944 0.999962 Li\n0.499944 0.999999 0.499992 Li\n0.000086 0.000005 0.499995 Li\n0.934296 0.709155 0.131406 Li\n0.065788 0.290681 0.868428 Li\n0.499903 0.999930 0.000165 V\n0.499917 0.500129 0.000141 V\n0.000328 0.499817 0.499578 Cr\n0.500185 0.499843 0.499578 Cr\n0.252142 0.263672 0.495671 O\n0.747772 0.736597 0.504420 O\n0.248569 0.734630 0.502832 O\n0.751301 0.265383 0.497360 O\n0.269310 0.751817 0.980014 O\n0.750667 0.751821 0.980012 O\n0.249062 0.248288 0.020218 O\n0.730712 0.248288 0.020217 O\n",
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{
"id": "mp-1175152",
"created_at": "2022-09-04T14:44:53.068909Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.471723 6.339317 0.000000\n-1.471723 6.339317 0.000000\n0.000000 3.015273 11.658022\nLi Mn Co O\n7 2 3 12\ndirect\n0.672384 0.672384 0.572849 Li\n0.333500 0.333500 0.425939 Li\n0.000088 0.000088 0.262025 Li\n0.667762 0.667762 0.093072 Li\n0.333713 0.333713 0.908564 Li\n0.994461 0.994461 0.732604 Li\n0.336768 0.336768 0.663033 Li\n0.000453 0.000453 0.999374 Mn\n0.673194 0.673194 0.828178 Mn\n0.989408 0.989408 0.513711 Co\n0.657889 0.657889 0.341025 Co\n0.327451 0.327451 0.172479 Co\n0.507273 0.507273 0.372619 O\n0.170046 0.170046 0.208369 O\n0.845483 0.845483 0.046413 O\n0.504303 0.504303 0.890597 O\n0.163905 0.163905 0.729159 O\n0.842487 0.842487 0.538310 O\n0.819186 0.819186 0.799856 O\n0.504335 0.504335 0.621130 O\n0.165012 0.165012 0.450235 O\n0.830621 0.830621 0.277730 O\n0.502419 0.502419 0.105160 O\n0.157858 0.157858 0.947569 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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},
{
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{
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n10.675744 0.000828 0.000009\n0.000436 5.681318 -0.000008\n0.000005 -0.000008 5.545524\nLi Mn P O\n4 4 4 16\ndirect\n0.040153 0.371655 0.925219 Li\n0.459852 0.871640 0.425207 Li\n0.540138 0.128338 0.925204 Li\n0.959836 0.628348 0.425220 Li\n0.174946 0.922615 0.023264 Mn\n0.324785 0.423266 0.523206 Mn\n0.675218 0.576739 0.023213 Mn\n0.825157 0.077509 0.523264 Mn\n0.099667 0.146164 0.519262 P\n0.400381 0.646180 0.019245 P\n0.599613 0.353794 0.519256 P\n0.900324 0.853816 0.019262 P\n0.983595 0.315377 0.534389 O\n0.052763 0.893249 0.521344 O\n0.314539 0.704120 0.798888 O\n0.316571 0.704742 0.246640 O\n0.183385 0.204717 0.746687 O\n0.185418 0.204098 0.298861 O\n0.447225 0.393240 0.021346 O\n0.516414 0.815293 0.034388 O\n0.483568 0.184687 0.534391 O\n0.552764 0.606738 0.521345 O\n0.814576 0.795895 0.798845 O\n0.816608 0.795276 0.246702 O\n0.683423 0.295254 0.746652 O\n0.685453 0.295876 0.298893 O\n0.947225 0.106741 0.021346 O\n0.016403 0.684631 0.034385 O\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "mp-1258846",
"created_at": "2022-09-04T14:44:52.992461Z",
"structure_string": "Mn4 Zn6 Si8 O28\n1.0\n3.884761 8.351031 0.000000\n-3.884761 8.351031 0.000000\n0.000000 5.439260 8.336495\nMn Zn Si O\n4 6 8 28\ndirect\n0.789297 0.210703 0.750000 Mn\n0.210703 0.789297 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.055845 0.275247 0.105874 Zn\n0.724753 0.944155 0.394126 Zn\n0.275247 0.055845 0.605874 Zn\n0.395733 0.604267 0.750000 Zn\n0.944155 0.724753 0.894126 Zn\n0.604267 0.395733 0.250000 Zn\n0.539967 0.091153 0.703927 Si\n0.091153 0.539967 0.203927 Si\n0.514962 0.244944 0.104338 Si\n0.244944 0.514962 0.604338 Si\n0.908847 0.460033 0.796073 Si\n0.485038 0.755056 0.895662 Si\n0.755056 0.485038 0.395662 Si\n0.460033 0.908847 0.296073 Si\n0.826550 0.311657 0.324669 O\n0.965497 0.884769 0.411800 O\n0.454426 0.643932 0.087778 O\n0.884769 0.965497 0.911800 O\n0.238978 0.970942 0.322167 O\n0.061345 0.506148 0.628528 O\n0.643932 0.454426 0.587778 O\n0.029058 0.761022 0.177833 O\n0.938655 0.493852 0.371472 O\n0.620134 0.684330 0.274449 O\n0.034503 0.115231 0.588200 O\n0.761022 0.029058 0.677833 O\n0.493852 0.938655 0.871472 O\n0.311657 0.826550 0.824669 O\n0.684330 0.620134 0.774449 O\n0.970942 0.238978 0.822167 O\n0.907238 0.500024 0.939043 O\n0.379866 0.315670 0.725551 O\n0.499976 0.092762 0.560957 O\n0.315670 0.379866 0.225551 O\n0.506148 0.061345 0.128528 O\n0.115231 0.034503 0.088200 O\n0.500024 0.907238 0.439043 O\n0.545574 0.356068 0.912222 O\n0.092762 0.499976 0.060957 O\n0.356068 0.545574 0.412222 O\n0.688343 0.173450 0.175331 O\n0.173450 0.688343 0.675331 O\n",
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]
}