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{
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{
"id": "mp-1031901",
"created_at": "2022-09-04T14:45:29.556751Z",
"structure_string": "Ca1 Mg6 Cr1 O8\n1.0\n8.616216 0.000000 0.000000\n0.000000 4.424149 0.000000\n0.000000 0.000000 4.424149\nCa Mg Cr O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256612 0.000000 0.500000 Mg\n0.743388 0.000000 0.500000 Mg\n0.256612 0.500000 0.000000 Mg\n0.743388 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Cr\n0.262843 0.000000 0.000000 O\n0.737157 0.000000 0.000000 O\n0.250493 0.500000 0.500000 O\n0.749507 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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"volume": 168.64600891650062,
"volume_molar": 6.347562526921136,
"formula_full": "Ca1 Mg6 Cr1 O8",
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"updated_at": "2021-11-28T01:37:07.375000Z",
"spacegroup": 123
},
{
"id": "mp-776416",
"created_at": "2022-09-04T14:45:29.564195Z",
"structure_string": "Li4 Mn2 Co3 Ni3 O16\n1.0\n5.694202 0.021021 -0.038740\n-2.828979 4.902658 -0.000232\n-0.061891 -0.036345 9.136767\nLi Mn Co Ni O\n4 2 3 3 16\ndirect\n0.325236 0.662490 0.895820 Li\n0.001637 0.000453 0.995886 Li\n0.006132 0.003186 0.496794 Li\n0.670020 0.334892 0.394877 Li\n0.335709 0.667758 0.488874 Mn\n0.660463 0.329987 0.990740 Mn\n0.170044 0.830274 0.214086 Co\n0.170113 0.339796 0.214153 Co\n0.342460 0.171255 0.715158 Co\n0.660888 0.830551 0.213820 Ni\n0.828828 0.659891 0.713596 Ni\n0.828603 0.168823 0.713596 Ni\n0.174538 0.835822 0.596422 O\n0.042803 0.521579 0.338211 O\n0.329909 0.664893 0.112257 O\n0.003333 0.001802 0.304873 O\n0.005679 0.002957 0.803386 O\n0.174931 0.339491 0.596364 O\n0.479078 0.958796 0.339815 O\n0.479461 0.520745 0.339869 O\n0.333986 0.166990 0.100328 O\n0.673576 0.837036 0.593637 O\n0.512498 0.474617 0.843183 O\n0.512214 0.037593 0.843333 O\n0.658476 0.329237 0.612902 O\n0.833940 0.669173 0.096214 O\n0.951335 0.475470 0.843431 O\n0.834110 0.164744 0.096218 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
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],
"chemical_system": "Co-Li-Mn-Ni-O",
"density": 4.849874986528743,
"density_atomic": 0.10954780705817166,
"volume": 255.5961707670839,
"volume_molar": 5.497271850272773,
"formula_full": "Li4 Mn2 Co3 Ni3 O16",
"formula_reduced": "Li4Mn2Co3Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -185.45424936,
"energy_per_atom": -6.6233660485714285,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:37:05.729000Z",
"spacegroup": 8
},
{
"id": "mp-1213708",
"created_at": "2022-09-04T14:45:29.567151Z",
"structure_string": "Cs2 Li4 U1 O6\n1.0\n0.000000 0.000000 -5.882137\n-3.128400 -5.418548 0.000000\n-3.128400 5.418548 0.000000\nCs Li U O\n2 4 1 6\ndirect\n0.566156 0.666667 0.333333 Cs\n0.433844 0.333333 0.666667 Cs\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 U\n0.804109 0.161317 0.322634 O\n0.195891 0.838683 0.677366 O\n0.804109 0.161317 0.838683 O\n0.195891 0.838683 0.161317 O\n0.804109 0.677366 0.838683 O\n0.195891 0.322634 0.161317 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Cs",
"Li",
"U",
"O"
],
"chemical_system": "Cs-Li-O-U",
"density": 5.22590905034036,
"density_atomic": 0.06518880488673016,
"volume": 199.42074444512912,
"volume_molar": 9.237998411635044,
"formula_full": "Cs2 Li4 U1 O6",
"formula_reduced": "Cs2Li4UO6",
"formula_anonymous": "AB2C4D6",
"energy": -82.17128269,
"energy_per_atom": -6.320867899230769,
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"updated_at": "2021-11-28T01:37:03.885000Z",
"spacegroup": 164
},
{
"id": "mp-766092",
"created_at": "2022-09-04T14:45:29.657301Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n5.166984 0.000000 0.000000\n-2.380778 6.958157 0.000000\n-1.284901 -3.122746 9.871418\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.048843 0.128378 0.305183 Li\n0.951157 0.871622 0.694817 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.506097 0.067135 0.822700 P\n0.995727 0.560297 0.319058 P\n0.004273 0.439703 0.680942 P\n0.493903 0.932865 0.177300 P\n0.718166 0.957822 0.835801 O\n0.190557 0.441346 0.342177 O\n0.636038 0.291357 0.892498 O\n0.356817 0.006425 0.671460 O\n0.141062 0.787533 0.392355 O\n0.866298 0.510182 0.170584 O\n0.250601 0.971607 0.885511 O\n0.740981 0.478323 0.386778 O\n0.259019 0.521677 0.613222 O\n0.749399 0.028393 0.114489 O\n0.133702 0.489818 0.829416 O\n0.858938 0.212467 0.607645 O\n0.643183 0.993575 0.328540 O\n0.363962 0.708643 0.107502 O\n0.809443 0.558654 0.657823 O\n0.281834 0.042178 0.164199 O\n0.859383 0.713695 0.972950 F\n0.344332 0.202626 0.466768 F\n0.655668 0.797374 0.533232 F\n0.140617 0.286305 0.027050 F\n",
"nsites": 30,
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"elements": [
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"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.161194113046805,
"density_atomic": 0.08452990327586359,
"volume": 354.90399062796644,
"volume_molar": 7.124272626157782,
"formula_full": "Li2 V2 Cr2 P4 O16 F4",
"formula_reduced": "LiVCrP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -231.47509429,
"energy_per_atom": -7.715836476333333,
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"energy_uncorrected": -211.23709429,
"band_gap": 0.906,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.791000Z",
"spacegroup": 2
},
{
"id": "mp-780892",
"created_at": "2022-09-04T14:45:29.577979Z",
"structure_string": "Na8 Fe4 As2 C8 O32\n1.0\n0.000000 6.983699 7.225238\n6.933166 0.000000 7.225238\n6.933166 6.983699 0.000000\nNa Fe As C O\n8 4 2 8 32\ndirect\n0.963979 0.536021 0.963979 Na\n0.536040 0.963960 0.963960 Na\n0.286040 0.713960 0.713960 Na\n0.713979 0.286021 0.713979 Na\n0.536021 0.963979 0.536021 Na\n0.963960 0.536040 0.536040 Na\n0.713960 0.286040 0.286040 Na\n0.286021 0.713979 0.286021 Na\n0.125000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.500000 0.500000 0.500000 As\n0.750000 0.750000 0.750000 As\n0.917403 0.913382 0.904955 C\n0.336618 0.332597 0.985741 C\n0.904955 0.264259 0.917403 C\n0.264259 0.904955 0.913382 C\n0.985741 0.345045 0.336618 C\n0.345045 0.985741 0.332597 C\n0.913382 0.917403 0.264259 C\n0.332597 0.336618 0.345045 C\n0.947582 0.768969 0.014073 O\n0.288372 0.583972 0.563511 O\n0.030613 0.943669 0.766242 O\n0.306331 0.219387 0.990523 O\n0.766242 0.259477 0.030613 O\n0.223399 0.479316 0.980778 O\n0.563511 0.564145 0.288372 O\n0.583972 0.288372 0.564145 O\n0.316507 0.980778 0.479316 O\n0.259477 0.766242 0.943669 O\n0.481031 0.302418 0.980624 O\n0.564145 0.563511 0.583972 O\n0.014073 0.269376 0.947582 O\n0.269376 0.014073 0.768969 O\n0.770684 0.026601 0.933493 O\n0.980778 0.316507 0.223399 O\n0.269222 0.933493 0.026601 O\n0.479316 0.223399 0.316507 O\n0.980624 0.235927 0.481031 O\n0.235927 0.980624 0.302418 O\n0.685855 0.686489 0.666028 O\n0.768969 0.947582 0.269376 O\n0.990523 0.483758 0.306331 O\n0.933493 0.269222 0.770684 O\n0.666028 0.961628 0.685855 O\n0.686489 0.685855 0.961628 O\n0.026601 0.770684 0.269222 O\n0.483758 0.990523 0.219387 O\n0.943669 0.030613 0.259477 O\n0.219387 0.306331 0.483758 O\n0.961628 0.666028 0.686489 O\n0.302418 0.481031 0.235927 O\n",
"nsites": 54,
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"elements": [
"Na",
"Fe",
"As",
"C",
"O"
],
"chemical_system": "As-C-Fe-Na-O",
"density": 2.765369694406266,
"density_atomic": 0.07717817332648759,
"volume": 699.6796849747047,
"volume_molar": 7.802906573759499,
"formula_full": "Na8 Fe4 As2 C8 O32",
"formula_reduced": "Na4Fe2As(CO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -383.00981587,
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"energy_uncorrected": -352.00181587,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:59.784000Z",
"spacegroup": 70
},
{
"id": "mp-1183581",
"created_at": "2022-09-04T14:45:29.579864Z",
"structure_string": "Ca1 Tm1 Hg2\n1.0\n0.000000 3.717871 3.717871\n3.717871 0.000000 3.717871\n3.717871 3.717871 0.000000\nCa Tm Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Tm\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 4,
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"elements": [
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"Tm",
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],
"chemical_system": "Ca-Hg-Tm",
"density": 9.858317706250835,
"density_atomic": 0.03891768916837481,
"volume": 102.78102542764715,
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"formula_full": "Ca1 Tm1 Hg2",
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"energy": -9.14928733,
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"updated_at": "2021-11-28T01:37:02.618000Z",
"spacegroup": 225
},
{
"id": "mp-1099799",
"created_at": "2022-09-04T14:45:29.582935Z",
"structure_string": "Sr16 Ca16 Ti4 Mn28 O80\n1.0\n-0.007829 -0.007498 11.043066\n11.233300 -0.006289 -0.007877\n-5.620583 15.708383 -5.527803\nSr Ca Ti Mn O\n16 16 4 28 80\ndirect\n0.309673 0.561219 0.610491 Sr\n0.806735 0.058112 0.607914 Sr\n0.806978 0.560751 0.610336 Sr\n0.197502 0.439133 0.388852 Sr\n0.199446 0.440611 0.891086 Sr\n0.697231 0.439379 0.388482 Sr\n0.698454 0.938238 0.387926 Sr\n0.698079 0.938965 0.889819 Sr\n0.058798 0.297257 0.608796 Sr\n0.059906 0.801385 0.609965 Sr\n0.558404 0.300579 0.610208 Sr\n0.557169 0.799517 0.609157 Sr\n0.446678 0.199628 0.388835 Sr\n0.446751 0.202437 0.888371 Sr\n0.948692 0.197509 0.388144 Sr\n0.946943 0.201429 0.889283 Sr\n0.305657 0.065815 0.109107 Ca\n0.305690 0.060044 0.603822 Ca\n0.310528 0.566352 0.109999 Ca\n0.805824 0.067816 0.109872 Ca\n0.803585 0.562622 0.110986 Ca\n0.198816 0.934892 0.393528 Ca\n0.195997 0.935655 0.891335 Ca\n0.695477 0.434825 0.892398 Ca\n0.055920 0.292578 0.108846 Ca\n0.059337 0.795124 0.109570 Ca\n0.555979 0.295388 0.107753 Ca\n0.551227 0.793168 0.109018 Ca\n0.447766 0.706249 0.393660 Ca\n0.442370 0.701328 0.891854 Ca\n0.951471 0.706767 0.393100 Ca\n0.950333 0.705878 0.893861 Ca\n0.008224 0.000167 0.002954 Ti\n0.006525 0.504425 0.005123 Ti\n0.502684 0.998832 0.999455 Ti\n0.754077 0.748568 0.002077 Ti\n0.006092 0.996651 0.497747 Mn\n0.003670 0.500257 0.498596 Mn\n0.503078 0.998723 0.498592 Mn\n0.506010 0.500583 0.002295 Mn\n0.504477 0.501310 0.499474 Mn\n0.255933 0.251532 0.002875 Mn\n0.254104 0.248061 0.497895 Mn\n0.255586 0.752150 0.001985 Mn\n0.255142 0.750234 0.498699 Mn\n0.756407 0.252069 0.003167 Mn\n0.754411 0.249654 0.499542 Mn\n0.754910 0.748166 0.498725 Mn\n0.108164 0.091162 0.246859 Mn\n0.112120 0.095028 0.749651 Mn\n0.109634 0.599035 0.248875 Mn\n0.111094 0.599681 0.750692 Mn\n0.607138 0.092900 0.244340 Mn\n0.606595 0.098301 0.747281 Mn\n0.608982 0.595596 0.248868 Mn\n0.614498 0.598690 0.754806 Mn\n0.357585 0.405317 0.248844 Mn\n0.364175 0.403023 0.750805 Mn\n0.356387 0.901662 0.250102 Mn\n0.361201 0.904047 0.750316 Mn\n0.860165 0.405333 0.249472 Mn\n0.861296 0.407682 0.755701 Mn\n0.860859 0.899521 0.245951 Mn\n0.866296 0.902101 0.751664 Mn\n0.127849 0.116351 0.491485 O\n0.127025 0.118514 0.990904 O\n0.120786 0.623449 0.488472 O\n0.121820 0.625380 0.990290 O\n0.623307 0.121046 0.492101 O\n0.625204 0.120326 0.994396 O\n0.621100 0.622478 0.488316 O\n0.627859 0.623415 0.988299 O\n0.134109 0.384236 0.015256 O\n0.132217 0.377108 0.506654 O\n0.137445 0.881425 0.013599 O\n0.136613 0.880568 0.507918 O\n0.640456 0.378270 0.013784 O\n0.630544 0.378300 0.505205 O\n0.639078 0.879794 0.015958 O\n0.628383 0.874328 0.503187 O\n0.371469 0.114658 0.490628 O\n0.374424 0.113455 0.991325 O\n0.375215 0.621290 0.487778 O\n0.374781 0.628188 0.993059 O\n0.877203 0.118086 0.492610 O\n0.877944 0.119903 0.993903 O\n0.875264 0.621142 0.489211 O\n0.875789 0.617818 0.987358 O\n0.383545 0.379853 0.014666 O\n0.381953 0.379414 0.506805 O\n0.387939 0.882998 0.014235 O\n0.381116 0.882432 0.507549 O\n0.885938 0.387774 0.013906 O\n0.881889 0.379888 0.506053 O\n0.890844 0.883770 0.015120 O\n0.884165 0.876516 0.504442 O\n0.081762 0.091578 0.128352 O\n0.080449 0.080964 0.633613 O\n0.074627 0.596994 0.127325 O\n0.073034 0.585077 0.634105 O\n0.577445 0.091792 0.130034 O\n0.573498 0.083335 0.631508 O\n0.581133 0.598197 0.137302 O\n0.575309 0.585210 0.633251 O\n0.437752 0.414854 0.363423 O\n0.444850 0.411797 0.864917 O\n0.439559 0.910541 0.365382 O\n0.450932 0.907480 0.875424 O\n0.938178 0.414918 0.364511 O\n0.946079 0.415535 0.872448 O\n0.947857 0.906260 0.367297 O\n0.950303 0.908494 0.874490 O\n0.334802 0.289007 0.140226 O\n0.326580 0.293980 0.635733 O\n0.329440 0.789078 0.139999 O\n0.321646 0.792822 0.628444 O\n0.838345 0.291376 0.140536 O\n0.825868 0.305469 0.640208 O\n0.832154 0.778470 0.125820 O\n0.823677 0.796988 0.630414 O\n0.188264 0.199422 0.365169 O\n0.189422 0.204733 0.862107 O\n0.198343 0.710849 0.369407 O\n0.195514 0.711760 0.861885 O\n0.686128 0.193357 0.359249 O\n0.687730 0.208096 0.860884 O\n0.693501 0.696959 0.363876 O\n0.706066 0.713267 0.875441 O\n0.424587 0.062245 0.241642 O\n0.427284 0.071260 0.743661 O\n0.429721 0.572331 0.248650 O\n0.432964 0.571094 0.758403 O\n0.924491 0.067340 0.240573 O\n0.937298 0.069643 0.750241 O\n0.924112 0.568433 0.248550 O\n0.938384 0.574502 0.759117 O\n0.179504 0.424545 0.240927 O\n0.185705 0.438379 0.751218 O\n0.178840 0.921659 0.248440 O\n0.183344 0.936418 0.759573 O\n0.674644 0.426370 0.240752 O\n0.686278 0.430708 0.758755 O\n0.673833 0.929284 0.240480 O\n0.686556 0.943842 0.751965 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.307729601256873,
"density_atomic": 0.0739307553020124,
"volume": 1947.768549255986,
"volume_molar": 8.145650258000376,
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