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{
"id": "mp-18900",
"created_at": "2022-09-04T14:42:57.920501Z",
"structure_string": "Mg2 V4 O8\n1.0\n0.000000 4.287808 4.287808\n4.287808 0.000000 4.287808\n4.287808 4.287808 0.000000\nMg V O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.625000 0.125000 0.125000 V\n0.125000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.364864 0.364864 0.364864 O\n0.344592 0.885136 0.885136 O\n0.885136 0.885136 0.344592 O\n0.885136 0.344592 0.885136 O\n0.364864 0.364864 0.905408 O\n0.364864 0.905408 0.364864 O\n0.885136 0.885136 0.885136 O\n0.905408 0.364864 0.364864 O\n",
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{
"id": "mp-759872",
"created_at": "2022-09-04T14:42:57.933779Z",
"structure_string": "Li11 Cr3 Fe3 O16\n1.0\n3.002164 5.166913 0.339804\n5.970120 0.060102 0.341148\n-0.599025 -0.343901 -10.023374\nLi Cr Fe O\n11 3 3 16\ndirect\n0.045626 0.045479 0.003434 Li\n0.636242 0.142988 0.557421 Li\n0.307020 0.297857 0.055553 Li\n0.352823 0.350622 0.796425 Li\n0.221165 0.229471 0.556185 Li\n0.147103 0.638289 0.560205 Li\n0.639256 0.642147 0.537123 Li\n0.672551 0.673100 0.289109 Li\n0.551077 0.538090 0.009493 Li\n0.798679 0.803081 0.070223 Li\n0.028626 0.028450 0.487870 Li\n0.850295 0.351431 0.780619 Cr\n0.350327 0.850351 0.781732 Cr\n0.170269 0.170397 0.283700 Cr\n0.669046 0.172941 0.286530 Fe\n0.173163 0.668190 0.286300 Fe\n0.847475 0.850423 0.788419 Fe\n0.191557 0.177076 0.885276 O\n0.488650 0.009915 0.179486 O\n0.715273 0.197500 0.892587 O\n0.989525 0.987667 0.174969 O\n0.340899 0.343123 0.409585 O\n0.010709 0.486422 0.177712 O\n0.478729 0.475322 0.181760 O\n0.855825 0.332365 0.395881 O\n0.205201 0.716575 0.890163 O\n0.504208 0.521236 0.672536 O\n0.331868 0.857215 0.396032 O\n0.987979 0.511536 0.671691 O\n0.690691 0.693731 0.893096 O\n0.503753 0.988486 0.672909 O\n0.859271 0.864013 0.398314 O\n0.002767 0.002345 0.668677 O\n",
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"elements": [
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],
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"density": 3.55918115473704,
"density_atomic": 0.10784516487652185,
"volume": 305.994246823987,
"volume_molar": 5.584061897346159,
"formula_full": "Li11 Cr3 Fe3 O16",
"formula_reduced": "Li11Cr3Fe3O16",
"formula_anonymous": "A3B3C11D16",
"energy": -221.80663284,
"energy_per_atom": -6.721413116363636,
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"updated_at": "2021-11-28T01:35:59.273000Z",
"spacegroup": 8
},
{
"id": "mp-767401",
"created_at": "2022-09-04T14:42:57.942743Z",
"structure_string": "Gd8 As4 O20\n1.0\n8.496493 0.000000 0.000000\n0.000000 8.496493 0.000000\n0.000000 0.000000 5.842416\nGd As O\n8 4 20\ndirect\n0.358026 0.348617 0.248787 Gd\n0.651383 0.358026 0.751213 Gd\n0.348617 0.641974 0.751213 Gd\n0.641974 0.651383 0.248787 Gd\n0.858026 0.848617 0.751213 Gd\n0.151383 0.858026 0.248787 Gd\n0.848617 0.141974 0.248787 Gd\n0.141974 0.151383 0.751213 Gd\n0.000000 0.500000 0.544108 As\n0.000000 0.500000 0.139700 As\n0.500000 0.000000 0.455892 As\n0.500000 0.000000 0.860300 As\n0.913562 0.305784 0.605777 O\n0.088683 0.305418 0.099058 O\n0.805418 0.411317 0.099058 O\n0.194216 0.413562 0.605777 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.805784 0.586438 0.605777 O\n0.194582 0.588683 0.099058 O\n0.911317 0.694582 0.099058 O\n0.086438 0.694216 0.605777 O\n0.413562 0.805784 0.394223 O\n0.588683 0.805418 0.900942 O\n0.305418 0.911317 0.900942 O\n0.694216 0.913562 0.394223 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.305784 0.086438 0.394223 O\n0.694582 0.088683 0.900942 O\n0.411317 0.194582 0.900942 O\n0.586438 0.194216 0.394223 O\n",
"nsites": 32,
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"elements": [
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"As",
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],
"chemical_system": "As-Gd-O",
"density": 7.392604933302996,
"density_atomic": 0.07587139922756529,
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"formula_full": "Gd8 As4 O20",
"formula_reduced": "Gd2AsO5",
"formula_anonymous": "AB2C5",
"energy": -329.51499287,
"energy_per_atom": -10.2973435271875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:00.143000Z",
"spacegroup": 85
},
{
"id": "mp-1023304",
"created_at": "2022-09-04T14:42:57.948379Z",
"structure_string": "Rb2 Mg12 Al2\n1.0\n5.135368 0.000000 0.000000\n0.000000 7.067123 0.000000\n0.000000 0.000000 12.097443\nRb Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.166060 Rb\n0.500000 0.000000 0.666060 Rb\n0.000000 0.214808 0.070271 Mg\n0.000000 0.785192 0.070271 Mg\n0.000000 0.500000 0.833612 Mg\n0.500000 0.232830 0.916683 Mg\n0.500000 0.767170 0.916683 Mg\n0.500000 0.500000 0.663768 Mg\n0.000000 0.714808 0.570271 Mg\n0.000000 0.285192 0.570271 Mg\n0.000000 0.000000 0.333612 Mg\n0.500000 0.732830 0.416683 Mg\n0.500000 0.267170 0.416683 Mg\n0.500000 0.000000 0.163768 Mg\n0.000000 0.500000 0.362653 Al\n0.000000 0.000000 0.862653 Al\n",
"nsites": 16,
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"elements": [
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"Mg",
"Al"
],
"chemical_system": "Al-Mg-Rb",
"density": 1.9537138425419593,
"density_atomic": 0.036442836914138126,
"volume": 439.04375605272224,
"volume_molar": 16.524895617178718,
"formula_full": "Rb2 Mg12 Al2",
"formula_reduced": "RbMg6Al",
"formula_anonymous": "ABC6",
"energy": -24.5167481,
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"updated_at": "2021-11-28T01:36:07.648000Z",
"spacegroup": 38
},
{
"id": "mp-1516824",
"created_at": "2022-09-04T14:42:57.950205Z",
"structure_string": "Nd1 Mn4 Co1 O12\n1.0\n0.000000 -3.656176 -3.631760\n0.000000 -3.656176 3.631760\n-7.743778 0.000000 0.000000\nNd Mn Co O\n1 4 1 12\ndirect\n0.968878 0.031122 -0.000000 Nd\n0.499763 0.998761 0.260322 Mn\n0.499763 0.998761 0.739678 Mn\n0.001239 0.500237 0.739678 Mn\n0.001239 0.500237 0.260322 Mn\n0.524580 0.475420 0.500000 Co\n0.181753 0.177952 0.253916 O\n0.822048 0.818247 0.253916 O\n0.822048 0.818247 0.746084 O\n0.181753 0.177952 0.746084 O\n0.333722 0.666278 0.327094 O\n0.693660 0.306340 0.197906 O\n0.693660 0.306340 0.802094 O\n0.333722 0.666278 0.672906 O\n0.457182 0.937784 -0.000000 O\n0.523172 0.111399 0.500000 O\n0.062216 0.542818 -0.000000 O\n0.888601 0.476828 0.500000 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Co-Mn-Nd-O",
"density": 4.9652453723883605,
"density_atomic": 0.08752767266325308,
"volume": 205.64924728721797,
"volume_molar": 6.880270635287084,
"formula_full": "Nd1 Mn4 Co1 O12",
"formula_reduced": "NdMn4CoO12",
"formula_anonymous": "ABC4D12",
"energy": -138.22915526,
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"updated_at": "2021-11-28T01:35:56.317000Z",
"spacegroup": 38
},
{
"id": "mp-87",
"created_at": "2022-09-04T14:42:58.230891Z",
"structure_string": "Be2\n1.0\n1.129913 -1.957066 0.000000\n1.129913 1.957066 0.000000\n0.000000 0.000000 3.569878\nBe\n2\ndirect\n0.333333 0.666667 0.250000 Be\n0.666667 0.333333 0.750000 Be\n",
"nsites": 2,
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"formula_full": "Be2",
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"energy": -7.47882573,
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"spacegroup": 194
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{
"id": "mp-555300",
"created_at": "2022-09-04T14:42:57.906945Z",
"structure_string": "Na6 Zn9 Si6 O24\n1.0\n-5.189700 0.000000 0.000000\n-0.164039 -8.936592 0.000000\n2.445782 4.146283 12.733386\nNa Zn Si O\n6 9 6 24\ndirect\n0.568355 0.592829 0.233802 Na\n0.594106 0.962220 0.309203 Na\n0.725472 0.070992 0.555554 Na\n0.284838 0.977376 0.639241 Na\n0.404420 0.123410 0.903674 Na\n0.521476 0.220586 0.155415 Na\n0.060777 0.441287 0.317585 Zn\n0.732818 0.711214 0.502575 Zn\n0.387813 0.485078 0.960554 Zn\n0.068897 0.749523 0.145811 Zn\n0.724529 0.536649 0.671434 Zn\n0.133993 0.183522 0.461931 Zn\n0.997967 0.000381 0.999117 Zn\n0.310322 0.730801 0.809422 Zn\n0.806524 0.283035 0.821307 Zn\n0.606215 0.350556 0.415053 Si\n0.814929 0.896947 0.749281 Si\n0.969678 0.375465 0.063258 Si\n0.244910 0.366220 0.717555 Si\n0.162288 0.811776 0.396627 Si\n0.520754 0.841699 0.050292 Si\n0.112896 0.535154 0.716220 O\n0.641794 0.990630 0.023762 O\n0.568363 0.388333 0.731069 O\n0.239607 0.900455 0.090179 O\n0.605998 0.753962 0.741783 O\n0.896601 0.300787 0.381329 O\n0.426508 0.842563 0.488645 O\n0.857586 0.403674 0.171665 O\n0.460451 0.688332 0.942605 O\n0.711941 0.359474 0.966075 O\n0.428781 0.394365 0.315103 O\n0.981976 0.967096 0.420925 O\n0.140232 0.217153 0.031849 O\n0.638532 0.507197 0.520620 O\n0.070117 0.910874 0.847001 O\n0.700347 0.790205 0.145514 O\n0.121583 0.221131 0.615257 O\n0.185032 0.327755 0.825079 O\n0.921959 0.854371 0.638977 O\n0.266584 0.773854 0.285139 O\n0.962885 0.662319 0.391824 O\n0.169861 0.525118 0.071342 O\n0.661965 0.063613 0.771207 O\n0.490219 0.197123 0.437339 O\n",
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"volume": 590.5519237174191,
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"formula_full": "Na6 Zn9 Si6 O24",
"formula_reduced": "Na2Zn3(SiO4)2",
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"energy": -282.03476984,
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{
"id": "mp-1174756",
"created_at": "2022-09-04T14:42:57.958012Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.981262 0.000000 0.000000\n0.094342 5.076191 0.000000\n0.860091 0.178537 16.726433\nLi Mn Co O\n8 2 4 14\ndirect\n0.922171 0.635863 0.147723 Li\n0.346020 0.765784 0.287149 Li\n0.793312 0.933285 0.429388 Li\n0.216988 0.072135 0.570613 Li\n0.642965 0.212767 0.712743 Li\n0.072627 0.356539 0.855809 Li\n0.503969 0.508053 0.998254 Li\n0.870036 0.302494 0.284436 Li\n0.991741 0.996567 0.999370 Mn\n0.418679 0.149084 0.148482 Mn\n0.291808 0.427534 0.423393 Co\n0.713044 0.565667 0.569765 Co\n0.148218 0.712639 0.713058 Co\n0.582415 0.855578 0.856135 Co\n0.415583 0.842327 0.070656 O\n0.902528 0.988520 0.206862 O\n0.317699 0.144422 0.367449 O\n0.717496 0.270325 0.500588 O\n0.182668 0.409697 0.643185 O\n0.619712 0.562998 0.785027 O\n0.007068 0.692144 0.926471 O\n0.401211 0.445894 0.208917 O\n0.848456 0.601536 0.363894 O\n0.239131 0.716586 0.498666 O\n0.675123 0.868469 0.640852 O\n0.153729 0.012727 0.786374 O\n0.566588 0.158756 0.927203 O\n0.939016 0.291611 0.077539 O\n",
"nsites": 28,
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "mp-1206767",
"created_at": "2022-09-04T14:42:57.971804Z",
"structure_string": "Al1 Fe3 N1\n1.0\n3.717861 0.000000 0.000000\n0.000000 3.717861 0.000000\n0.000000 0.000000 3.717861\nAl Fe N\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 N\n",
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{
"id": "mp-1045536",
"created_at": "2022-09-04T14:42:58.001193Z",
"structure_string": "Li2 Cr4 O8\n1.0\n-2.931974 3.003872 4.209017\n2.931974 -3.003872 4.209017\n2.931974 3.003872 -4.209017\nLi Cr O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.294766 0.759005 0.535761 O\n0.730794 0.747663 0.516869 O\n0.723244 0.759005 0.964239 O\n0.269206 0.786074 0.016869 O\n0.276756 0.240995 0.035761 O\n0.269206 0.252337 0.483131 O\n0.730794 0.213926 0.983131 O\n0.705234 0.240995 0.464239 O\n",
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"formula_full": "Li2 Cr4 O8",
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{
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}