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{
"id": "mp-865473",
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{
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{
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"structure_string": "Mg5 Si6\n1.0\n1.969258 7.946567 0.000000\n-1.969258 7.946567 0.000000\n0.000000 1.516361 6.393602\nMg Si\n5 6\ndirect\n0.500000 0.500000 0.000000 Mg\n0.672663 0.672663 0.049193 Mg\n0.327337 0.327337 0.950807 Mg\n0.593229 0.593229 0.566394 Mg\n0.406771 0.406771 0.433606 Mg\n0.955612 0.955612 0.697383 Si\n0.044388 0.044388 0.302617 Si\n0.805904 0.805904 0.272126 Si\n0.194096 0.194096 0.727874 Si\n0.798607 0.798607 0.659883 Si\n0.201393 0.201393 0.340117 Si\n",
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{
"id": "mp-1183650",
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"structure_string": "Cd1 Hg3\n1.0\n-2.327198 2.327198 5.140748\n2.327198 -2.327198 5.140748\n2.327198 2.327198 -5.140748\nCd Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
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{
"id": "mp-27188",
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"structure_string": "Ba2 Cr7 O14\n1.0\n9.510450 -2.943638 0.000000\n9.510450 2.943638 0.000000\n8.599347 0.000000 5.016464\nBa Cr O\n2 7 14\ndirect\n0.710948 0.710948 0.710948 Ba\n0.289052 0.289052 0.289052 Ba\n0.937874 0.937874 0.937874 Cr\n0.062126 0.062126 0.062126 Cr\n0.572556 0.572556 0.572556 Cr\n0.427444 0.427444 0.427444 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.870749 0.870749 0.870749 O\n0.129251 0.129251 0.129251 O\n0.364453 0.364453 0.886888 O\n0.886888 0.364453 0.364453 O\n0.364453 0.886888 0.364453 O\n0.635547 0.113112 0.635547 O\n0.635547 0.635547 0.113112 O\n0.113112 0.635547 0.635547 O\n0.219188 0.219188 0.706761 O\n0.293239 0.780812 0.780812 O\n0.780812 0.780812 0.293239 O\n0.780812 0.293239 0.780812 O\n0.219188 0.706761 0.219188 O\n0.706761 0.219188 0.219188 O\n",
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"formula_full": "Ba2 Cr7 O14",
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{
"id": "mp-1881105",
"created_at": "2022-09-04T14:46:23.910913Z",
"structure_string": "La1 Cr1 Ni1 O6\n1.0\n5.328331 0.165823 0.033932\n0.171155 5.579590 -0.164312\n-2.563250 2.494592 3.697122\nLa Cr Ni O\n1 1 1 6\ndirect\n0.750418 0.278692 0.492198 La\n0.997694 0.566231 0.960849 Cr\n0.499226 0.015069 0.995453 Ni\n0.297644 0.250007 0.484403 O\n0.214338 0.296402 0.965893 O\n0.794631 0.686861 0.084482 O\n0.214743 0.777284 0.959912 O\n0.776117 0.226541 0.033603 O\n0.715427 0.744325 0.523620 O\n",
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{
"id": "mp-1192954",
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"structure_string": "Nb20 Pt10\n1.0\n10.020344 0.000000 0.000000\n0.000000 10.020344 0.000000\n0.000000 0.000000 5.185318\nNb Pt\n20 10\ndirect\n0.894613 0.105387 0.500000 Nb\n0.105387 0.894613 0.500000 Nb\n0.394613 0.394613 0.000000 Nb\n0.605387 0.605387 0.000000 Nb\n0.962845 0.374214 0.500000 Nb\n0.037155 0.625786 0.500000 Nb\n0.462845 0.125786 0.000000 Nb\n0.537155 0.874214 0.000000 Nb\n0.374214 0.962845 0.500000 Nb\n0.625786 0.037155 0.500000 Nb\n0.125786 0.462845 0.000000 Nb\n0.874214 0.537155 0.000000 Nb\n0.681021 0.318979 0.247799 Nb\n0.318979 0.681021 0.247799 Nb\n0.181021 0.181021 0.747799 Nb\n0.818979 0.818979 0.747799 Nb\n0.318979 0.681021 0.752201 Nb\n0.681021 0.318979 0.752201 Nb\n0.818979 0.818979 0.252201 Nb\n0.181021 0.181021 0.252201 Nb\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.237280 0.432595 0.500000 Pt\n0.762720 0.567405 0.500000 Pt\n0.737280 0.067405 0.000000 Pt\n0.262720 0.932595 0.000000 Pt\n0.432595 0.237280 0.500000 Pt\n0.567405 0.762720 0.500000 Pt\n0.067405 0.737280 0.000000 Pt\n0.932595 0.262720 0.000000 Pt\n",
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{
"id": "mp-1176216",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.032176 0.000000 0.000000\n-1.295181 4.976252 0.000000\n-1.024584 -0.717324 19.533403\nLi Mn Co O\n9 2 5 16\ndirect\n0.308459 0.559764 0.063821 Li\n0.937647 0.687911 0.187666 Li\n0.569830 0.810180 0.313579 Li\n0.186899 0.929877 0.436724 Li\n0.813701 0.069976 0.563045 Li\n0.432695 0.192832 0.685421 Li\n0.052685 0.306001 0.812936 Li\n0.697505 0.442674 0.937347 Li\n0.499742 0.499108 0.499358 Li\n0.994931 0.999811 0.000617 Mn\n0.755815 0.749623 0.747918 Mn\n0.628325 0.124569 0.127368 Co\n0.255093 0.250713 0.252081 Co\n0.883155 0.379925 0.380043 Co\n0.111559 0.621037 0.618553 Co\n0.374420 0.874826 0.874331 Co\n0.679288 0.266870 0.035862 O\n0.266942 0.389562 0.160964 O\n0.888248 0.506202 0.287367 O\n0.545192 0.628938 0.403554 O\n0.160622 0.776735 0.540438 O\n0.796093 0.884970 0.656836 O\n0.441743 0.020298 0.783641 O\n0.004858 0.136490 0.908591 O\n0.991421 0.862710 0.092860 O\n0.606296 0.982782 0.217035 O\n0.196419 0.115337 0.341401 O\n0.841001 0.223739 0.458116 O\n0.449715 0.372137 0.595438 O\n0.078239 0.490810 0.711538 O\n0.743229 0.612123 0.840229 O\n0.308228 0.731472 0.965325 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "Fe10 O14 F6\n1.0\n4.673964 0.000000 0.000000\n0.135449 4.674156 0.000000\n0.014398 0.037969 15.200815\nFe O F\n10 14 6\ndirect\n0.995740 0.999808 0.999700 Fe\n0.994624 0.003459 0.200301 Fe\n0.008685 0.971338 0.404685 Fe\n0.008945 0.972676 0.594864 Fe\n0.979558 0.988257 0.799149 Fe\n0.469007 0.472568 0.098956 Fe\n0.475628 0.508834 0.500393 Fe\n0.518973 0.535391 0.293558 Fe\n0.513061 0.529688 0.705807 Fe\n0.517810 0.522092 0.901405 Fe\n0.818149 0.819323 0.297963 O\n0.801391 0.787995 0.500098 O\n0.814756 0.812178 0.697575 O\n0.812209 0.818755 0.903392 O\n0.300221 0.689192 0.999955 O\n0.294664 0.694464 0.196028 O\n0.318832 0.687407 0.395996 O\n0.314505 0.687068 0.604431 O\n0.307502 0.705606 0.804877 O\n0.685242 0.305690 0.999695 O\n0.689043 0.305478 0.197714 O\n0.697080 0.315920 0.802584 O\n0.172375 0.177470 0.099351 O\n0.196755 0.188354 0.501346 O\n0.789314 0.796756 0.099741 F\n0.705204 0.301794 0.397600 F\n0.700034 0.298869 0.602618 F\n0.203872 0.201633 0.301300 F\n0.196539 0.201924 0.898836 F\n0.200281 0.200013 0.700080 F\n",
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{
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"structure_string": "Mg14 Sn1 Sb1\n1.0\n6.391362 -0.000000 0.000000\n-3.195681 5.535081 0.000000\n-0.000000 0.000000 10.381059\nMg Sn Sb\n14 1 1\ndirect\n0.166278 0.833139 0.125000 Mg\n0.165501 0.832750 0.625000 Mg\n0.666861 0.333722 0.125000 Mg\n0.667250 0.334499 0.625000 Mg\n0.666861 0.833139 0.125000 Mg\n0.667250 0.832750 0.625000 Mg\n0.335509 0.164491 0.375051 Mg\n0.335509 0.164491 0.874949 Mg\n0.335509 0.671020 0.375051 Mg\n0.335509 0.671020 0.874949 Mg\n0.828980 0.164491 0.375051 Mg\n0.828980 0.164491 0.874949 Mg\n0.833333 0.666667 0.375684 Mg\n0.833333 0.666667 0.874316 Mg\n0.166667 0.333333 0.125000 Sn\n0.166667 0.333333 0.625000 Sb\n",
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{
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"created_at": "2022-09-04T14:46:23.921594Z",
"structure_string": "Y4 Nb4 O8\n1.0\n-3.114218 3.114218 5.779553\n3.114218 -3.114218 5.779553\n3.114218 3.114218 -5.779553\nY Nb O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Y\n0.375000 0.625000 0.750000 Y\n0.375000 0.625000 0.250000 Y\n0.375000 0.125000 0.750000 Y\n0.375000 0.125000 0.250000 Nb\n0.875000 0.125000 0.750000 Nb\n0.875000 0.125000 0.250000 Nb\n0.875000 0.625000 0.750000 Nb\n0.174793 0.406500 0.231708 O\n0.174793 0.943085 0.768292 O\n0.156500 0.424793 0.731708 O\n0.575207 0.843500 0.268292 O\n0.693085 0.424793 0.268292 O\n0.575207 0.306915 0.731708 O\n0.593500 0.825207 0.768292 O\n0.056915 0.825207 0.231708 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Nb",
"O"
],
"chemical_system": "Nb-O-Y",
"density": 6.334129399628423,
"density_atomic": 0.07136211607006196,
"volume": 224.20859807872716,
"volume_molar": 8.438848357702254,
"formula_full": "Y4 Nb4 O8",
"formula_reduced": "YNbO2",
"formula_anonymous": "ABC2",
"energy": -144.67396721,
"energy_per_atom": -9.042122950625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.17796721,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3196585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.297000Z",
"spacegroup": 141
},
{
"id": "mp-1521401",
"created_at": "2022-09-04T14:46:23.922588Z",
"structure_string": "Ca1 Sm1 Mn1 Sn1 O6\n1.0\n0.000000 -4.112062 -4.112062\n4.112062 0.000000 -4.112062\n4.112062 -4.112062 0.000000\nCa Sm Mn Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n-0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Sn\n0.771126 0.228874 0.228874 O\n0.228874 0.771126 0.771126 O\n0.771126 0.228874 0.771126 O\n0.228874 0.771126 0.228874 O\n0.771126 0.771126 0.228874 O\n0.228874 0.228874 0.771126 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Sm",
"Mn",
"Sn",
"O"
],
"chemical_system": "Ca-Mn-O-Sm-Sn",
"density": 5.493837404392519,
"density_atomic": 0.07191029028120849,
"volume": 139.06215592920765,
"volume_molar": 8.374518773947571,
"formula_full": "Ca1 Sm1 Mn1 Sn1 O6",
"formula_reduced": "CaSmMnSnO6",
"formula_anonymous": "ABCDE6",
"energy": -72.17133179000001,
"energy_per_atom": -7.217133179000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.38133179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.757000Z",
"spacegroup": 216
}
]
}