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{
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{
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{
"id": "mp-571197",
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"structure_string": "Cd7 I14\n1.0\n2.167097 -3.753522 0.000000\n2.167097 3.753522 0.000000\n0.000000 0.000000 51.871755\nCd I\n7 14\ndirect\n0.000000 0.000000 0.321403 Cd\n0.000000 0.000000 0.464278 Cd\n0.333333 0.666667 0.607154 Cd\n0.333333 0.666667 0.749982 Cd\n0.000000 0.000000 0.892847 Cd\n0.000000 0.000000 0.178613 Cd\n0.000000 0.000000 0.035712 Cd\n0.333333 0.666667 0.145378 I\n0.000000 0.000000 0.573913 I\n0.333333 0.666667 0.431012 I\n0.666667 0.333333 0.068971 I\n0.666667 0.333333 0.211871 I\n0.666667 0.333333 0.354666 I\n0.333333 0.666667 0.859583 I\n0.666667 0.333333 0.640399 I\n0.333333 0.666667 0.002481 I\n0.666667 0.333333 0.783208 I\n0.666667 0.333333 0.926087 I\n0.666667 0.333333 0.497558 I\n0.000000 0.000000 0.716749 I\n0.333333 0.666667 0.288135 I\n",
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{
"id": "mp-1173476",
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"structure_string": "Sr18 Fe6 Ru3 O34\n1.0\n3.637441 -0.124033 -1.456743\n-1.326598 10.904424 -4.224820\n2.048194 1.958446 20.654229\nSr Fe Ru O\n18 6 3 34\ndirect\n0.352452 0.108502 0.901083 Sr\n0.354990 0.457468 0.902565 Sr\n0.349201 0.781471 0.897066 Sr\n0.358318 0.129731 0.571899 Sr\n0.362144 0.452243 0.573512 Sr\n0.358637 0.777034 0.570034 Sr\n0.641363 0.222966 0.763300 Sr\n0.641682 0.870269 0.761435 Sr\n0.637856 0.547757 0.759822 Sr\n0.349331 0.114855 0.231212 Sr\n0.356289 0.443180 0.236524 Sr\n0.356852 0.793087 0.237835 Sr\n0.650799 0.218529 0.436267 Sr\n0.647548 0.891498 0.432250 Sr\n0.645010 0.542532 0.430768 Sr\n0.643148 0.206913 0.095498 Sr\n0.643711 0.556820 0.096809 Sr\n0.650669 0.885145 0.102121 Sr\n0.000866 0.335635 0.667777 Fe\n0.998860 0.001359 0.998818 Fe\n0.999134 0.664365 0.665557 Fe\n0.000284 0.335512 0.333556 Fe\n0.001140 0.998641 0.334515 Fe\n0.999716 0.664488 0.999777 Fe\n0.000000 0.000000 0.666667 Ru\n0.998952 0.666683 0.332663 Ru\n0.001048 0.333317 0.000670 Ru\n0.157700 0.051220 0.773748 O\n0.165712 0.384417 0.778619 O\n0.159299 0.724377 0.773319 O\n0.996142 0.497346 0.331033 O\n0.000039 0.835167 0.333460 O\n0.156113 0.062902 0.438859 O\n0.155036 0.371987 0.437188 O\n0.155369 0.718096 0.437411 O\n0.501678 0.332493 0.668236 O\n0.498322 0.667507 0.665098 O\n0.500000 0.000000 0.666667 O\n0.155341 0.036271 0.103261 O\n0.160053 0.383157 0.107474 O\n0.159652 0.732609 0.107810 O\n0.844631 0.281904 0.895922 O\n0.844964 0.628013 0.896145 O\n0.843887 0.937098 0.894474 O\n0.497133 0.306409 0.331307 O\n0.497813 0.666315 0.331913 O\n0.499578 0.025232 0.333614 O\n0.840701 0.275623 0.560014 O\n0.834288 0.615583 0.554714 O\n0.842300 0.948780 0.559585 O\n0.001989 0.165648 0.668217 O\n0.000000 0.500000 0.666667 O\n0.998011 0.834352 0.665117 O\n0.500422 0.974768 0.999719 O\n0.502187 0.333685 0.001420 O\n0.502867 0.693591 0.002026 O\n0.840348 0.267391 0.225524 O\n0.839947 0.616842 0.225860 O\n0.844659 0.963729 0.230073 O\n0.999961 0.164833 0.999873 O\n0.003858 0.502654 0.002300 O\n",
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"formula_full": "Sr18 Fe6 Ru3 O34",
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{
"id": "mp-1003766",
"created_at": "2022-09-04T14:44:12.979504Z",
"structure_string": "Na2 Mn4 O8\n1.0\n2.924086 0.000000 0.000000\n0.000000 5.921649 0.000000\n0.000000 0.000000 9.370888\nNa Mn O\n2 4 8\ndirect\n0.500000 0.366548 0.949764 Na\n0.500000 0.633452 0.449764 Na\n0.000000 0.782838 0.126304 Mn\n0.500000 0.887734 0.852676 Mn\n0.500000 0.112266 0.352676 Mn\n0.000000 0.217162 0.626304 Mn\n0.500000 0.583537 0.165475 O\n0.000000 0.101406 0.819235 O\n0.000000 0.898594 0.319235 O\n0.500000 0.416463 0.665475 O\n0.500000 0.993940 0.082720 O\n0.000000 0.692401 0.919323 O\n0.500000 0.006060 0.582720 O\n0.000000 0.307599 0.419323 O\n",
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{
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"structure_string": "Ca2 Mg1 Ga1\n1.0\n-6.314174 6.412769 9.047189\n6.314174 -6.412769 9.047189\n6.314174 6.412769 -9.047189\nCa Mg Ga\n2 1 1\ndirect\n0.000000 0.273442 0.273442 Ca\n0.000000 0.726558 0.726558 Ca\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ga\n",
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{
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"structure_string": "Li4 Fe4 O4 F8\n1.0\n5.146430 0.000000 0.000000\n-2.527325 -4.919508 0.000000\n0.227160 2.709234 -8.511237\nLi Fe O F\n4 4 4 8\ndirect\n0.025407 0.739439 0.673998 Li\n0.974700 0.285307 0.325482 Li\n0.459058 0.348321 0.790341 Li\n0.309078 0.698350 0.428961 Li\n0.734619 0.290868 0.583493 Fe\n0.230198 0.233627 0.096306 Fe\n0.539150 0.730782 0.163657 Fe\n0.768176 0.671689 0.929278 Fe\n0.768006 0.825718 0.726047 O\n0.287016 0.790295 0.219774 O\n0.640180 0.525712 0.106312 O\n0.807982 0.198117 0.043258 O\n0.796087 0.482441 0.376430 F\n0.731841 0.781497 0.481405 F\n0.208450 0.839225 0.963704 F\n0.303949 0.194703 0.536498 F\n0.305614 0.487588 0.880764 F\n0.164482 0.504451 0.612776 F\n0.715422 0.182308 0.782282 F\n0.230584 0.189559 0.279234 F\n",
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{
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{
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{
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{
"id": "mp-1026740",
"created_at": "2022-09-04T14:44:13.024322Z",
"structure_string": "La1 Mg14 Cd1\n1.0\n6.579431 -0.000000 -0.000000\n-3.289716 5.697954 -0.000000\n-0.000000 -0.000000 10.339014\nLa Mg Cd\n1 14 1\ndirect\n0.166667 0.333333 0.125000 La\n0.176899 0.838449 0.125000 Mg\n0.165036 0.832518 0.625000 Mg\n0.661551 0.323101 0.125000 Mg\n0.667482 0.334964 0.625000 Mg\n0.661551 0.838449 0.125000 Mg\n0.667482 0.832518 0.625000 Mg\n0.335305 0.164695 0.382135 Mg\n0.335305 0.164695 0.867865 Mg\n0.335305 0.670611 0.382135 Mg\n0.335305 0.670611 0.867865 Mg\n0.829389 0.164695 0.382135 Mg\n0.829389 0.164695 0.867865 Mg\n0.833333 0.666667 0.371016 Mg\n0.833333 0.666667 0.878984 Mg\n0.166667 0.333333 0.625000 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"Cd"
],
"chemical_system": "Cd-La-Mg",
"density": 2.5344336802547125,
"density_atomic": 0.041279419726156154,
"volume": 387.6023477593076,
"volume_molar": 14.58872435695638,
"formula_full": "La1 Mg14 Cd1",
"formula_reduced": "LaMg14Cd",
"formula_anonymous": "ABC14",
"energy": -28.26385582,
"energy_per_atom": -1.76649098875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.26385582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.480000Z",
"spacegroup": 187
},
{
"id": "mp-1063005",
"created_at": "2022-09-04T14:44:13.134269Z",
"structure_string": "Li3\n1.0\n2.452644 -4.248104 0.000000\n2.452644 4.248104 0.000000\n0.000000 0.000000 2.889208\nLi\n3\ndirect\n0.000000 0.000000 0.000000 Li\n0.666667 0.333333 0.500000 Li\n0.333333 0.666667 0.500000 Li\n",
"nsites": 3,
"nelements": 1,
"elements": [
"Li"
],
"chemical_system": "Li",
"density": 0.5743199951440476,
"density_atomic": 0.04982907150605391,
"volume": 60.2058177952507,
"volume_molar": 12.085596977797087,
"formula_full": "Li3",
"formula_reduced": "Li",
"formula_anonymous": "A",
"energy": -5.671036,
"energy_per_atom": -1.8903453333333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.671036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.127000Z",
"spacegroup": 191
}
]
}