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{
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"structure_string": "Na8 Si8\n1.0\n6.112129 -0.000000 2.047175\n2.898544 6.006412 1.493886\n-0.063366 0.097086 10.337083\nNa Si\n8 8\ndirect\n0.727394 0.181159 0.547330 Na\n0.455883 0.318841 0.952669 Na\n0.272604 0.818841 0.452670 Na\n0.544115 0.681159 0.047330 Na\n0.970709 0.854148 0.856241 Na\n0.681100 0.645852 0.643758 Na\n0.029289 0.145852 0.143758 Na\n0.318899 0.354148 0.356242 Na\n0.948870 0.333811 0.859178 Si\n0.141860 0.166190 0.640821 Si\n0.051129 0.666190 0.140821 Si\n0.858139 0.833810 0.359179 Si\n0.239411 0.443451 0.688948 Si\n0.371810 0.056550 0.811052 Si\n0.760588 0.556550 0.311052 Si\n0.628189 0.943450 0.188948 Si\n",
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{
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{
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{
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"structure_string": "Fe8 O14 F2\n1.0\n-4.303336 4.303336 5.734500\n0.064390 4.363306 -2.864091\n-4.363306 -0.064390 -2.864091\nFe O F\n8 14 2\ndirect\n0.619688 0.889724 0.871212 Fe\n0.880314 0.628789 0.610277 Fe\n0.500001 0.500000 0.500000 Fe\n0.250001 0.772442 0.727559 Fe\n0.750001 0.227559 0.272442 Fe\n0.119687 0.371212 0.389724 Fe\n0.380313 0.110277 0.128789 Fe\n0.000000 0.000000 0.000000 Fe\n0.000152 0.696428 0.304826 O\n-0.000151 0.303572 0.695174 O\n0.500152 0.804827 0.196428 O\n0.250000 0.059325 0.440675 O\n0.776755 0.024837 0.030831 O\n0.528087 0.274459 0.278208 O\n0.028087 0.778208 0.774459 O\n0.471915 0.725542 0.721792 O\n0.971915 0.221792 0.225542 O\n0.723246 0.469170 0.475163 O\n0.223246 0.975163 0.969170 O\n0.750001 0.940675 0.559326 O\n0.499849 0.195174 0.803573 O\n0.276755 0.530831 0.524837 O\n0.750001 0.549839 0.950162 F\n0.250000 0.450162 0.049839 F\n",
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"structure_string": "Ce2 W4 O16\n1.0\n6.034732 4.077870 0.008339\n-6.034732 4.077870 -0.008339\n-4.201415 0.000000 6.619371\nCe W O\n2 4 16\ndirect\n0.032055 0.032056 0.750000 Ce\n0.967945 0.967945 0.250000 Ce\n0.505056 0.936883 0.733132 W\n0.063118 0.494944 0.233132 W\n0.936882 0.505057 0.766868 W\n0.494944 0.063118 0.266868 W\n0.948460 0.636171 0.288091 O\n0.325088 0.013960 0.441766 O\n0.670864 0.403425 0.676149 O\n0.976677 0.781168 0.586090 O\n0.363829 0.051540 0.788091 O\n0.986040 0.674912 0.941766 O\n0.013960 0.325089 0.058234 O\n0.329136 0.596576 0.323851 O\n0.023323 0.218832 0.413910 O\n0.218832 0.023323 0.086090 O\n0.674911 0.986041 0.558233 O\n0.051540 0.363829 0.711908 O\n0.781167 0.976677 0.913909 O\n0.403424 0.670865 0.823851 O\n0.636171 0.948460 0.211908 O\n0.596575 0.329136 0.176149 O\n",
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"structure_string": "V4 Fe2 O12\n1.0\n6.707612 -0.026745 -0.081926\n-0.714288 6.669526 0.081926\n-1.443673 1.302527 5.432910\nV Fe O\n4 2 12\ndirect\n0.203249 0.609420 0.760719 V\n0.390580 0.796751 0.260719 V\n0.609420 0.203249 0.739281 V\n0.796751 0.390580 0.239281 V\n0.084274 0.084274 0.750000 Fe\n0.915726 0.915727 0.250000 Fe\n0.807142 0.032077 0.859141 O\n0.622790 0.344019 0.436187 O\n0.627999 0.914598 0.270373 O\n0.655981 0.377210 0.936187 O\n0.344019 0.622790 0.063813 O\n0.192858 0.967923 0.140859 O\n0.377210 0.655981 0.563813 O\n0.914597 0.628000 0.229627 O\n0.085403 0.372001 0.770373 O\n0.032078 0.807143 0.640859 O\n0.372000 0.085403 0.729627 O\n0.967922 0.192857 0.359141 O\n",
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{
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"created_at": "2022-09-04T14:38:11.892423Z",
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"structure_string": "Li4 Si4 Ni2 O12\n1.0\n2.890643 4.821822 0.097187\n-2.890643 4.821822 -0.097187\n-0.275950 0.000000 9.093854\nLi Si Ni O\n4 4 2 12\ndirect\n0.613307 0.716759 0.882677 Li\n0.283241 0.386693 0.382678 Li\n0.716759 0.613307 0.617322 Li\n0.386693 0.283241 0.117322 Li\n0.135849 0.793202 0.636557 Si\n0.206798 0.864150 0.136557 Si\n0.793202 0.135849 0.863443 Si\n0.864150 0.206798 0.363443 Si\n0.244229 0.244229 0.750000 Ni\n0.755770 0.755770 0.250000 Ni\n0.756332 0.519711 0.410665 O\n0.480288 0.243668 0.910664 O\n0.000000 0.000000 0.000000 O\n0.126397 0.126397 0.250000 O\n0.000000 -0.000000 0.500000 O\n0.364756 0.853962 0.713505 O\n0.519711 0.756332 0.089335 O\n0.243668 0.480288 0.589335 O\n0.146038 0.635244 0.213505 O\n0.853962 0.364756 0.786495 O\n0.873602 0.873602 0.750000 O\n0.635244 0.146038 0.286495 O\n",
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"created_at": "2022-09-04T14:38:11.304681Z",
"updated_at": "2022-09-04T14:38:11.304706Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.487550 -0.002366 0.023277\n-0.538011 6.465204 -0.023277\n-0.600096 0.552434 5.190658\nLi Mn O F\n4 4 4 8\ndirect\n0.218466 0.609416 0.665813 Li\n0.390583 0.781533 0.165813 Li\n0.609416 0.218465 0.834188 Li\n0.781534 0.390582 0.334187 Li\n0.089407 0.089407 0.750000 Mn\n0.259539 0.259538 0.250000 Mn\n0.740461 0.740460 0.750000 Mn\n0.910593 0.910591 0.250000 Mn\n0.001393 0.193359 0.401128 O\n0.806640 -0.001395 0.901129 O\n0.193359 0.001393 0.098872 O\n-0.001394 0.806640 0.598872 O\n0.128402 0.376879 0.867180 F\n0.290781 0.536783 0.355797 F\n0.376879 0.128401 0.632821 F\n0.463216 0.709217 0.855797 F\n0.536784 0.290781 0.144203 F\n0.623120 0.871597 0.367180 F\n0.709218 0.463215 0.644204 F\n0.871598 0.623119 0.132820 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5326044823404295,
"density_atomic": 0.09179631194920015,
"volume": 217.8736767885397,
"volume_molar": 6.560329747596655,
"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.0017282612758618,
"spacegroup": 15
}
]
}