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{
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{
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{
"id": "mp-1027916",
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"structure_string": "Te2 Mo3 W1 S6\n1.0\n1.636838 -2.835086 0.000000\n1.636838 2.835086 0.000000\n0.000000 0.000000 38.689246\nTe Mo W S\n2 3 1 6\ndirect\n0.000000 0.000000 0.709195 Te\n0.000000 0.000000 0.609742 Te\n0.000000 0.000000 0.093461 Mo\n0.333333 0.666667 0.282088 Mo\n0.333333 0.666667 0.659473 Mo\n0.000000 0.000000 0.467926 W\n0.000000 0.000000 0.321844 S\n0.333333 0.666667 0.053708 S\n0.333333 0.666667 0.427979 S\n0.333333 0.666667 0.133202 S\n0.333333 0.666667 0.507871 S\n0.000000 0.000000 0.242261 S\n",
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{
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{
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"structure_string": "Nd2 Co2 Si4\n1.0\n2.082271 -8.168146 0.000000\n2.082271 8.168146 0.000000\n0.000000 0.000000 4.070035\nNd Co Si\n2 2 4\ndirect\n0.106832 0.893168 0.250000 Nd\n0.893168 0.106832 0.750000 Nd\n0.681961 0.318039 0.750000 Co\n0.318039 0.681961 0.250000 Co\n0.750298 0.249702 0.250000 Si\n0.249702 0.750298 0.750000 Si\n0.543591 0.456409 0.750000 Si\n0.456409 0.543591 0.250000 Si\n",
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{
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{
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"structure_string": "Nd8 Sb16 Ir12\n1.0\n4.585406 0.000000 0.000000\n0.000000 11.072759 0.000000\n0.000000 0.000000 16.316719\nNd Sb Ir\n8 16 12\ndirect\n0.250000 0.748122 0.506680 Nd\n0.250000 0.751878 0.006680 Nd\n0.750000 0.251878 0.493320 Nd\n0.750000 0.248122 0.993320 Nd\n0.250000 0.589173 0.751410 Nd\n0.250000 0.910827 0.251410 Nd\n0.750000 0.410827 0.248590 Nd\n0.750000 0.089173 0.748590 Nd\n0.250000 0.275087 0.649790 Sb\n0.250000 0.224913 0.149790 Sb\n0.750000 0.724913 0.350210 Sb\n0.750000 0.775087 0.850210 Sb\n0.250000 0.886794 0.710597 Sb\n0.250000 0.613206 0.210597 Sb\n0.750000 0.113206 0.289403 Sb\n0.750000 0.386794 0.789403 Sb\n0.250000 0.062666 0.894216 Sb\n0.250000 0.437334 0.394216 Sb\n0.750000 0.937334 0.105784 Sb\n0.750000 0.562666 0.605784 Sb\n0.250000 0.447059 0.931598 Sb\n0.250000 0.052941 0.431598 Sb\n0.750000 0.552941 0.068402 Sb\n0.750000 0.947059 0.568402 Sb\n0.250000 0.466023 0.556233 Ir\n0.250000 0.033977 0.056233 Ir\n0.750000 0.533977 0.443767 Ir\n0.750000 0.966023 0.943767 Ir\n0.250000 0.056394 0.592387 Ir\n0.250000 0.443606 0.092387 Ir\n0.750000 0.943606 0.407613 Ir\n0.750000 0.556394 0.907613 Ir\n0.250000 0.276892 0.817564 Ir\n0.250000 0.223108 0.317564 Ir\n0.750000 0.723108 0.182436 Ir\n0.750000 0.776892 0.682436 Ir\n",
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{
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{
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"structure_string": "Mg2 Zn1 Rh1\n1.0\n0.000000 3.184939 3.184939\n3.184939 0.000000 3.184939\n3.184939 3.184939 0.000000\nMg Zn Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Rh\n",
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{
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{
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"structure_string": "Co20 Sn10 O40\n1.0\n6.197629 0.000000 0.000000\n-3.016449 5.440367 0.000000\n-0.388883 -3.289902 24.988703\nCo Sn O\n20 10 40\ndirect\n0.300012 0.663488 0.048772 Co\n0.212437 0.592826 0.197409 Co\n0.663022 0.330329 0.024827 Co\n0.490092 0.258426 0.254307 Co\n0.409452 0.190674 0.398447 Co\n0.752450 0.128452 0.125037 Co\n0.851470 0.926626 0.225337 Co\n0.689592 0.857855 0.453928 Co\n0.608514 0.790397 0.598419 Co\n0.949745 0.725136 0.325513 Co\n0.049571 0.524812 0.425663 Co\n0.886753 0.457367 0.654024 Co\n0.802125 0.387507 0.799802 Co\n0.149137 0.324683 0.525706 Co\n0.246945 0.123508 0.625847 Co\n0.100089 0.061385 0.851371 Co\n0.345405 0.922808 0.725804 Co\n0.433803 0.713407 0.826578 Co\n0.058040 0.526540 0.921312 Co\n0.548447 0.526391 0.921003 Co\n0.006424 0.988175 0.992390 Sn\n0.752013 0.623216 0.125819 Sn\n0.257375 0.129235 0.125370 Sn\n0.949730 0.224931 0.325613 Sn\n0.449880 0.724964 0.325559 Sn\n0.149054 0.824207 0.525789 Sn\n0.649389 0.324593 0.525851 Sn\n0.345024 0.422978 0.725403 Sn\n0.844187 0.922404 0.726058 Sn\n0.551650 0.022788 0.920752 Sn\n0.461735 0.469978 0.077844 O\n0.927928 0.471525 0.078829 O\n0.550860 0.281654 0.172273 O\n0.460990 0.006102 0.078124 O\n0.656290 0.067290 0.277748 O\n0.046065 0.248765 0.170952 O\n0.956716 0.972756 0.076221 O\n0.584193 0.787144 0.171041 O\n0.120063 0.067414 0.277784 O\n0.748153 0.880228 0.371483 O\n0.656946 0.604029 0.277714 O\n0.048243 0.787005 0.171484 O\n0.243580 0.848840 0.371685 O\n0.855462 0.666795 0.477874 O\n0.153003 0.569646 0.278284 O\n0.779118 0.384159 0.371707 O\n0.319636 0.667078 0.477855 O\n0.947693 0.479790 0.571578 O\n0.855639 0.202798 0.477888 O\n0.245591 0.382240 0.371932 O\n0.442813 0.448406 0.571923 O\n0.050491 0.264569 0.677943 O\n0.977885 0.983300 0.571830 O\n0.351766 0.169331 0.478935 O\n0.517076 0.266211 0.677892 O\n0.145679 0.077717 0.770452 O\n0.051158 0.801434 0.678044 O\n0.444557 0.981786 0.572200 O\n0.636888 0.043340 0.773119 O\n0.256216 0.871922 0.878038 O\n0.170718 0.578635 0.771910 O\n0.547638 0.768336 0.679010 O\n0.730871 0.868179 0.877310 O\n0.361502 0.693464 0.970703 O\n0.257551 0.394826 0.878222 O\n0.638222 0.578784 0.772538 O\n0.837854 0.642601 0.973035 O\n0.744741 0.367756 0.880748 O\n0.377485 0.184440 0.974048 O\n0.839152 0.179619 0.974088 O\n",
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"chemical_system": "Co-O-Sn",
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"density_atomic": 0.08308077745805582,
"volume": 842.5535020461288,
"volume_molar": 7.248536838789622,
"formula_full": "Co20 Sn10 O40",
"formula_reduced": "Co2SnO4",
"formula_anonymous": "AB2C4",
"energy": -463.95644213,
"energy_per_atom": -6.627949173285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.71644213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1343516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.257000Z",
"spacegroup": 1
},
{
"id": "mp-867264",
"created_at": "2022-09-04T14:44:01.345578Z",
"structure_string": "Re6 Os2\n1.0\n2.782471 -4.819380 0.000000\n2.782471 4.819380 0.000000\n0.000000 0.000000 4.438103\nRe Os\n6 2\ndirect\n0.834435 0.165565 0.750000 Re\n0.331129 0.165565 0.750000 Re\n0.834435 0.668871 0.750000 Re\n0.165565 0.834435 0.250000 Re\n0.668871 0.834435 0.250000 Re\n0.165565 0.331129 0.250000 Re\n0.666667 0.333333 0.250000 Os\n0.333333 0.666667 0.750000 Os\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Re",
"Os"
],
"chemical_system": "Os-Re",
"density": 20.894179274689,
"density_atomic": 0.06721106799634921,
"volume": 119.02801485663859,
"volume_molar": 8.960043248125611,
"formula_full": "Re6 Os2",
"formula_reduced": "Re3Os",
"formula_anonymous": "AB3",
"energy": -97.59450991,
"energy_per_atom": -12.19931373875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.59450991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.907000Z",
"spacegroup": 194
}
]
}