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{
"id": "mp-569115",
"created_at": "2022-09-04T14:44:06.135154Z",
"structure_string": "Li8 Zn4 Ge4\n1.0\n2.156008 -3.734315 0.000000\n2.156008 3.734315 0.000000\n0.000000 0.000000 16.545396\nLi Zn Ge\n8 4 4\ndirect\n0.333333 0.666667 0.209502 Li\n0.333333 0.666667 0.042606 Li\n0.666667 0.333333 0.790498 Li\n0.666667 0.333333 0.458428 Li\n0.666667 0.333333 0.292178 Li\n0.333333 0.666667 0.707822 Li\n0.666667 0.333333 0.957394 Li\n0.333333 0.666667 0.541572 Li\n0.000000 0.000000 0.130610 Zn\n0.000000 0.000000 0.620362 Zn\n0.000000 0.000000 0.379638 Zn\n0.000000 0.000000 0.869390 Zn\n0.666667 0.333333 0.624680 Ge\n0.666667 0.333333 0.125447 Ge\n0.333333 0.666667 0.874553 Ge\n0.333333 0.666667 0.375320 Ge\n",
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{
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},
{
"id": "mp-1246268",
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"structure_string": "Na2 I2\n1.0\n-4.269217 0.000000 0.064327\n-0.065443 0.000000 -4.621746\n0.000000 -7.798384 0.000000\nNa I\n2 2\ndirect\n0.500000 0.250000 0.724969 Na\n0.500000 0.750000 0.275031 Na\n0.000000 0.250000 0.257573 I\n0.000000 0.750000 0.742427 I\n",
"nsites": 4,
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"spacegroup": 51
},
{
"id": "mp-1114178",
"created_at": "2022-09-04T14:39:48.601373Z",
"structure_string": "K1 Rb2 In1 I6\n1.0\n0.000000 6.304240 6.304240\n6.304240 0.000000 6.304240\n6.304240 6.304240 0.000000\nK Rb In I\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.766852 0.233148 0.233148 I\n0.233148 0.233148 0.766852 I\n0.233148 0.766852 0.766852 I\n0.233148 0.766852 0.233148 I\n0.766852 0.233148 0.766852 I\n0.766852 0.766852 0.233148 I\n",
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{
"id": "mp-1412630",
"created_at": "2022-09-04T14:42:42.373535Z",
"structure_string": "Co2 N24\n1.0\n-7.087537 0.000000 0.000000\n3.440742 7.103685 0.000000\n-0.575388 -3.648823 -9.286102\nCo N\n2 24\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.846113 0.070275 0.079880 N\n0.153887 0.929725 0.920120 N\n0.787115 0.211329 0.012552 N\n0.212885 0.788671 0.987448 N\n0.725685 0.342445 0.958244 N\n0.274315 0.657555 0.041756 N\n0.113442 0.870620 0.190149 N\n0.886558 0.129380 0.809851 N\n0.108762 0.905066 0.293520 N\n0.891238 0.094934 0.706480 N\n0.111846 0.928948 0.397742 N\n0.888154 0.071052 0.602258 N\n0.340176 0.514305 0.608954 N\n0.659824 0.485695 0.391046 N\n0.385008 0.642251 0.660777 N\n0.614992 0.357749 0.339223 N\n0.407928 0.752775 0.715106 N\n0.592072 0.247225 0.284894 N\n0.230545 0.250345 0.988696 N\n0.769455 0.749655 0.011304 N\n0.444338 0.225710 0.619865 N\n0.555662 0.774290 0.380135 N\n0.755108 0.584483 0.618373 N\n0.244892 0.415517 0.381627 N\n",
"nsites": 26,
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"elements": [
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"density": 1.6125696263373686,
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"volume": 467.53323018121256,
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"formula_full": "Co2 N24",
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"spacegroup": 2
},
{
"id": "mp-723629",
"created_at": "2022-09-04T14:47:32.119480Z",
"structure_string": "Na2 I2\n1.0\n-2.214514 2.214514 8.363773\n2.214514 -2.214514 8.363773\n2.214514 2.214514 -8.363773\nNa I\n2 2\ndirect\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 I\n0.000000 0.000000 0.000000 I\n",
"nsites": 4,
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"volume": 164.06618850568475,
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"updated_at": "2021-11-28T01:38:14.937000Z",
"spacegroup": 141
},
{
"id": "mp-1022454",
"created_at": "2022-09-04T14:44:42.988005Z",
"structure_string": "Mg12 Zr2 Bi2\n1.0\n5.333948 0.000000 0.000000\n0.000000 6.192552 0.000000\n0.000000 0.000000 11.334437\nMg Zr Bi\n12 2 2\ndirect\n0.500000 0.747537 0.917033 Mg\n0.500000 0.252463 0.917033 Mg\n0.000000 0.258995 0.580510 Mg\n0.000000 0.741005 0.580510 Mg\n0.000000 0.500000 0.830826 Mg\n0.000000 0.000000 0.838033 Mg\n0.500000 0.247537 0.417033 Mg\n0.500000 0.752463 0.417033 Mg\n0.000000 0.758995 0.080510 Mg\n0.000000 0.241005 0.080510 Mg\n0.000000 0.000000 0.330826 Mg\n0.000000 0.500000 0.338033 Mg\n0.500000 0.500000 0.668442 Zr\n0.500000 0.000000 0.168442 Zr\n0.500000 0.000000 0.667609 Bi\n0.500000 0.500000 0.167609 Bi\n",
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{
"id": "mp-1194114",
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"structure_string": "Mg13 Al16\n1.0\n-5.211702 5.211702 5.211702\n5.211702 -5.211702 5.211702\n5.211702 5.211702 -5.211702\nMg Al\n13 16\ndirect\n0.402402 0.687327 0.000000 Mg\n0.715076 0.312673 0.312673 Mg\n0.402402 0.000000 0.687327 Mg\n0.687327 0.402402 0.000000 Mg\n0.000000 0.402402 0.687327 Mg\n0.312673 0.715076 0.312673 Mg\n0.312673 0.312673 0.715076 Mg\n0.000000 0.687327 0.402402 Mg\n0.687327 0.000000 0.402402 Mg\n0.597598 0.597598 0.284924 Mg\n0.284924 0.597598 0.597598 Mg\n0.597598 0.284924 0.597598 Mg\n0.000000 0.000000 0.000000 Mg\n0.366520 0.185762 0.000000 Al\n0.180757 0.814238 0.814238 Al\n0.366520 0.000000 0.185762 Al\n0.185762 0.366520 0.000000 Al\n0.000000 0.366520 0.185762 Al\n0.814238 0.180757 0.814238 Al\n0.814238 0.814238 0.180757 Al\n0.000000 0.185762 0.366520 Al\n0.185762 0.000000 0.366520 Al\n0.633480 0.633480 0.819243 Al\n0.819243 0.633480 0.633480 Al\n0.633480 0.819243 0.633480 Al\n0.656636 0.000000 0.000000 Al\n0.000000 0.656636 0.000000 Al\n0.000000 0.000000 0.656636 Al\n0.343364 0.343364 0.343364 Al\n",
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{
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"structure_string": "Cd24 P16\n1.0\n8.879462 0.000000 0.000000\n0.000000 8.879462 0.000000\n0.000000 0.000000 12.483260\nCd P\n24 16\ndirect\n0.710514 0.000000 0.883078 Cd\n0.500000 0.210514 0.383078 Cd\n0.500000 0.789486 0.383078 Cd\n0.210514 0.500000 0.616922 Cd\n0.789486 0.500000 0.616922 Cd\n0.289486 0.000000 0.883078 Cd\n0.000000 0.710514 0.116922 Cd\n0.000000 0.289486 0.116922 Cd\n0.756402 0.000000 0.150505 Cd\n0.243598 0.000000 0.150505 Cd\n0.000000 0.756402 0.849495 Cd\n0.500000 0.743598 0.650505 Cd\n0.500000 0.256402 0.650505 Cd\n0.743598 0.500000 0.349495 Cd\n0.256402 0.500000 0.349495 Cd\n0.000000 0.243598 0.849495 Cd\n0.500000 0.285577 0.101314 Cd\n0.500000 0.714423 0.101314 Cd\n0.285577 0.500000 0.898686 Cd\n0.785577 0.000000 0.601314 Cd\n0.214423 0.000000 0.601314 Cd\n0.000000 0.785577 0.398686 Cd\n0.000000 0.214423 0.398686 Cd\n0.714423 0.500000 0.898686 Cd\n0.000000 0.500000 0.258469 P\n0.000000 0.500000 0.758469 P\n0.500000 0.000000 0.241531 P\n0.500000 0.000000 0.741531 P\n0.000000 0.000000 0.257292 P\n0.500000 0.500000 0.757292 P\n0.500000 0.500000 0.242708 P\n0.000000 0.000000 0.742708 P\n0.257546 0.742454 0.500000 P\n0.757546 0.757546 0.000000 P\n0.242454 0.242454 0.000000 P\n0.742454 0.257546 0.500000 P\n0.242454 0.757546 0.000000 P\n0.742454 0.742454 0.500000 P\n0.257546 0.257546 0.500000 P\n0.757546 0.242454 0.000000 P\n",
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{
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{
"id": "mp-15700",
"created_at": "2022-09-04T14:40:36.625880Z",
"structure_string": "Zn24 As16\n1.0\n8.440195 0.000000 0.000000\n0.000000 8.440195 0.000000\n0.000000 0.000000 11.929281\nZn As\n24 16\ndirect\n0.500000 0.723765 0.610142 Zn\n0.776235 0.000000 0.110142 Zn\n0.223765 0.000000 0.110142 Zn\n0.000000 0.776235 0.889858 Zn\n0.000000 0.223765 0.889858 Zn\n0.500000 0.276235 0.610142 Zn\n0.723765 0.500000 0.389858 Zn\n0.276235 0.500000 0.389858 Zn\n0.500000 0.779204 0.886010 Zn\n0.720796 0.000000 0.386010 Zn\n0.279204 0.000000 0.386010 Zn\n0.000000 0.720796 0.613990 Zn\n0.000000 0.279204 0.613990 Zn\n0.500000 0.220796 0.886010 Zn\n0.779204 0.500000 0.113990 Zn\n0.220796 0.500000 0.113990 Zn\n0.500000 0.746075 0.146449 Zn\n0.753925 0.000000 0.646449 Zn\n0.246075 0.000000 0.646449 Zn\n0.000000 0.753925 0.353551 Zn\n0.000000 0.246075 0.353551 Zn\n0.500000 0.253925 0.146449 Zn\n0.746075 0.500000 0.853551 Zn\n0.253925 0.500000 0.853551 Zn\n0.500000 0.500000 0.745693 As\n0.000000 0.000000 0.245693 As\n0.000000 0.000000 0.754307 As\n0.500000 0.500000 0.254307 As\n0.500000 0.000000 0.746256 As\n0.500000 0.000000 0.246256 As\n0.000000 0.500000 0.753744 As\n0.000000 0.500000 0.253744 As\n0.752648 0.752648 0.500000 As\n0.747352 0.252648 0.000000 As\n0.252648 0.747352 0.000000 As\n0.247352 0.247352 0.500000 As\n0.747352 0.747352 0.000000 As\n0.752648 0.247352 0.500000 As\n0.247352 0.752648 0.500000 As\n0.252648 0.252648 0.000000 As\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"As"
],
"chemical_system": "As-Zn",
"density": 5.409835488545339,
"density_atomic": 0.047069627508698995,
"volume": 849.8048979165503,
"volume_molar": 12.79411178447724,
"formula_full": "Zn24 As16",
"formula_reduced": "Zn3As2",
"formula_anonymous": "A2B3",
"energy": -110.5403028,
"energy_per_atom": -2.7635075700000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.5403028,
"band_gap": 0.064,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.591000Z",
"spacegroup": 137
},
{
"id": "mp-1016228",
"created_at": "2022-09-04T14:41:04.824983Z",
"structure_string": "Mg3 Co1\n1.0\n3.045493 0.000000 0.000000\n0.000000 4.602405 0.000000\n0.000000 0.000000 5.030919\nMg Co\n3 1\ndirect\n0.000000 0.000000 0.669959 Mg\n0.000000 0.500000 0.315360 Mg\n0.500000 0.500000 0.852429 Mg\n0.500000 0.000000 0.162251 Co\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Co"
],
"chemical_system": "Co-Mg",
"density": 3.1047992344387216,
"density_atomic": 0.05672444140108766,
"volume": 70.51634006788655,
"volume_molar": 10.61648314422102,
"formula_full": "Mg3 Co1",
"formula_reduced": "Mg3Co",
"formula_anonymous": "AB3",
"energy": -11.05382264,
"energy_per_atom": -2.76345566,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.05382264,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1102707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.083000Z",
"spacegroup": 25
}
]
}