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{
"id": "mp-555481",
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},
{
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"structure_string": "Mg4 Cr4 Ni4 P8 O36\n1.0\n6.274368 0.000000 0.000000\n0.000000 7.427145 0.000000\n0.000000 0.000000 14.052585\nMg Cr Ni P O\n4 4 4 8 36\ndirect\n0.250000 0.428405 0.275650 Mg\n0.250000 0.071595 0.775650 Mg\n0.750000 0.571595 0.724350 Mg\n0.750000 0.928405 0.224350 Mg\n0.250000 0.856706 0.382993 Cr\n0.750000 0.143294 0.617007 Cr\n0.750000 0.356706 0.117007 Cr\n0.250000 0.643294 0.882993 Cr\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.750000 0.853815 0.432046 P\n0.250000 0.146185 0.567954 P\n0.250000 0.353815 0.067954 P\n0.750000 0.646185 0.932046 P\n0.250000 0.884518 0.195921 P\n0.750000 0.115482 0.804079 P\n0.750000 0.384518 0.304079 P\n0.250000 0.615482 0.695921 P\n0.538442 0.110842 0.861004 O\n0.038442 0.889158 0.138996 O\n0.461558 0.610842 0.638996 O\n0.961558 0.389158 0.361004 O\n0.461558 0.889158 0.138996 O\n0.961558 0.110842 0.861004 O\n0.538442 0.389158 0.361004 O\n0.038442 0.610842 0.638996 O\n0.750000 0.835860 0.977196 O\n0.250000 0.164140 0.022804 O\n0.250000 0.335860 0.522804 O\n0.750000 0.664140 0.477196 O\n0.250000 0.648059 0.443965 O\n0.750000 0.351941 0.556035 O\n0.750000 0.148059 0.056035 O\n0.250000 0.851941 0.943965 O\n0.250000 0.708774 0.260058 O\n0.750000 0.291226 0.739942 O\n0.750000 0.208774 0.239942 O\n0.250000 0.791226 0.760058 O\n0.937672 0.624366 0.861711 O\n0.437672 0.375634 0.138289 O\n0.062328 0.124366 0.638289 O\n0.562328 0.875634 0.361711 O\n0.062328 0.375634 0.138289 O\n0.562328 0.624366 0.861711 O\n0.937672 0.875634 0.361711 O\n0.437672 0.124366 0.638289 O\n0.250000 0.468294 0.773599 O\n0.750000 0.531706 0.226401 O\n0.750000 0.968294 0.726401 O\n0.250000 0.031706 0.273599 O\n0.250000 0.493629 0.988760 O\n0.750000 0.506371 0.011240 O\n0.750000 0.993629 0.511240 O\n0.250000 0.006371 0.488760 O\n",
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{
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"structure_string": "Ca2 Ni4 O8\n1.0\n5.529697 -3.022061 0.000000\n5.529697 3.022061 0.000000\n3.878096 0.000000 4.966968\nCa Ni O\n2 4 8\ndirect\n0.013804 0.013804 0.013804 Ca\n0.624853 0.624853 0.624853 Ca\n0.233121 0.233121 0.233121 Ni\n0.639101 0.639101 0.113902 Ni\n0.113902 0.639101 0.639101 Ni\n0.639101 0.113902 0.639101 Ni\n0.362981 0.836492 0.362981 O\n0.836492 0.362981 0.362981 O\n0.362981 0.362981 0.836492 O\n0.346508 0.346508 0.346508 O\n0.874138 0.874138 0.874138 O\n0.876981 0.876981 0.449058 O\n0.449058 0.876981 0.876981 O\n0.876981 0.449058 0.876981 O\n",
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"spacegroup": 160
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{
"id": "mp-555583",
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"structure_string": "Zn24 S24\n1.0\n1.926290 -3.336432 0.000000\n1.926290 3.336432 0.000000\n0.000000 0.000000 75.576232\nZn S\n24 24\ndirect\n0.000000 0.000000 0.583332 Zn\n0.666667 0.333333 0.666672 Zn\n0.000000 0.000000 0.333335 Zn\n0.666667 0.333333 0.291685 Zn\n0.333333 0.666667 0.250000 Zn\n0.666667 0.333333 0.083335 Zn\n0.666667 0.333333 0.208327 Zn\n0.333333 0.666667 0.541664 Zn\n0.000000 0.000000 0.708335 Zn\n0.333333 0.666667 0.125003 Zn\n0.000000 0.000000 0.166672 Zn\n0.333333 0.666667 0.833348 Zn\n0.666667 0.333333 0.791670 Zn\n0.000000 0.000000 0.458332 Zn\n0.333333 0.666667 0.749995 Zn\n0.000000 0.000000 0.041685 Zn\n0.666667 0.333333 0.416665 Zn\n0.000000 0.000000 0.958340 Zn\n0.666667 0.333333 0.916670 Zn\n0.333333 0.666667 0.375003 Zn\n0.000000 0.000000 0.874995 Zn\n0.333333 0.666667 0.625015 Zn\n0.666667 0.333333 0.500015 Zn\n0.333333 0.666667 0.999999 Zn\n0.000000 0.000000 0.989551 S\n0.333333 0.666667 0.406246 S\n0.000000 0.000000 0.614606 S\n0.333333 0.666667 0.656247 S\n0.666667 0.333333 0.447887 S\n0.666667 0.333333 0.947941 S\n0.333333 0.666667 0.864577 S\n0.333333 0.666667 0.031274 S\n0.666667 0.333333 0.822942 S\n0.000000 0.000000 0.489606 S\n0.333333 0.666667 0.572886 S\n0.000000 0.000000 0.739576 S\n0.333333 0.666667 0.281274 S\n0.000000 0.000000 0.364577 S\n0.666667 0.333333 0.697914 S\n0.000000 0.000000 0.906219 S\n0.666667 0.333333 0.114577 S\n0.000000 0.000000 0.072914 S\n0.333333 0.666667 0.156247 S\n0.666667 0.333333 0.239550 S\n0.666667 0.333333 0.531246 S\n0.333333 0.666667 0.781219 S\n0.666667 0.333333 0.322915 S\n0.000000 0.000000 0.197913 S\n",
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{
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{
"id": "mp-570489",
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"structure_string": "Ta4 P4 N4 Cl28\n1.0\n11.724911 0.000000 0.000000\n0.000000 6.903638 0.000000\n0.000000 4.189105 14.949177\nTa P N Cl\n4 4 4 28\ndirect\n0.919904 0.020331 0.380317 Ta\n0.580096 0.020331 0.880317 Ta\n0.419904 0.979669 0.119683 Ta\n0.080096 0.979669 0.619683 Ta\n0.070464 0.630637 0.817693 P\n0.929536 0.369363 0.182307 P\n0.570464 0.369363 0.682307 P\n0.429536 0.630637 0.317693 P\n0.604817 0.226695 0.774332 N\n0.104817 0.773305 0.725668 N\n0.395183 0.773305 0.225668 N\n0.895183 0.226695 0.274332 N\n0.900508 0.070982 0.663025 Cl\n0.477939 0.240078 0.958781 Cl\n0.022061 0.240078 0.458781 Cl\n0.977939 0.759922 0.541219 Cl\n0.835330 0.744731 0.347690 Cl\n0.008441 0.777381 0.902416 Cl\n0.099492 0.929018 0.336975 Cl\n0.164670 0.255269 0.652310 Cl\n0.745455 0.075779 0.956223 Cl\n0.754545 0.075779 0.456223 Cl\n0.335330 0.255269 0.152310 Cl\n0.199270 0.466181 0.882141 Cl\n0.991559 0.222619 0.097584 Cl\n0.491559 0.777381 0.402416 Cl\n0.522061 0.759922 0.041219 Cl\n0.245455 0.924221 0.543777 Cl\n0.400508 0.929018 0.836975 Cl\n0.508441 0.222619 0.597584 Cl\n0.300730 0.466181 0.382141 Cl\n0.664670 0.744731 0.847690 Cl\n0.049973 0.567616 0.190488 Cl\n0.599492 0.070982 0.163025 Cl\n0.699270 0.533819 0.617859 Cl\n0.549973 0.432384 0.309512 Cl\n0.254545 0.924221 0.043777 Cl\n0.950027 0.432384 0.809512 Cl\n0.800730 0.533819 0.117859 Cl\n0.450027 0.567616 0.690488 Cl\n",
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{
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"created_at": "2022-09-04T14:45:16.746298Z",
"structure_string": "Sr4 Fe2 Mo2 O12\n1.0\n2.852826 2.852662 -3.947665\n-0.000008 -5.706301 -7.896042\n-2.852834 2.852663 -3.947671\nSr Fe Mo O\n4 2 2 12\ndirect\n0.624997 0.124991 0.624996 Sr\n0.125001 0.624972 0.125001 Sr\n0.375016 0.875004 0.375016 Sr\n0.875020 0.374988 0.875021 Sr\n0.499302 0.500626 0.499302 Fe\n0.999313 0.000653 0.999314 Fe\n0.250324 0.249670 0.250324 Mo\n0.750321 0.749673 0.750321 Mo\n0.127969 0.127921 0.127966 O\n0.627965 0.627910 0.627966 O\n0.872075 0.872083 0.872074 O\n0.372071 0.372068 0.372073 O\n0.374101 0.875307 0.875291 O\n0.874113 0.375299 0.375286 O\n0.126104 0.624556 0.624814 O\n0.626100 0.124558 0.124817 O\n0.875292 0.875307 0.374101 O\n0.375286 0.375299 0.874112 O\n0.624814 0.624556 0.126104 O\n0.124817 0.124559 0.626101 O\n",
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{
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"energy": -118.38521265999998,
"energy_per_atom": -9.865434388333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.88921266,
"band_gap": 1.6628999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.870000Z",
"spacegroup": 15
}
]
}