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{
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{
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{
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{
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{
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"structure_string": "Ba2 Sr2 Nd2 Cr2 O12\n1.0\n5.926473 0.051773 0.015382\n0.052962 5.898968 -0.011232\n0.023031 -0.014700 8.406912\nBa Sr Nd Cr O\n2 2 2 2 12\ndirect\n0.997716 0.012013 0.247394 Ba\n0.002284 0.987987 0.752606 Ba\n0.499690 0.515825 0.251420 Sr\n0.500310 0.484175 0.748580 Sr\n0.500000 -0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 0.000000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.200936 0.253132 0.974289 O\n0.300110 0.743130 0.526450 O\n0.799064 0.746868 0.025711 O\n0.699890 0.256870 0.473550 O\n0.247201 0.700138 0.972116 O\n0.259939 0.198771 0.522039 O\n0.752799 0.299862 0.027884 O\n0.740061 0.801229 0.477961 O\n0.456532 0.988023 0.273910 O\n0.058718 0.497540 0.224443 O\n0.543468 0.011977 0.726090 O\n0.941282 0.502460 0.775557 O\n",
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{
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"id": "mp-1519309",
"created_at": "2022-09-04T14:45:56.988207Z",
"structure_string": "Ba2 Sr2 Pr2 Nb2 O12\n1.0\n6.075182 0.010327 0.021413\n0.014893 6.135466 -0.025877\n0.036329 -0.030894 8.616754\nBa Sr Pr Nb O\n2 2 2 2 12\ndirect\n0.993550 0.030604 0.250397 Ba\n0.006450 0.969396 0.749603 Ba\n0.509340 0.538515 0.252027 Sr\n0.490660 0.461485 0.747973 Sr\n0.500000 0.000000 -0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.000000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.193592 0.234700 0.958399 O\n0.314187 0.727451 0.547427 O\n0.806408 0.765300 0.041601 O\n0.685813 0.272549 0.452573 O\n0.267354 0.691287 0.951853 O\n0.233787 0.194351 0.534385 O\n0.732646 0.308713 0.048147 O\n0.766213 0.805649 0.465615 O\n0.429245 0.962303 0.270808 O\n0.090316 0.489717 0.228597 O\n0.570755 0.037697 0.729192 O\n0.909684 0.510283 0.771403 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Pr-Sr",
"density": 5.73649367504305,
"density_atomic": 0.06227221218451694,
"volume": 321.1705397704292,
"volume_molar": 9.670670992313513,
"formula_full": "Ba2 Sr2 Pr2 Nb2 O12",
"formula_reduced": "BaSrPrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -163.42801478,
"energy_per_atom": -8.171400739000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.18401478,
"band_gap": 3.0167,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.373000Z",
"spacegroup": 2
},
{
"id": "mp-1516809",
"created_at": "2022-09-04T14:45:58.469817Z",
"structure_string": "K1 Dy1 Sn1 W1 O6\n1.0\n-0.000000 -4.192466 -4.192466\n4.192466 0.000000 -4.192466\n4.192466 -4.192466 0.000000\nK Dy Sn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n-0.000000 -0.000000 0.000000 Dy\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 W\n0.732826 0.267174 0.267174 O\n0.267174 0.732826 0.732826 O\n0.732826 0.267174 0.732826 O\n0.267174 0.732826 0.267174 O\n0.732826 0.732826 0.267174 O\n0.267174 0.267174 0.732826 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Dy",
"Sn",
"W",
"O"
],
"chemical_system": "Dy-K-O-Sn-W",
"density": 6.76186396102622,
"density_atomic": 0.06785179738710236,
"volume": 147.38003096585405,
"volume_molar": 8.875432916895319,
"formula_full": "K1 Dy1 Sn1 W1 O6",
"formula_reduced": "KDySnWO6",
"formula_anonymous": "ABCDE6",
"energy": -77.22736979,
"energy_per_atom": -7.722736979,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.66736979,
"band_gap": 2.5226,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.002000Z",
"spacegroup": 216
}
]
}