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{
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{
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{
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"structure_string": "Rb2 Li1 Ta1 I6\n1.0\n0.000000 5.841092 5.841092\n5.841092 0.000000 5.841092\n5.841092 5.841092 0.000000\nRb Li Ta I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.756336 0.243664 0.243664 I\n0.243664 0.243664 0.756336 I\n0.243664 0.756336 0.756336 I\n0.243664 0.756336 0.243664 I\n0.756336 0.243664 0.756336 I\n0.756336 0.756336 0.243664 I\n",
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{
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"structure_string": "Ca4 Cr4 O12\n1.0\n5.333433 -0.000020 -0.000008\n-0.000022 5.472255 -0.000031\n-0.000013 -0.000034 7.548760\nCa Cr O\n4 4 12\ndirect\n0.992129 0.044913 0.250018 Ca\n0.492462 0.454983 0.749985 Ca\n0.507855 0.544755 0.249979 Ca\n0.007539 0.955139 0.750011 Ca\n0.499988 0.000226 0.999990 Cr\n0.000123 0.500173 0.000023 Cr\n0.999976 0.500131 0.500002 Cr\n0.499880 0.000023 0.499983 Cr\n0.922847 0.521315 0.749990 O\n0.422602 0.978573 0.250010 O\n0.577130 0.021228 0.750011 O\n0.077367 0.478658 0.249990 O\n0.712290 0.297009 0.460072 O\n0.212238 0.202933 0.539857 O\n0.787743 0.797012 0.039937 O\n0.287806 0.702983 0.960140 O\n0.712247 0.297013 0.039916 O\n0.212182 0.202979 0.960148 O\n0.287824 0.702980 0.539868 O\n0.787770 0.796974 0.460068 O\n",
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{
"id": "mp-1519487",
"created_at": "2022-09-04T14:47:02.262423Z",
"structure_string": "Na1 Hf1 Nb1 Sn1 O6\n1.0\n0.000000 -4.078777 -4.078777\n4.078777 -0.000000 -4.078777\n4.078777 -4.078777 -0.000000\nNa Hf Nb Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Sn\n0.746132 0.253868 0.253868 O\n0.253868 0.746132 0.746132 O\n0.746132 0.253868 0.746132 O\n0.253868 0.746132 0.253868 O\n0.746132 0.746132 0.253868 O\n0.253868 0.253868 0.746132 O\n",
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{
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"structure_string": "H14 Br2 O6\n1.0\n6.215500 0.000000 0.000000\n0.174822 6.314162 0.000000\n2.659400 0.362939 5.936762\nH Br O\n14 2 6\ndirect\n0.784257 0.472788 0.189724 H\n0.040600 0.503157 0.180443 H\n0.310767 0.899975 0.363884 H\n0.472476 0.049436 0.155916 H\n0.558305 0.728439 0.707844 H\n0.703404 0.710995 0.441185 H\n0.713861 0.998523 0.557211 H\n0.857791 0.135367 0.690090 H\n0.831056 0.268308 0.459565 H\n0.080462 0.747706 0.701559 H\n0.990000 0.650668 0.534607 H\n0.267978 0.243823 0.705284 H\n0.269773 0.453295 0.544469 H\n0.343738 0.195704 0.432304 H\n0.460866 0.541421 0.010833 Br\n0.971927 0.034606 0.941766 Br\n0.871426 0.485573 0.285568 O\n0.334148 0.048816 0.298812 O\n0.614817 0.811721 0.556865 O\n0.775086 0.152190 0.584079 O\n0.131840 0.670762 0.561019 O\n0.353289 0.312386 0.550066 O\n",
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{
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{
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{
"id": "mp-1221130",
"created_at": "2022-09-04T14:47:11.978162Z",
"structure_string": "Na4 Li16 H40 N20\n1.0\n5.077443 0.000000 0.000000\n0.000000 5.077443 0.000000\n2.538722 2.538722 28.456802\nNa Li H N\n4 16 40 20\ndirect\n0.950333 0.450333 0.099334 Na\n0.349996 0.849996 0.300008 Na\n0.750004 0.250004 0.499992 Na\n0.149667 0.649667 0.700666 Na\n0.901589 0.401589 0.196822 Li\n0.301585 0.801585 0.396830 Li\n0.701590 0.201590 0.596821 Li\n0.100226 0.600226 0.799547 Li\n0.503300 0.003300 0.993399 Li\n0.999774 0.499774 0.000453 Li\n0.398410 0.898410 0.203179 Li\n0.798415 0.298415 0.403170 Li\n0.198411 0.698411 0.603178 Li\n0.596700 0.096700 0.806601 Li\n0.001914 0.001914 0.996172 Li\n0.399995 0.399995 0.200010 Li\n0.800000 0.800000 0.400000 Li\n0.200005 0.200005 0.599990 Li\n0.598086 0.598086 0.803828 Li\n0.550000 0.050000 0.900000 Li\n0.088534 0.840584 0.154609 H\n0.488479 0.240549 0.354611 H\n0.888455 0.640558 0.554596 H\n0.291133 0.037434 0.756228 H\n0.686343 0.432089 0.950033 H\n0.756856 0.004807 0.154609 H\n0.156909 0.404839 0.354611 H\n0.556948 0.804846 0.554596 H\n0.952640 0.206339 0.756228 H\n0.363624 0.617877 0.950033 H\n0.562566 0.647360 0.043772 H\n0.959442 0.043052 0.245404 H\n0.359451 0.443091 0.445389 H\n0.759416 0.843144 0.645391 H\n0.167911 0.236376 0.849967 H\n0.393661 0.308867 0.043772 H\n0.795154 0.711545 0.245404 H\n0.195161 0.111521 0.445389 H\n0.595193 0.511466 0.645391 H\n0.982123 0.913657 0.849967 H\n0.327900 0.679735 0.131053 H\n0.727893 0.079715 0.331058 H\n0.127881 0.479775 0.531039 H\n0.528107 0.871142 0.733263 H\n0.927133 0.272566 0.926416 H\n0.541047 0.189212 0.131053 H\n0.941049 0.589227 0.331058 H\n0.341081 0.989186 0.531039 H\n0.738630 0.395595 0.733263 H\n0.146451 0.801018 0.926416 H\n0.728858 0.861370 0.066737 H\n0.120225 0.258919 0.268961 H\n0.520285 0.658950 0.468942 H\n0.920265 0.058953 0.668947 H\n0.327434 0.453549 0.873584 H\n0.204405 0.071893 0.066737 H\n0.610814 0.472119 0.268961 H\n0.010773 0.872108 0.468942 H\n0.410788 0.272100 0.668947 H\n0.798982 0.672867 0.873584 H\n0.184497 0.662783 0.158837 N\n0.584410 0.063041 0.358886 N\n0.984412 0.463052 0.558868 N\n0.383840 0.858350 0.760989 N\n0.778655 0.252414 0.953368 N\n0.656666 0.178380 0.158837 N\n0.056704 0.578073 0.358886 N\n0.456720 0.978080 0.558868 N\n0.855172 0.380662 0.760989 N\n0.267976 0.794218 0.953368 N\n0.741650 0.744828 0.039011 N\n0.136948 0.143280 0.241132 N\n0.536959 0.543296 0.441114 N\n0.937217 0.943334 0.641163 N\n0.347586 0.332024 0.846632 N\n0.219338 0.216160 0.039011 N\n0.621920 0.615588 0.241132 N\n0.021927 0.015590 0.441114 N\n0.421620 0.415503 0.641163 N\n0.805782 0.821345 0.846632 N\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N-Na",
"density": 1.184846070568232,
"density_atomic": 0.1090470149139964,
"volume": 733.6285185164829,
"volume_molar": 5.522517755070657,
"formula_full": "Na4 Li16 H40 N20",
"formula_reduced": "NaLi4(H2N)5",
"formula_anonymous": "AB4C5D10",
"energy": -383.46823408,
"energy_per_atom": -4.793352926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.24823408,
"band_gap": 2.6774,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.936000Z",
"spacegroup": 82
},
{
"id": "mp-1193881",
"created_at": "2022-09-04T14:47:12.698523Z",
"structure_string": "K4 Zn4 Br12 O8\n1.0\n7.347935 0.000000 0.000000\n0.000000 8.960383 0.000000\n0.000000 0.000000 13.544462\nK Zn Br O\n4 4 12 8\ndirect\n0.896719 0.468380 0.092010 K\n0.396719 0.031620 0.907990 K\n0.103281 0.968380 0.407990 K\n0.603281 0.531620 0.592010 K\n0.326520 0.475406 0.912304 Zn\n0.826520 0.024594 0.087696 Zn\n0.673480 0.975406 0.587696 Zn\n0.173480 0.524594 0.412304 Zn\n0.353632 0.341037 0.764201 Br\n0.853632 0.158963 0.235799 Br\n0.646368 0.841037 0.735799 Br\n0.146368 0.658963 0.264201 Br\n0.403248 0.356425 0.062320 Br\n0.903248 0.143575 0.937680 Br\n0.596752 0.856425 0.437680 Br\n0.096752 0.643575 0.562320 Br\n0.164677 0.700580 0.918807 Br\n0.664677 0.799420 0.081193 Br\n0.835323 0.200580 0.581193 Br\n0.335323 0.299420 0.418807 Br\n0.741160 0.519257 0.876444 O\n0.241160 0.980743 0.123556 O\n0.258840 0.019257 0.623556 O\n0.758840 0.480743 0.376444 O\n0.823164 0.480229 0.801331 O\n0.323164 0.019771 0.198669 O\n0.176836 0.980229 0.698669 O\n0.676836 0.519771 0.301331 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Zn",
"Br",
"O"
],
"chemical_system": "Br-K-O-Zn",
"density": 2.8021742391448954,
"density_atomic": 0.031398174079359006,
"volume": 891.771602043797,
"volume_molar": 19.179907547423035,
"formula_full": "K4 Zn4 Br12 O8",
"formula_reduced": "KZnBr3O2",
"formula_anonymous": "ABC2D3",
"energy": -93.82061068,
"energy_per_atom": -3.3507360957142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.53261068,
"band_gap": 0.0431999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0143857,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.940000Z",
"spacegroup": 19
}
]
}