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{
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{
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{
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"structure_string": "Tm6 Mn6 O18\n1.0\n3.072131 -5.321086 0.000000\n3.072131 5.321086 0.000000\n0.000000 0.000000 11.489851\nTm Mn O\n6 6 18\ndirect\n0.666667 0.333333 0.728014 Tm\n0.000000 0.000000 0.771913 Tm\n0.333333 0.666667 0.228014 Tm\n0.666667 0.333333 0.228014 Tm\n0.000000 0.000000 0.271913 Tm\n0.333333 0.666667 0.728014 Tm\n0.666622 0.666622 0.997194 Mn\n0.000000 0.333378 0.997194 Mn\n0.000000 0.666622 0.497194 Mn\n0.333378 0.000000 0.997194 Mn\n0.666622 0.000000 0.497194 Mn\n0.333378 0.333378 0.497194 Mn\n0.666667 0.333333 0.519377 O\n0.640025 0.640025 0.831484 O\n0.359975 0.000000 0.831484 O\n0.693602 0.000000 0.663081 O\n0.000000 0.359975 0.831484 O\n0.333333 0.666667 0.519377 O\n0.000000 0.306398 0.163081 O\n0.359975 0.359975 0.331484 O\n0.000000 0.640025 0.331484 O\n0.306398 0.306398 0.663081 O\n0.693602 0.693602 0.163081 O\n0.000000 0.000000 0.971025 O\n0.306398 0.000000 0.163081 O\n0.333333 0.666667 0.019377 O\n0.000000 0.693602 0.663081 O\n0.640025 0.000000 0.331484 O\n0.000000 0.000000 0.471025 O\n0.666667 0.333333 0.019377 O\n",
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{
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"updated_at": "2021-11-28T01:35:14.342000Z",
"spacegroup": 62
},
{
"id": "mp-1196852",
"created_at": "2022-09-04T14:41:16.934462Z",
"structure_string": "Pr4 H40 N4 Cl8 O32\n1.0\n12.155357 0.000000 0.000000\n0.000000 6.603569 0.000000\n-0.664144 0.000000 12.705703\nPr H N Cl O\n4 40 4 8 32\ndirect\n0.500000 0.718303 0.250000 Pr\n0.500000 0.281697 0.750000 Pr\n0.000000 0.256371 0.250000 Pr\n0.000000 0.743629 0.750000 Pr\n0.546131 0.099453 0.102783 H\n0.453869 0.099453 0.397217 H\n0.453869 0.900547 0.897217 H\n0.546131 0.900547 0.602783 H\n0.587928 0.154344 0.217747 H\n0.412072 0.154344 0.282253 H\n0.412072 0.845656 0.782253 H\n0.587928 0.845656 0.717747 H\n0.714587 0.584088 0.126501 H\n0.285413 0.584088 0.373499 H\n0.285413 0.415912 0.873499 H\n0.714587 0.415912 0.626501 H\n0.620148 0.599475 0.037412 H\n0.379852 0.599475 0.462588 H\n0.379852 0.400525 0.962588 H\n0.620148 0.400525 0.537412 H\n0.218026 0.364442 0.137985 H\n0.781974 0.364442 0.362015 H\n0.781974 0.635558 0.862015 H\n0.218026 0.635558 0.637985 H\n0.121951 0.405004 0.050696 H\n0.878049 0.405004 0.449304 H\n0.878049 0.594996 0.949304 H\n0.121951 0.594996 0.550696 H\n0.988387 0.848695 0.127903 H\n0.011613 0.848695 0.372097 H\n0.011613 0.151305 0.872097 H\n0.988387 0.151305 0.627903 H\n0.101898 0.944190 0.092985 H\n0.898102 0.944190 0.407015 H\n0.898102 0.055810 0.907015 H\n0.101898 0.055810 0.592985 H\n0.780798 0.999789 0.230897 H\n0.219202 0.999789 0.269103 H\n0.219202 0.000211 0.769103 H\n0.780798 0.000211 0.730897 H\n0.780463 0.108432 0.120507 H\n0.219537 0.108432 0.379493 H\n0.219537 0.891568 0.879493 H\n0.780463 0.891568 0.620507 H\n0.313582 0.850442 0.087427 N\n0.686418 0.850442 0.412573 N\n0.686418 0.149558 0.912573 N\n0.313582 0.149558 0.587427 N\n0.390887 0.374846 0.147790 Cl\n0.609113 0.374846 0.352210 Cl\n0.609113 0.625154 0.852210 Cl\n0.390887 0.625154 0.647790 Cl\n0.893213 0.561818 0.117656 Cl\n0.106787 0.561818 0.382344 Cl\n0.106787 0.438182 0.882344 Cl\n0.893213 0.438182 0.617656 Cl\n0.409503 0.818982 0.055805 O\n0.590497 0.818982 0.444195 O\n0.590497 0.181018 0.944195 O\n0.409503 0.181018 0.555805 O\n0.233830 0.897947 0.025869 O\n0.766170 0.897947 0.474131 O\n0.766170 0.102053 0.974131 O\n0.233830 0.102053 0.525869 O\n0.300227 0.829903 0.185846 O\n0.699773 0.829903 0.314154 O\n0.699773 0.170097 0.814154 O\n0.300227 0.170097 0.685846 O\n0.576463 0.039385 0.168520 O\n0.423537 0.039385 0.331480 O\n0.423537 0.960615 0.831480 O\n0.576463 0.960615 0.668520 O\n0.633765 0.595833 0.114543 O\n0.366235 0.595833 0.385457 O\n0.366235 0.404167 0.885457 O\n0.633765 0.404167 0.614543 O\n0.136825 0.369640 0.125554 O\n0.863175 0.369640 0.374446 O\n0.863175 0.630360 0.874446 O\n0.136825 0.630360 0.625554 O\n0.033660 0.972552 0.129435 O\n0.966340 0.972552 0.370565 O\n0.966340 0.027448 0.870565 O\n0.033660 0.027448 0.629435 O\n0.819926 0.100677 0.190150 O\n0.180074 0.100677 0.309850 O\n0.180074 0.899323 0.809850 O\n0.819926 0.899323 0.690150 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Pr",
"density": 2.369954343381587,
"density_atomic": 0.08628544320884038,
"volume": 1019.8707537146191,
"volume_molar": 6.979324131678103,
"formula_full": "Pr4 H40 N4 Cl8 O32",
"formula_reduced": "PrH10N(ClO4)2",
"formula_anonymous": "ABC2D8E10",
"energy": -492.9464454800001,
"energy_per_atom": -5.601664153181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.05044548,
"band_gap": 3.6505,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0837348,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.951000Z",
"spacegroup": 13
},
{
"id": "mp-30883",
"created_at": "2022-09-04T14:41:16.935572Z",
"structure_string": "V4 Zn5\n1.0\n-4.456015 4.456015 1.591476\n4.456015 -4.456015 1.591476\n4.456015 4.456015 -1.591476\nV Zn\n4 5\ndirect\n0.000000 0.344368 0.344368 V\n0.000000 0.655632 0.655632 V\n0.655632 0.000000 0.655632 V\n0.344368 0.000000 0.344368 V\n0.000000 0.000000 0.000000 Zn\n0.329715 0.329715 0.659430 Zn\n0.670285 0.670285 0.340570 Zn\n0.670285 0.329715 0.000000 Zn\n0.329715 0.670285 0.000000 Zn\n",
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"elements": [
"V",
"Zn"
],
"chemical_system": "V-Zn",
"density": 6.973256469155729,
"density_atomic": 0.07120149888493973,
"volume": 126.40183340162304,
"volume_molar": 8.457884811851596,
"formula_full": "V4 Zn5",
"formula_reduced": "V4Zn5",
"formula_anonymous": "A4B5",
"energy": -43.05185655,
"energy_per_atom": -4.783539616666666,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -43.05185655,
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"updated_at": "2021-11-28T01:35:25.403000Z",
"spacegroup": 139
}
]
}