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{
"id": "mp-1147631",
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"structure_string": "Li1 Cu1 O1 F1\n1.0\n2.794498 0.000000 0.000000\n0.000000 2.794498 0.000000\n0.000000 0.000000 4.988393\nLi Cu O F\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 F\n",
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{
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"structure_string": "Li20 Zn14 P16 S64\n1.0\n9.208363 0.000000 0.000000\n0.000000 11.617833 0.000000\n0.000000 0.009788 23.230959\nLi Zn P S\n20 14 16 64\ndirect\n0.251401 0.122300 0.059957 Li\n0.751401 0.877700 0.940043 Li\n0.000016 0.376767 0.062133 Li\n0.998549 0.373555 0.813124 Li\n0.999536 0.374846 0.562558 Li\n0.999028 0.375320 0.312632 Li\n0.998185 0.873227 0.063411 Li\n0.003750 0.875654 0.810596 Li\n0.498185 0.126773 0.936589 Li\n0.999650 0.875107 0.562433 Li\n0.498274 0.123996 0.686739 Li\n0.998274 0.876004 0.313261 Li\n0.499650 0.124893 0.437567 Li\n0.503750 0.124346 0.189404 Li\n0.500016 0.623233 0.937867 Li\n0.499028 0.624680 0.687368 Li\n0.499536 0.625154 0.437442 Li\n0.498549 0.626445 0.186876 Li\n0.000580 0.126621 0.936270 Li\n0.500580 0.873379 0.063730 Li\n0.000103 0.626143 0.187477 Zn\n0.006689 0.623329 0.938853 Zn\n0.000588 0.625398 0.687077 Zn\n0.000337 0.625069 0.437479 Zn\n0.994521 0.125770 0.187924 Zn\n0.506689 0.376671 0.061147 Zn\n0.000061 0.124588 0.687871 Zn\n0.500103 0.373857 0.812523 Zn\n0.000420 0.124904 0.437615 Zn\n0.500337 0.374931 0.562521 Zn\n0.500588 0.374602 0.312923 Zn\n0.494521 0.874230 0.812076 Zn\n0.500420 0.875096 0.562385 Zn\n0.500061 0.875412 0.312129 Zn\n0.247609 0.374365 0.187496 P\n0.253259 0.375489 0.939709 P\n0.249900 0.374938 0.687615 P\n0.249978 0.375043 0.437523 P\n0.252620 0.871370 0.187853 P\n0.246685 0.878649 0.935516 P\n0.746685 0.121351 0.064484 P\n0.249888 0.874789 0.687149 P\n0.752620 0.128630 0.812147 P\n0.250167 0.874958 0.437479 P\n0.750167 0.125042 0.562521 P\n0.749888 0.125211 0.312851 P\n0.753259 0.624511 0.060291 P\n0.747609 0.625635 0.812504 P\n0.749978 0.624957 0.562477 P\n0.749900 0.625062 0.312385 P\n0.362568 0.769304 0.133189 S\n0.370999 0.771049 0.883834 S\n0.365049 0.770659 0.631579 S\n0.364982 0.770974 0.381765 S\n0.370937 0.271142 0.132073 S\n0.365259 0.271625 0.882863 S\n0.869059 0.518127 0.006241 S\n0.364216 0.270923 0.631645 S\n0.866338 0.522882 0.757863 S\n0.364362 0.270521 0.381792 S\n0.864848 0.520759 0.506834 S\n0.864581 0.520851 0.256655 S\n0.870328 0.021061 0.009598 S\n0.862950 0.020790 0.756441 S\n0.864671 0.020740 0.506762 S\n0.863635 0.020479 0.257187 S\n0.132621 0.267310 0.990625 S\n0.135084 0.263771 0.739753 S\n0.135251 0.263743 0.489695 S\n0.135095 0.262392 0.239635 S\n0.134824 0.766342 0.989468 S\n0.136387 0.762724 0.739312 S\n0.630830 0.014264 0.863855 S\n0.135321 0.763607 0.489664 S\n0.635399 0.013454 0.614571 S\n0.127943 0.767189 0.240168 S\n0.635081 0.013698 0.364810 S\n0.627756 0.018187 0.116138 S\n0.634679 0.514350 0.864691 S\n0.635412 0.513562 0.614716 S\n0.634945 0.513724 0.364622 S\n0.636786 0.515667 0.113433 S\n0.366338 0.477118 0.242137 S\n0.369059 0.481873 0.993759 S\n0.364581 0.479149 0.743345 S\n0.364848 0.479241 0.493166 S\n0.362950 0.979210 0.243559 S\n0.370328 0.978939 0.990402 S\n0.870999 0.228951 0.116166 S\n0.363635 0.979521 0.742813 S\n0.862568 0.230696 0.866811 S\n0.364671 0.979260 0.493238 S\n0.864982 0.229026 0.618235 S\n0.865050 0.229341 0.368421 S\n0.865259 0.728375 0.117137 S\n0.870937 0.728858 0.867927 S\n0.864362 0.729479 0.618208 S\n0.864216 0.729077 0.368355 S\n0.134679 0.485650 0.135309 S\n0.136786 0.484333 0.886567 S\n0.134945 0.486276 0.635378 S\n0.135412 0.486438 0.385284 S\n0.130830 0.985736 0.136145 S\n0.127756 0.981813 0.883862 S\n0.634824 0.233658 0.010532 S\n0.135081 0.986302 0.635190 S\n0.627943 0.232811 0.759832 S\n0.135399 0.986546 0.385429 S\n0.635321 0.236393 0.510336 S\n0.636387 0.237276 0.260688 S\n0.632621 0.732690 0.009375 S\n0.635095 0.737608 0.760365 S\n0.635251 0.736257 0.510305 S\n0.635084 0.736229 0.260247 S\n",
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"elements": [
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"formula_full": "Li20 Zn14 P16 S64",
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},
{
"id": "mp-1147629",
"created_at": "2022-09-04T14:43:40.133338Z",
"structure_string": "Cu3 P1 F12\n1.0\n6.207012 0.000000 -2.194510\n-3.103506 5.375431 -2.194510\n0.000000 0.000000 6.583531\nCu P F\n3 1 12\ndirect\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 P\n0.500000 0.250000 0.750000 F\n0.786370 0.786370 0.000000 F\n0.786370 0.000000 0.786370 F\n0.213630 0.000000 0.213630 F\n0.000000 0.213630 0.213630 F\n0.213630 0.213630 0.000000 F\n0.000000 0.786370 0.786370 F\n0.500000 0.750000 0.250000 F\n0.750000 0.500000 0.250000 F\n0.250000 0.500000 0.750000 F\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
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{
"id": "mp-1147628",
"created_at": "2022-09-04T14:44:16.350461Z",
"structure_string": "Na1 I1 O2\n1.0\n4.268592 0.000000 0.000000\n0.000000 4.268592 0.000000\n0.000000 0.000000 3.614265\nNa I O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 I\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
"id": "mp-1147627",
"created_at": "2022-09-04T14:48:15.152811Z",
"structure_string": "Li10 Zn7 P8 S32\n1.0\n9.205077 0.000000 0.000000\n-0.005587 11.621771 0.000000\n-0.007900 -0.004036 11.631482\nLi Zn P S\n10 7 8 32\ndirect\n0.751585 0.998901 0.244917 Li\n0.494575 0.000414 0.996718 Li\n0.499224 0.000127 0.503133 Li\n0.005964 0.252683 0.248174 Li\n0.003402 0.748576 0.249048 Li\n0.496247 0.500392 0.999839 Li\n0.499485 0.499717 0.500382 Li\n0.999206 0.247714 0.751254 Li\n0.002222 0.750804 0.751671 Li\n0.005552 0.999957 0.997184 Li\n0.007369 0.998999 0.502693 Zn\n0.494770 0.250851 0.250625 Zn\n0.493918 0.747856 0.247592 Zn\n0.998931 0.499222 0.000205 Zn\n0.000996 0.500609 0.499964 Zn\n0.498721 0.249576 0.751474 Zn\n0.498870 0.752045 0.750905 Zn\n0.752636 0.250313 0.996329 P\n0.746925 0.749473 0.004879 P\n0.747543 0.250017 0.498875 P\n0.752903 0.750752 0.499985 P\n0.249621 0.003678 0.251564 P\n0.249394 0.500107 0.250321 P\n0.250425 0.995957 0.748709 P\n0.249809 0.499900 0.749772 P\n0.865744 0.639814 0.394985 S\n0.863277 0.361343 0.104426 S\n0.634236 0.853776 0.891985 S\n0.635117 0.146064 0.610379 S\n0.863604 0.140718 0.895575 S\n0.864980 0.862606 0.604154 S\n0.635486 0.354415 0.387037 S\n0.629852 0.642914 0.112301 S\n0.864583 0.640718 0.899776 S\n0.866614 0.359064 0.601551 S\n0.628332 0.354894 0.892182 S\n0.634494 0.648210 0.609200 S\n0.133427 0.104593 0.144223 S\n0.135752 0.895838 0.361519 S\n0.366578 0.891899 0.147410 S\n0.371738 0.109433 0.357635 S\n0.136022 0.603829 0.138360 S\n0.135557 0.396155 0.362129 S\n0.369966 0.888854 0.642669 S\n0.364345 0.110106 0.852093 S\n0.138712 0.104462 0.637754 S\n0.137584 0.893935 0.856738 S\n0.363177 0.388768 0.145942 S\n0.363372 0.611200 0.355409 S\n0.134475 0.604222 0.638728 S\n0.134633 0.395974 0.860876 S\n0.364774 0.388591 0.645764 S\n0.364918 0.611492 0.853216 S\n0.870310 0.138715 0.395330 S\n0.868697 0.858033 0.105952 S\n0.630055 0.853761 0.388365 S\n0.629298 0.146966 0.110129 S\n",
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{
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"structure_string": "K12 Zn2 Se8\n1.0\n5.150548 -8.921011 0.000000\n5.150548 8.921011 0.000000\n0.000000 0.000000 7.981021\nK Zn Se\n12 2 8\ndirect\n0.852941 0.705883 0.546764 K\n0.294117 0.147059 0.546764 K\n0.852941 0.147059 0.546764 K\n0.147059 0.294117 0.046764 K\n0.705883 0.852941 0.046764 K\n0.147059 0.852941 0.046764 K\n0.473062 0.946125 0.365507 K\n0.053875 0.526938 0.365507 K\n0.473062 0.526938 0.365507 K\n0.526938 0.053875 0.865507 K\n0.946125 0.473062 0.865507 K\n0.526938 0.473062 0.865507 K\n0.666667 0.333333 0.250273 Zn\n0.333333 0.666667 0.750273 Zn\n0.666667 0.333333 0.570818 Se\n0.333333 0.666667 0.070818 Se\n0.803282 0.606565 0.150596 Se\n0.393435 0.196718 0.150596 Se\n0.803282 0.196718 0.150596 Se\n0.196718 0.393435 0.650596 Se\n0.606565 0.803282 0.650596 Se\n0.196718 0.803282 0.650596 Se\n",
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{
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{
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{
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"structure_string": "K2 La2 Mo2 O10\n1.0\n5.868230 0.000000 0.000000\n0.000000 5.868230 0.000000\n0.000000 0.000000 8.158195\nK La Mo O\n2 2 2 10\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.500000 La\n0.000000 0.500000 0.741421 Mo\n0.500000 0.000000 0.258579 Mo\n0.000000 0.500000 0.960239 O\n0.500000 0.000000 0.039761 O\n0.779930 0.720070 0.672915 O\n0.220070 0.279930 0.672915 O\n0.720070 0.779930 0.327085 O\n0.220070 0.720070 0.672915 O\n0.779930 0.279930 0.672915 O\n0.720070 0.220070 0.327085 O\n0.279930 0.220070 0.327085 O\n0.279930 0.779930 0.327085 O\n",
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"formula_full": "K2 La2 Mo2 O10",
"formula_reduced": "KLaMoO5",
"formula_anonymous": "ABCD5",
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"total_magnetization": 1.12e-05,
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"updated_at": "2021-11-28T01:37:51.015000Z",
"spacegroup": 129
},
{
"id": "mp-1147622",
"created_at": "2022-09-04T14:47:56.942399Z",
"structure_string": "In2 S4\n1.0\n0.000000 4.012973 4.012973\n4.012973 0.000000 4.012973\n4.012973 4.012973 0.000000\nIn S\n2 4\ndirect\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 In\n0.125000 0.125000 0.125000 S\n0.625000 0.125000 0.125000 S\n0.125000 0.625000 0.125000 S\n0.125000 0.125000 0.625000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"In",
"S"
],
"chemical_system": "In-S",
"density": 4.598087517714058,
"density_atomic": 0.046421860431034,
"volume": 129.2494515361748,
"volume_molar": 12.972639838394048,
"formula_full": "In2 S4",
"formula_reduced": "InS2",
"formula_anonymous": "AB2",
"energy": -21.01128496,
"energy_per_atom": -3.501880826666667,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.99928496,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0021686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.913000Z",
"spacegroup": 227
},
{
"id": "mp-1147621",
"created_at": "2022-09-04T14:44:59.078053Z",
"structure_string": "Li6 In2 Br12\n1.0\n5.916653 3.430551 0.000000\n-5.916653 3.430551 0.000000\n0.000000 2.376821 13.063992\nLi In Br\n6 2 12\ndirect\n0.660508 0.821112 0.000387 Li\n0.593002 0.406998 0.250000 Li\n0.178888 0.339492 0.499613 Li\n0.821112 0.660508 0.500387 Li\n0.406998 0.593002 0.750000 Li\n0.339492 0.178888 0.999613 Li\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.631628 0.139089 0.117885 Br\n0.949089 0.777891 0.119442 Br\n0.291084 0.459633 0.119157 Br\n0.540367 0.708916 0.380843 Br\n0.222109 0.050911 0.380558 Br\n0.860911 0.368372 0.382115 Br\n0.139089 0.631628 0.617885 Br\n0.459633 0.291084 0.619157 Br\n0.777891 0.949089 0.619442 Br\n0.708916 0.540367 0.880843 Br\n0.050911 0.222109 0.880558 Br\n0.368372 0.860911 0.882115 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"In",
"Br"
],
"chemical_system": "Br-In-Li",
"density": 3.851715723433905,
"density_atomic": 0.03771239505099478,
"volume": 530.3296163756229,
"volume_molar": 15.96859799505401,
"formula_full": "Li6 In2 Br12",
"formula_reduced": "Li3InBr6",
"formula_anonymous": "AB3C6",
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"updated_at": "2021-11-28T01:36:47.404000Z",
"spacegroup": 15
},
{
"id": "mp-1147619",
"created_at": "2022-09-04T14:46:58.408552Z",
"structure_string": "Li6 Y2 Br12\n1.0\n5.992969 3.494484 0.000000\n-5.992969 3.494484 0.000000\n0.000000 2.250781 13.210882\nLi Y Br\n6 2 12\ndirect\n0.679407 0.839768 0.999457 Li\n0.092420 0.907580 0.750000 Li\n0.160232 0.320593 0.500543 Li\n0.839768 0.679407 0.499457 Li\n0.907580 0.092420 0.250000 Li\n0.320593 0.160232 0.000543 Li\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.365840 0.877924 0.880868 Br\n0.715232 0.555516 0.879005 Br\n0.040104 0.200573 0.881231 Br\n0.799427 0.959896 0.618769 Br\n0.444484 0.284768 0.620995 Br\n0.122076 0.634160 0.619132 Br\n0.877924 0.365840 0.380868 Br\n0.200573 0.040104 0.381231 Br\n0.555516 0.715232 0.379005 Br\n0.959896 0.799427 0.118769 Br\n0.284768 0.444484 0.120995 Br\n0.634160 0.122076 0.119132 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Y",
"Br"
],
"chemical_system": "Br-Li-Y",
"density": 3.536064509427429,
"density_atomic": 0.03614457304173494,
"volume": 553.3334140344296,
"volume_molar": 16.66125853263347,
"formula_full": "Li6 Y2 Br12",
"formula_reduced": "Li3YBr6",
"formula_anonymous": "AB3C6",
"energy": -84.07579008,
"energy_per_atom": -4.203789504,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -77.66779008,
"band_gap": 4.1363,
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"total_magnetization": 0.0002016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.980000Z",
"spacegroup": 15
}
]
}