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{
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"results": [
{
"id": "mp-1110585",
"created_at": "2022-09-04T14:39:46.933816Z",
"structure_string": "Rb2 Pd1 Au1 F6\n1.0\n0.000000 4.445493 4.445493\n4.445493 0.000000 4.445493\n4.445493 4.445493 0.000000\nRb Pd Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Au\n0.238216 0.238216 0.761784 F\n0.238216 0.761784 0.761784 F\n0.761784 0.761784 0.238216 F\n0.238216 0.761784 0.238216 F\n0.761784 0.238216 0.761784 F\n0.761784 0.238216 0.238216 F\n",
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{
"id": "mp-1147545",
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"structure_string": "Rb2 Pd2 C8 Br2\n1.0\n-3.722410 3.722410 5.389970\n3.722410 -3.722410 5.389970\n3.722410 3.722410 -5.389970\nRb Pd C Br\n2 2 8 2\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.190384 0.190384 0.380767 C\n0.809617 0.809616 0.619233 C\n0.190384 0.809616 0.000000 C\n0.809616 0.190384 0.000000 C\n0.690610 0.690610 0.381220 C\n0.309390 0.309390 0.618780 C\n0.690610 0.309390 0.000000 C\n0.309390 0.690610 0.000000 C\n0.743232 0.743232 0.000000 Br\n0.256768 0.256768 0.000000 Br\n",
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"elements": [
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],
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"volume": 298.740945886291,
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"formula_full": "Rb2 Pd2 C8 Br2",
"formula_reduced": "RbPdC4Br",
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"updated_at": "2021-11-28T01:37:17.123000Z",
"spacegroup": 139
},
{
"id": "mp-567948",
"created_at": "2022-09-04T14:46:54.459877Z",
"structure_string": "Rb2 Pd1 I2 Br4\n1.0\n-4.265491 4.265491 4.509545\n4.265491 -4.265491 4.509545\n4.265491 4.265491 -4.509545\nRb Pd I Br\n2 1 2 4\ndirect\n0.250000 0.750000 0.500000 Rb\n0.750000 0.250000 0.500000 Rb\n0.000000 0.000000 0.000000 Pd\n0.339796 0.339796 0.000000 I\n0.660204 0.660204 0.000000 I\n0.794287 0.205713 0.000000 Br\n0.794287 0.794287 0.588573 Br\n0.205713 0.794287 0.000000 Br\n0.205713 0.205713 0.411427 Br\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Br-I-Pd-Rb",
"density": 4.3046304045385355,
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"volume": 328.1941051857839,
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"formula_full": "Rb2 Pd1 I2 Br4",
"formula_reduced": "Rb2Pd(IBr2)2",
"formula_anonymous": "AB2C2D4",
"energy": -27.8643025,
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"updated_at": "2021-11-28T01:37:41.495000Z",
"spacegroup": 139
},
{
"id": "mp-555122",
"created_at": "2022-09-04T14:41:59.261012Z",
"structure_string": "Rb4 Pd2 N8 O24\n1.0\n8.171639 0.000000 0.000000\n0.000000 8.037077 0.000000\n0.000000 1.786456 9.814146\nRb Pd N O\n4 2 8 24\ndirect\n0.570527 0.340761 0.321980 Rb\n0.429473 0.659239 0.678020 Rb\n0.070527 0.659239 0.178020 Rb\n0.929473 0.340761 0.821980 Rb\n0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.453852 0.834401 0.283520 N\n0.546148 0.165599 0.716480 N\n0.154937 0.323794 0.518431 N\n0.345063 0.323794 0.018431 N\n0.654937 0.676206 0.981569 N\n0.845063 0.676206 0.481569 N\n0.046148 0.834401 0.783520 N\n0.953852 0.165599 0.216480 N\n0.178171 0.447264 0.576273 O\n0.678171 0.552736 0.923727 O\n0.106045 0.842034 0.658548 O\n0.784176 0.691702 0.592914 O\n0.715824 0.691702 0.092914 O\n0.893955 0.157966 0.341452 O\n0.821829 0.552736 0.423727 O\n0.940819 0.936128 0.806628 O\n0.284176 0.308298 0.907086 O\n0.604620 0.281830 0.629029 O\n0.442850 0.205325 0.084089 O\n0.440819 0.063872 0.693372 O\n0.942850 0.794675 0.415911 O\n0.606045 0.157966 0.841452 O\n0.557150 0.794675 0.915911 O\n0.057150 0.205325 0.584089 O\n0.104620 0.718170 0.870971 O\n0.395380 0.718170 0.370971 O\n0.895380 0.281830 0.129029 O\n0.059181 0.063872 0.193372 O\n0.559181 0.936128 0.306628 O\n0.215824 0.308298 0.407086 O\n0.321829 0.447264 0.076273 O\n0.393955 0.842034 0.158548 O\n",
"nsites": 38,
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"elements": [
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"N",
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],
"chemical_system": "N-O-Pd-Rb",
"density": 2.7070036750700406,
"density_atomic": 0.0589554258214151,
"volume": 644.5547542156297,
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"formula_full": "Rb4 Pd2 N8 O24",
"formula_reduced": "Rb2Pd(NO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -242.83111003,
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"updated_at": "2021-11-28T01:35:32.281000Z",
"spacegroup": 14
},
{
"id": "mp-1195322",
"created_at": "2022-09-04T14:45:19.012306Z",
"structure_string": "Rb2 Pd1 S8 O26\n1.0\n-7.722498 0.000000 0.000000\n2.637395 8.456694 0.000000\n-0.177144 -3.013149 -9.042874\nRb Pd S O\n2 1 8 26\ndirect\n0.132072 0.269829 0.884432 Rb\n0.867928 0.730171 0.115568 Rb\n0.500000 0.500000 0.500000 Pd\n0.670042 0.360055 0.708218 S\n0.329958 0.639945 0.291782 S\n0.875725 0.191129 0.482936 S\n0.124275 0.808871 0.517064 S\n0.388548 0.151609 0.225698 S\n0.611452 0.848391 0.774302 S\n0.787936 0.222395 0.196752 S\n0.212064 0.777605 0.803248 S\n0.700263 0.186375 0.572483 O\n0.299737 0.813625 0.427517 O\n0.700080 0.484556 0.626679 O\n0.299920 0.515444 0.373321 O\n0.814147 0.409753 0.821892 O\n0.185853 0.590247 0.178108 O\n0.847802 0.299331 0.376103 O\n0.152198 0.700669 0.623897 O\n0.037408 0.296197 0.574510 O\n0.962592 0.703803 0.425490 O\n0.485647 0.290828 0.736829 O\n0.514353 0.709172 0.263171 O\n0.853545 0.023412 0.395318 O\n0.146455 0.976588 0.604682 O\n0.423703 0.247104 0.386495 O\n0.576297 0.752896 0.613505 O\n0.594433 0.094592 0.187159 O\n0.405567 0.905408 0.812841 O\n0.783036 0.366424 0.161449 O\n0.216964 0.633576 0.838551 O\n0.905795 0.128375 0.128241 O\n0.094205 0.871625 0.871759 O\n0.380213 0.244692 0.127920 O\n0.619787 0.755308 0.872080 O\n0.266286 0.986762 0.198713 O\n0.733714 0.013238 0.801287 O\n",
"nsites": 37,
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"elements": [
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],
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"density": 2.6708149370756815,
"density_atomic": 0.06265227186321436,
"volume": 590.561186364962,
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"formula_full": "Rb2 Pd1 S8 O26",
"formula_reduced": "Rb2Pd(S4O13)2",
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"energy": -233.14674913,
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"updated_at": "2021-11-28T01:36:55.937000Z",
"spacegroup": 2
},
{
"id": "mp-1110818",
"created_at": "2022-09-04T14:46:23.865007Z",
"structure_string": "Rb2 Pr1 Ag1 Br6\n1.0\n0.000000 5.767839 5.767839\n5.767839 0.000000 5.767839\n5.767839 5.767839 0.000000\nRb Pr Ag Br\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 Pr\n0.000000 0.000000 0.000000 Ag\n0.751368 0.248632 0.248632 Br\n0.248632 0.248632 0.751368 Br\n0.248632 0.751368 0.751368 Br\n0.248632 0.751368 0.248632 Br\n0.751368 0.248632 0.751368 Br\n0.751368 0.751368 0.248632 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
"chemical_system": "Ag-Br-Pr-Rb",
"density": 3.8904947616341086,
"density_atomic": 0.026057372210938682,
"volume": 383.7685519110817,
"volume_molar": 23.111082388699007,
"formula_full": "Rb2 Pr1 Ag1 Br6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:37:29.406000Z",
"spacegroup": 225
},
{
"id": "mp-1110805",
"created_at": "2022-09-04T14:40:33.054329Z",
"structure_string": "Rb2 Pr1 Ag1 Cl6\n1.0\n0.000000 5.491889 5.491889\n5.491889 0.000000 5.491889\n5.491889 5.491889 0.000000\nRb Pr Ag Cl\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 Pr\n0.000000 0.000000 0.000000 Ag\n0.749933 0.250067 0.250067 Cl\n0.250067 0.250067 0.749933 Cl\n0.250067 0.749933 0.749933 Cl\n0.250067 0.749933 0.250067 Cl\n0.749933 0.250067 0.749933 Cl\n0.749933 0.749933 0.250067 Cl\n",
"nsites": 10,
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],
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"formula_full": "Rb2 Pr1 Ag1 Cl6",
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},
{
"id": "mp-1110788",
"created_at": "2022-09-04T14:39:09.672954Z",
"structure_string": "Rb2 Pr1 Ag1 F6\n1.0\n0.000000 4.756180 4.756180\n4.756180 0.000000 4.756180\n4.756180 4.756180 0.000000\nRb Pr Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ag\n0.758910 0.758910 0.241090 F\n0.758910 0.241090 0.241090 F\n0.241090 0.241090 0.758910 F\n0.758910 0.241090 0.758910 F\n0.241090 0.758910 0.241090 F\n0.241090 0.758910 0.758910 F\n",
"nsites": 10,
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"density": 4.118537063194807,
"density_atomic": 0.04647240596249972,
"volume": 215.181456455458,
"volume_molar": 12.95853019716579,
"formula_full": "Rb2 Pr1 Ag1 F6",
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},
{
"id": "mp-1110823",
"created_at": "2022-09-04T14:43:58.671912Z",
"structure_string": "Rb2 Pr1 Ag1 I6\n1.0\n0.000000 6.163993 6.163993\n6.163993 0.000000 6.163993\n6.163993 6.163993 0.000000\nRb Pr Ag 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 Pr\n0.000000 0.000000 0.000000 Ag\n0.753556 0.246444 0.246444 I\n0.246444 0.246444 0.753556 I\n0.246444 0.753556 0.753556 I\n0.246444 0.753556 0.246444 I\n0.753556 0.246444 0.753556 I\n0.753556 0.753556 0.246444 I\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.18729378516927,
"density_atomic": 0.02134929772995741,
"volume": 468.39948210418015,
"volume_molar": 28.20767613142474,
"formula_full": "Rb2 Pr1 Ag1 I6",
"formula_reduced": "Rb2PrAgI6",
"formula_anonymous": "ABC2D6",
"energy": -32.86002617,
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"updated_at": "2021-11-28T01:36:12.356000Z",
"spacegroup": 225
},
{
"id": "mp-1113464",
"created_at": "2022-09-04T14:47:28.538939Z",
"structure_string": "Rb2 Pr1 Au1 Cl6\n1.0\n0.000000 5.500350 5.500350\n5.500350 0.000000 5.500350\n5.500350 5.500350 0.000000\nRb Pr Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Au\n0.750334 0.249666 0.249666 Cl\n0.249666 0.249666 0.750334 Cl\n0.249666 0.750334 0.750334 Cl\n0.249666 0.750334 0.249666 Cl\n0.750334 0.249666 0.750334 Cl\n0.750334 0.750334 0.249666 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Au-Cl-Pr-Rb",
"density": 3.599989262861022,
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"volume": 332.81352904258574,
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"formula_full": "Rb2 Pr1 Au1 Cl6",
"formula_reduced": "Rb2PrAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.211293690000005,
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{
"id": "mp-567940",
"created_at": "2022-09-04T14:45:12.295591Z",
"structure_string": "Rb1 Pr6 C2 I12\n1.0\n9.773120 0.000000 0.000000\n2.933908 9.351177 0.000000\n3.186253 2.532892 9.422145\nRb Pr C I\n1 6 2 12\ndirect\n0.500000 0.000000 0.000000 Rb\n0.969215 0.228402 0.589637 Pr\n0.030785 0.771598 0.410363 Pr\n0.108473 0.476375 0.192903 Pr\n0.730338 0.590157 0.476085 Pr\n0.269662 0.409843 0.523915 Pr\n0.891527 0.523625 0.807097 Pr\n0.024082 0.494365 0.429478 C\n0.975918 0.505635 0.570522 C\n0.366264 0.719067 0.429757 I\n0.633736 0.280933 0.570243 I\n0.222841 0.412209 0.856597 I\n0.777159 0.587791 0.143403 I\n0.159696 0.802024 0.077707 I\n0.716927 0.928770 0.354244 I\n0.436076 0.351243 0.219833 I\n0.929937 0.863389 0.709074 I\n0.840304 0.197976 0.922293 I\n0.070063 0.136611 0.290926 I\n0.563924 0.648757 0.780167 I\n0.283073 0.071230 0.645756 I\n",
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"elements": [
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"volume": 861.0914800695948,
"volume_molar": 24.693400477218262,
"formula_full": "Rb1 Pr6 C2 I12",
"formula_reduced": "RbPr6(CI6)2",
"formula_anonymous": "AB2C6D12",
"energy": -98.302875,
"energy_per_atom": -4.681089285714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.754875,
"band_gap": 0.1662000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0110176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.508000Z",
"spacegroup": 2
},
{
"id": "mp-1210480",
"created_at": "2022-09-04T14:46:16.969727Z",
"structure_string": "Rb18 Pr6 Cl36 O12\n1.0\n6.154699 -10.660251 0.000000\n6.154699 10.660251 0.000000\n0.000000 0.000000 16.919105\nRb Pr Cl O\n18 6 36 12\ndirect\n0.666667 0.333333 0.888695 Rb\n0.333333 0.666667 0.111305 Rb\n0.333333 0.666667 0.388695 Rb\n0.666667 0.333333 0.611305 Rb\n0.554842 0.934446 0.882731 Rb\n0.445158 0.065554 0.117269 Rb\n0.379604 0.445158 0.882731 Rb\n0.445158 0.065554 0.382731 Rb\n0.620396 0.554842 0.117269 Rb\n0.554842 0.934446 0.617269 Rb\n0.065554 0.620396 0.882731 Rb\n0.620396 0.554842 0.382731 Rb\n0.934446 0.379604 0.117269 Rb\n0.379604 0.445158 0.617269 Rb\n0.934446 0.379604 0.382731 Rb\n0.065554 0.620396 0.617269 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.970001 0.199140 0.750000 Pr\n0.029999 0.800860 0.250000 Pr\n0.229140 0.029999 0.750000 Pr\n0.770860 0.970001 0.250000 Pr\n0.800860 0.770860 0.750000 Pr\n0.199140 0.229140 0.250000 Pr\n0.826072 0.975481 0.847519 Cl\n0.173928 0.024519 0.152481 Cl\n0.149409 0.173928 0.847519 Cl\n0.173928 0.024519 0.347519 Cl\n0.850591 0.826072 0.152481 Cl\n0.826072 0.975481 0.652481 Cl\n0.024519 0.850591 0.847519 Cl\n0.850591 0.826072 0.347519 Cl\n0.975481 0.149409 0.152481 Cl\n0.149409 0.173928 0.652481 Cl\n0.975481 0.149409 0.347519 Cl\n0.024519 0.850591 0.652481 Cl\n0.578829 0.703384 0.967537 Cl\n0.421171 0.296616 0.032463 Cl\n0.124555 0.421171 0.967537 Cl\n0.421171 0.296616 0.467537 Cl\n0.875445 0.578829 0.032463 Cl\n0.578829 0.703384 0.532463 Cl\n0.296616 0.875445 0.967537 Cl\n0.875445 0.578829 0.467537 Cl\n0.703384 0.124555 0.032463 Cl\n0.124555 0.421171 0.532463 Cl\n0.703384 0.124555 0.467537 Cl\n0.296616 0.875445 0.532463 Cl\n0.728256 0.178861 0.750000 Cl\n0.271744 0.821139 0.250000 Cl\n0.450605 0.271744 0.750000 Cl\n0.549395 0.728256 0.250000 Cl\n0.821139 0.549395 0.750000 Cl\n0.178861 0.450605 0.250000 Cl\n0.534705 0.681245 0.750000 Cl\n0.465295 0.318755 0.250000 Cl\n0.146540 0.465295 0.750000 Cl\n0.853460 0.534705 0.250000 Cl\n0.318755 0.853460 0.750000 Cl\n0.681245 0.146540 0.250000 Cl\n0.980929 0.344514 0.854167 O\n0.019071 0.655486 0.145833 O\n0.363586 0.019071 0.854167 O\n0.019071 0.655486 0.354167 O\n0.636414 0.980929 0.145833 O\n0.980929 0.344514 0.645833 O\n0.655486 0.636414 0.854167 O\n0.636414 0.980929 0.354167 O\n0.344514 0.363586 0.145833 O\n0.363586 0.019071 0.645833 O\n0.344514 0.363586 0.354167 O\n0.655486 0.636414 0.645833 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Pr",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pr-Rb",
"density": 2.8811945536140247,
"density_atomic": 0.032430292545356364,
"volume": 2220.146484935411,
"volume_molar": 18.56949255569481,
"formula_full": "Rb18 Pr6 Cl36 O12",
"formula_reduced": "Rb3Pr(Cl3O)2",
"formula_anonymous": "AB2C3D6",
"energy": -281.07694932000004,
"energy_per_atom": -3.9038465183333337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.83294932,
"band_gap": 1.2152,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.4055479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.920000Z",
"spacegroup": 176
}
]
}