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{
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{
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"elements": [
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"formula_full": "Ba6 C60",
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"spacegroup": 204
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{
"id": "mp-997616",
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"structure_string": "Ba1 C1\n1.0\n0.000000 3.008617 3.008617\n3.008617 0.000000 3.008617\n3.008617 3.008617 0.000000\nBa C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 C\n",
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{
"id": "mp-570823",
"created_at": "2022-09-04T14:42:25.081015Z",
"structure_string": "Ba2 B4 Se12\n1.0\n3.890133 -5.738215 0.000000\n3.890133 5.738215 0.000000\n0.000000 0.000000 10.640585\nBa B Se\n2 4 12\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.386714 0.613286 0.000000 B\n0.613286 0.386714 0.000000 B\n0.113286 0.886714 0.500000 B\n0.886714 0.113286 0.500000 B\n0.477214 0.892186 0.091975 Se\n0.400849 0.400849 0.135291 Se\n0.107814 0.522786 0.908025 Se\n0.392186 0.977214 0.408025 Se\n0.607814 0.022786 0.591975 Se\n0.892186 0.477214 0.091975 Se\n0.022786 0.607814 0.591975 Se\n0.522786 0.107814 0.908025 Se\n0.099151 0.099151 0.635291 Se\n0.599151 0.599151 0.864709 Se\n0.900849 0.900849 0.364709 Se\n0.977214 0.392186 0.408025 Se\n",
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"elements": [
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"density": 4.423299417349148,
"density_atomic": 0.037890971286479544,
"volume": 475.0472048844748,
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"formula_full": "Ba2 B4 Se12",
"formula_reduced": "Ba(BSe3)2",
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"updated_at": "2021-11-28T01:35:43.191000Z",
"spacegroup": 64
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{
"id": "mp-866301",
"created_at": "2022-09-04T14:46:24.585636Z",
"structure_string": "Ba4 B4 Sb4 S16\n1.0\n6.263939 0.000000 0.000000\n0.000000 9.953291 0.000000\n0.000000 0.000000 11.898017\nBa B Sb S\n4 4 4 16\ndirect\n0.250000 0.483989 0.666953 Ba\n0.750000 0.016011 0.166953 Ba\n0.250000 0.983989 0.833047 Ba\n0.750000 0.516011 0.333047 Ba\n0.250000 0.192184 0.450520 B\n0.750000 0.307816 0.950520 B\n0.250000 0.692184 0.049480 B\n0.750000 0.807816 0.549480 B\n0.250000 0.810131 0.459671 Sb\n0.750000 0.689869 0.959671 Sb\n0.250000 0.310131 0.040329 Sb\n0.750000 0.189869 0.540329 Sb\n0.250000 0.169854 0.600092 S\n0.750000 0.330146 0.100092 S\n0.250000 0.669854 0.899908 S\n0.750000 0.830146 0.399908 S\n0.250000 0.575271 0.408602 S\n0.750000 0.924729 0.908602 S\n0.250000 0.075271 0.091398 S\n0.750000 0.424729 0.591398 S\n0.997565 0.792163 0.628359 S\n0.002435 0.707837 0.128359 S\n0.502435 0.292163 0.871641 S\n0.497565 0.207837 0.371641 S\n0.002435 0.207837 0.371641 S\n0.997565 0.292163 0.871641 S\n0.497565 0.707837 0.128359 S\n0.502435 0.792163 0.628359 S\n",
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{
"id": "mp-30126",
"created_at": "2022-09-04T14:48:01.742168Z",
"structure_string": "Ba2 B4 S8\n1.0\n7.995532 3.412317 0.000000\n-7.995532 3.412317 0.000000\n0.000000 2.055083 5.711270\nBa B S\n2 4 8\ndirect\n0.892383 0.199010 0.043879 Ba\n0.199010 0.892383 0.543879 Ba\n0.458388 0.495945 0.439093 B\n0.495945 0.458388 0.939093 B\n0.863788 0.599714 0.127194 B\n0.599714 0.863788 0.627194 B\n0.290507 0.313029 0.251565 S\n0.705094 0.437776 0.939788 S\n0.705268 0.134048 0.581593 S\n0.134048 0.705268 0.081593 S\n0.777737 0.678114 0.334809 S\n0.678114 0.777737 0.834809 S\n0.437776 0.705094 0.439788 S\n0.313029 0.290507 0.751565 S\n",
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"formula_full": "Ba2 B4 S8",
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{
"id": "mp-554626",
"created_at": "2022-09-04T14:39:29.599581Z",
"structure_string": "Ba2 Br4 O12\n1.0\n4.078730 6.285410 0.000000\n-4.078730 6.285410 0.000000\n0.000000 5.525194 6.706829\nBa Br O\n2 4 12\ndirect\n0.148393 0.851607 0.250000 Ba\n0.851607 0.148393 0.750000 Ba\n0.318210 0.299467 0.184147 Br\n0.681790 0.700533 0.815853 Br\n0.299467 0.318210 0.684147 Br\n0.700533 0.681790 0.315853 Br\n0.911397 0.803407 0.652200 O\n0.196593 0.088603 0.847800 O\n0.088603 0.196593 0.347800 O\n0.780620 0.596259 0.497320 O\n0.565791 0.238865 0.585165 O\n0.803407 0.911397 0.152200 O\n0.219380 0.403741 0.502680 O\n0.403741 0.219380 0.002680 O\n0.596259 0.780620 0.997320 O\n0.238865 0.565791 0.085165 O\n0.434209 0.761135 0.414835 O\n0.761135 0.434209 0.914835 O\n",
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{
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"created_at": "2022-09-04T14:42:47.379111Z",
"structure_string": "Ba2 Br4 O12\n1.0\n0.000000 6.217872 6.883654\n4.040721 0.000000 6.883654\n4.040721 6.217872 0.000000\nBa Br O\n2 4 12\ndirect\n0.749210 0.250790 0.250790 Ba\n0.999210 0.500790 0.500790 Ba\n0.483115 0.474308 0.905837 Br\n0.136740 0.905837 0.474308 Br\n0.344163 0.113260 0.766885 Br\n0.775692 0.766885 0.113260 Br\n0.548271 0.346023 0.698875 O\n0.406832 0.698875 0.346023 O\n0.551125 0.843168 0.701729 O\n0.903977 0.701729 0.843168 O\n0.125423 0.135464 0.834231 O\n0.904883 0.834231 0.135464 O\n0.860891 0.524259 0.217613 O\n0.397237 0.217613 0.524259 O\n0.032387 0.852763 0.389109 O\n0.725741 0.389109 0.852763 O\n0.114536 0.124577 0.345117 O\n0.415769 0.345117 0.124577 O\n",
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"formula_full": "Ba2 Br4 O12",
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{
"id": "mp-1079338",
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"structure_string": "Ba2 Br4 O4\n1.0\n3.426484 4.888001 0.000000\n-3.426484 4.888001 0.000000\n0.000000 4.843112 8.359769\nBa Br O\n2 4 4\ndirect\n0.660328 0.339672 0.250000 Ba\n0.339672 0.660328 0.750000 Ba\n0.121995 0.642181 0.136366 Br\n0.357819 0.878005 0.363634 Br\n0.878005 0.357819 0.863634 Br\n0.642181 0.121995 0.636366 Br\n0.150856 0.278747 0.039766 O\n0.721253 0.849144 0.460234 O\n0.849144 0.721253 0.960234 O\n0.278747 0.150856 0.539766 O\n",
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{
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"structure_string": "Ba1 B2 Rh2\n1.0\n-1.972484 1.972484 5.754442\n1.972484 -1.972484 5.754442\n1.972484 1.972484 -5.754442\nBa B Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.683298 0.683298 0.000000 B\n0.316702 0.316702 0.000000 B\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
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{
"id": "mp-1190125",
"created_at": "2022-09-04T14:44:12.674609Z",
"structure_string": "Ba2 Br4 F16\n1.0\n-4.942410 4.942410 4.093514\n4.942410 -4.942410 4.093514\n4.942410 4.942410 -4.093514\nBa Br F\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.144365 0.526585 0.934322 Br\n0.592262 0.210043 0.065678 Br\n0.789957 0.855635 0.382219 Br\n0.473415 0.407738 0.617781 Br\n0.088316 0.556176 0.703861 F\n0.852315 0.384454 0.296139 F\n0.615546 0.911684 0.467861 F\n0.443824 0.147685 0.532139 F\n0.712000 0.903765 0.164145 F\n0.739620 0.547856 0.835855 F\n0.452144 0.288000 0.191764 F\n0.096235 0.260380 0.808236 F\n0.198752 0.484690 0.165493 F\n0.319197 0.033259 0.834507 F\n0.966741 0.801248 0.285938 F\n0.515310 0.680803 0.714062 F\n0.714086 0.116604 0.919445 F\n0.197159 0.794641 0.080555 F\n0.205359 0.285914 0.402518 F\n0.883396 0.802841 0.597482 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Br",
"F"
],
"chemical_system": "Ba-Br-F",
"density": 3.729149804467742,
"density_atomic": 0.05500331567187362,
"volume": 399.9758874763594,
"volume_molar": 10.948686795402537,
"formula_full": "Ba2 Br4 F16",
"formula_reduced": "Ba(BrF4)2",
"formula_anonymous": "AB2C8",
"energy": -87.30982266,
"energy_per_atom": -3.9686283027272724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.91782266,
"band_gap": 3.2254,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.656000Z",
"spacegroup": 82
},
{
"id": "mp-23070",
"created_at": "2022-09-04T14:41:10.372010Z",
"structure_string": "Ba2 Br2 F2\n1.0\n4.577164 0.000000 0.000000\n0.000000 4.577164 0.000000\n0.000000 0.000000 7.568592\nBa Br F\n2 2 2\ndirect\n0.000000 0.500000 0.807432 Ba\n0.500000 0.000000 0.192568 Ba\n0.500000 0.000000 0.649149 Br\n0.000000 0.500000 0.350851 Br\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Br",
"F"
],
"chemical_system": "Ba-Br-F",
"density": 4.947718750989773,
"density_atomic": 0.03783931005119935,
"volume": 158.56525903568436,
"volume_molar": 15.915038492645886,
"formula_full": "Ba2 Br2 F2",
"formula_reduced": "BaBrF",
"formula_anonymous": "ABC",
"energy": -31.47734215,
"energy_per_atom": -5.246223691666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.48534215,
"band_gap": 4.8824,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013362,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.508000Z",
"spacegroup": 129
}
]
}