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{
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{
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{
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"formula_full": "Ba1 Ca1 Mg14",
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{
"id": "mp-1023159",
"created_at": "2022-09-04T14:46:27.345023Z",
"structure_string": "Ba2 Ca2 Mg12\n1.0\n5.440943 0.000000 0.000000\n0.000000 7.233496 0.000000\n0.000000 0.000000 12.200812\nBa Ca Mg\n2 2 12\ndirect\n0.500000 0.500000 0.834959 Ba\n0.500000 0.000000 0.334959 Ba\n0.500000 0.500000 0.335677 Ca\n0.500000 0.000000 0.835677 Ca\n0.500000 0.246720 0.081092 Mg\n0.500000 0.753280 0.081092 Mg\n0.000000 0.236925 0.929809 Mg\n0.000000 0.763075 0.929809 Mg\n0.000000 0.500000 0.157433 Mg\n0.000000 0.500000 0.650135 Mg\n0.500000 0.746720 0.581092 Mg\n0.500000 0.253280 0.581092 Mg\n0.000000 0.736925 0.429809 Mg\n0.000000 0.263075 0.429809 Mg\n0.000000 0.000000 0.657433 Mg\n0.000000 0.000000 0.150135 Mg\n",
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{
"id": "mp-1028112",
"created_at": "2022-09-04T14:40:16.997023Z",
"structure_string": "Ba1 Ca1 Mg14\n1.0\n6.730035 0.032672 0.000000\n-3.336722 5.779372 0.000000\n0.000000 0.000000 10.748773\nBa Ca Mg\n1 1 14\ndirect\n0.165215 0.832607 0.125000 Ba\n0.175157 0.337578 0.125000 Ca\n0.163604 0.331801 0.625000 Mg\n0.164866 0.832432 0.625000 Mg\n0.663009 0.333476 0.125000 Mg\n0.668271 0.333091 0.625000 Mg\n0.663009 0.829532 0.125000 Mg\n0.668271 0.835180 0.625000 Mg\n0.342839 0.176581 0.393093 Mg\n0.342839 0.176581 0.856907 Mg\n0.342839 0.666259 0.393093 Mg\n0.342839 0.666259 0.856907 Mg\n0.828494 0.164248 0.377399 Mg\n0.828494 0.164248 0.872601 Mg\n0.820127 0.660064 0.386823 Mg\n0.820127 0.660064 0.863177 Mg\n",
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"elements": [
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"density": 2.0503777118017266,
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"updated_at": "2021-11-28T01:35:01.195000Z",
"spacegroup": 38
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{
"id": "mp-1023179",
"created_at": "2022-09-04T14:39:58.332505Z",
"structure_string": "Ba2 Ca2 Mg12\n1.0\n5.467928 0.000000 0.000000\n0.000000 7.052869 0.000000\n0.000000 0.000000 12.226824\nBa Ca Mg\n2 2 12\ndirect\n0.500000 0.500000 0.159479 Ba\n0.500000 0.000000 0.659479 Ba\n0.000000 0.500000 0.345477 Ca\n0.000000 0.000000 0.845477 Ca\n0.000000 0.765064 0.081602 Mg\n0.000000 0.234936 0.081602 Mg\n0.000000 0.000000 0.333759 Mg\n0.500000 0.251574 0.417577 Mg\n0.500000 0.748426 0.417577 Mg\n0.500000 0.000000 0.162928 Mg\n0.000000 0.265064 0.581602 Mg\n0.000000 0.734936 0.581602 Mg\n0.000000 0.500000 0.833759 Mg\n0.500000 0.751574 0.917577 Mg\n0.500000 0.248426 0.917577 Mg\n0.500000 0.500000 0.662928 Mg\n",
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"elements": [
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"density": 2.2766444345310046,
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"formula_full": "Ba2 Ca2 Mg12",
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{
"id": "mp-1096623",
"created_at": "2022-09-04T14:43:09.630418Z",
"structure_string": "Ba1 Ca1 In2\n1.0\n-6.551808 6.671395 9.956290\n6.551808 -6.671395 9.956290\n6.551808 6.671395 -9.956290\nBa Ca In\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.243411 0.243411 In\n0.000000 0.756589 0.756589 In\n",
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{
"id": "mp-756725",
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"structure_string": "Ba4 Ca2 I12\n1.0\n9.083318 0.000000 0.000000\n0.000000 7.939309 0.000000\n0.000000 7.707427 11.251207\nBa Ca I\n4 2 12\ndirect\n0.890730 0.780353 0.753935 Ba\n0.109270 0.219647 0.246065 Ba\n0.609270 0.780353 0.253935 Ba\n0.390730 0.219647 0.746065 Ba\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.966538 0.636439 0.238237 I\n0.691982 0.279596 0.558848 I\n0.673164 0.889183 0.937683 I\n0.173164 0.110817 0.562317 I\n0.191982 0.720404 0.941152 I\n0.466538 0.363561 0.261763 I\n0.533462 0.636439 0.738237 I\n0.808018 0.279596 0.058848 I\n0.826836 0.889183 0.437683 I\n0.326836 0.110817 0.062317 I\n0.308018 0.720404 0.441152 I\n0.033462 0.363561 0.761763 I\n",
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{
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{
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"structure_string": "Ba6 Ca11 I34\n1.0\n11.575528 0.000000 0.000000\n4.663038 14.158329 0.000000\n4.953987 0.621302 14.194735\nBa Ca I\n6 11 34\ndirect\n0.341980 0.341056 0.026339 Ba\n0.234974 0.659538 0.322055 Ba\n0.401713 0.066766 0.773890 Ba\n0.598287 0.933234 0.226110 Ba\n0.765026 0.340462 0.677945 Ba\n0.658020 0.658944 0.973661 Ba\n0.000000 0.000000 0.500000 Ca\n0.194513 0.997693 0.185726 Ca\n0.105489 0.752100 0.014382 Ca\n0.276550 0.261653 0.380238 Ca\n0.192517 0.491411 0.703587 Ca\n0.312639 0.754946 0.695218 Ca\n0.687361 0.245054 0.304782 Ca\n0.807483 0.508589 0.296413 Ca\n0.723450 0.738347 0.619762 Ca\n0.894511 0.247900 0.985618 Ca\n0.805487 0.002307 0.814274 Ca\n0.166453 0.125344 0.006013 I\n0.105290 0.401406 0.261083 I\n0.101185 0.156449 0.530517 I\n0.352057 0.134829 0.204545 I\n0.049380 0.848731 0.197177 I\n0.074152 0.376289 0.885149 I\n0.177767 0.388601 0.550372 I\n0.345597 0.611428 0.069250 I\n0.448986 0.387507 0.257967 I\n0.043018 0.874826 0.677906 I\n0.524016 0.112699 0.417708 I\n0.169297 0.629206 0.848305 I\n0.274868 0.886111 0.364277 I\n0.314763 0.626642 0.541478 I\n0.459729 0.876189 0.074152 I\n0.747561 0.117917 0.133253 I\n0.437827 0.353971 0.758042 I\n0.562173 0.646029 0.241958 I\n0.252439 0.882083 0.866747 I\n0.540271 0.123811 0.925848 I\n0.685237 0.373358 0.458522 I\n0.725132 0.113889 0.635723 I\n0.830703 0.370794 0.151695 I\n0.475984 0.887301 0.582292 I\n0.956982 0.125174 0.322094 I\n0.551014 0.612493 0.742033 I\n0.654403 0.388572 0.930750 I\n0.822233 0.611399 0.449628 I\n0.925848 0.623711 0.114851 I\n0.950620 0.151269 0.802823 I\n0.647943 0.865171 0.795455 I\n0.898815 0.843551 0.469483 I\n0.894710 0.598594 0.738917 I\n0.833547 0.874656 0.993987 I\n",
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{
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"structure_string": "Ba4 Ca2 I12\n1.0\n7.954650 4.661237 0.000000\n-7.954650 4.661237 0.000000\n0.000000 0.476674 10.194017\nBa Ca I\n4 2 12\ndirect\n0.393393 0.720200 0.512770 Ba\n0.279800 0.606607 0.987230 Ba\n0.720200 0.393393 0.012770 Ba\n0.606607 0.279800 0.487230 Ba\n0.047986 0.952014 0.750000 Ca\n0.952014 0.047986 0.250000 Ca\n0.656353 0.697362 0.842742 I\n0.437836 0.010016 0.785570 I\n0.183129 0.946922 0.450655 I\n0.053078 0.816871 0.049345 I\n0.989984 0.562164 0.714430 I\n0.302638 0.343647 0.657258 I\n0.697362 0.656353 0.342742 I\n0.010016 0.437836 0.285570 I\n0.946922 0.183129 0.950655 I\n0.816871 0.053078 0.549345 I\n0.562164 0.989984 0.214430 I\n0.343647 0.302638 0.157258 I\n",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.78255733,
"band_gap": 2.7959,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.151000Z",
"spacegroup": 15
},
{
"id": "mp-766303",
"created_at": "2022-09-04T14:39:06.027376Z",
"structure_string": "Ba2 Ca7 I18\n1.0\n10.371577 0.000000 0.000000\n-0.958979 11.174171 0.000000\n-5.013840 -1.572907 10.209068\nBa Ca I\n2 7 18\ndirect\n0.692277 0.390098 0.231673 Ba\n0.307723 0.609902 0.768327 Ba\n0.795003 0.818284 0.117376 Ca\n0.000000 0.500000 0.000000 Ca\n0.799492 0.789482 0.611347 Ca\n0.593756 0.113483 0.703201 Ca\n0.406244 0.886517 0.296799 Ca\n0.200508 0.210518 0.388653 Ca\n0.204997 0.181716 0.882624 Ca\n0.878823 0.087159 0.242149 I\n0.863160 0.698460 0.371261 I\n0.940052 0.560676 0.720474 I\n0.917988 0.222428 0.898247 I\n0.708433 0.029326 0.500725 I\n0.475127 0.817927 0.060244 I\n0.488586 0.658972 0.425853 I\n0.662236 0.857308 0.809369 I\n0.314389 0.459408 0.029590 I\n0.685611 0.540592 0.970410 I\n0.337764 0.142692 0.190631 I\n0.511414 0.341028 0.574147 I\n0.524873 0.182073 0.939756 I\n0.291567 0.970674 0.499275 I\n0.082012 0.777572 0.101753 I\n0.059948 0.439324 0.279526 I\n0.136840 0.301540 0.628739 I\n0.121177 0.912841 0.757851 I\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 3.9851234209538924,
"density_atomic": 0.02282010080364372,
"volume": 1183.167429115338,
"volume_molar": 26.389632595481068,
"formula_full": "Ba2 Ca7 I18",
"formula_reduced": "Ba2Ca7I18",
"formula_anonymous": "A2B7C18",
"energy": -95.44746026,
"energy_per_atom": -3.535091120740741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.62546026,
"band_gap": 3.3846,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.383000Z",
"spacegroup": 2
}
]
}