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{
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{
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{
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{
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"structure_string": "Cs4 La8 Br28\n1.0\n7.778423 0.000000 0.000000\n0.000000 14.039413 0.000000\n0.000000 0.000000 15.006901\nCs La Br\n4 8 28\ndirect\n0.250000 0.805450 0.041809 Cs\n0.750000 0.194550 0.958191 Cs\n0.750000 0.305450 0.458191 Cs\n0.250000 0.694550 0.541809 Cs\n0.250000 0.460622 0.237593 La\n0.750000 0.539378 0.762407 La\n0.750000 0.960622 0.262407 La\n0.250000 0.039378 0.737593 La\n0.250000 0.157033 0.250017 La\n0.750000 0.842967 0.749983 La\n0.750000 0.657033 0.249983 La\n0.250000 0.342967 0.750017 La\n0.010504 0.306279 0.175256 Br\n0.989496 0.693721 0.824744 Br\n0.989496 0.806279 0.324744 Br\n0.510504 0.693721 0.824744 Br\n0.010504 0.193721 0.675256 Br\n0.489496 0.306279 0.175256 Br\n0.489496 0.193721 0.675256 Br\n0.510504 0.806279 0.324744 Br\n0.009931 0.577325 0.123122 Br\n0.990069 0.422675 0.876878 Br\n0.990069 0.077325 0.376878 Br\n0.509931 0.422675 0.876878 Br\n0.009931 0.922675 0.623122 Br\n0.490069 0.577325 0.123122 Br\n0.490069 0.922675 0.623122 Br\n0.509931 0.077325 0.376878 Br\n0.010452 0.039681 0.133329 Br\n0.989548 0.960319 0.866671 Br\n0.989548 0.539681 0.366671 Br\n0.510452 0.960319 0.866671 Br\n0.010452 0.460319 0.633329 Br\n0.489548 0.039681 0.133329 Br\n0.489548 0.460319 0.633329 Br\n0.510452 0.539681 0.366671 Br\n0.250000 0.312652 0.389940 Br\n0.750000 0.687348 0.610060 Br\n0.750000 0.812652 0.110060 Br\n0.250000 0.187348 0.889940 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"La",
"Br"
],
"chemical_system": "Br-Cs-La",
"density": 3.9315986171789894,
"density_atomic": 0.02440779049944361,
"volume": 1638.8210149915792,
"volume_molar": 24.6730270818134,
"formula_full": "Cs4 La8 Br28",
"formula_reduced": "CsLa2Br7",
"formula_anonymous": "AB2C7",
"energy": -184.71604214,
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"band_gap": 3.4023,
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"updated_at": "2021-11-28T01:34:50.731000Z",
"spacegroup": 62
},
{
"id": "mp-983357",
"created_at": "2022-09-04T14:40:21.207656Z",
"structure_string": "H6 F4\n1.0\n4.523586 0.000000 0.000000\n1.393641 4.369876 0.000000\n1.552701 1.129590 4.895759\nH F\n6 4\ndirect\n0.772466 0.325944 0.203084 H\n0.755460 0.810373 0.259591 H\n0.275147 0.708711 0.446321 H\n0.302592 0.721678 0.575149 H\n0.188237 0.245065 0.735979 H\n0.674627 0.223836 0.792146 H\n0.780473 0.542703 0.113035 F\n0.770714 0.971893 0.337738 F\n0.022815 0.244764 0.651597 F\n0.457482 0.205027 0.885352 F\n",
"nsites": 10,
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"elements": [
"H",
"F"
],
"chemical_system": "F-H",
"density": 1.4076976487377433,
"density_atomic": 0.1033303746813252,
"volume": 96.77696447768027,
"volume_molar": 5.828045024101105,
"formula_full": "H6 F4",
"formula_reduced": "H3F2",
"formula_anonymous": "A2B3",
"energy": -41.86200184,
"energy_per_atom": -4.186200184,
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"energy_uncorrected": -40.01400183999999,
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"total_magnetization": 5.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.561000Z",
"spacegroup": 1
},
{
"id": "mp-530986",
"created_at": "2022-09-04T14:40:21.229343Z",
"structure_string": "Mg32 Si32 O96\n1.0\n5.780279 8.219744 0.000000\n-5.780279 8.219744 0.000000\n0.000000 0.007786 16.396520\nMg Si O\n32 32 96\ndirect\n0.999235 0.251589 0.122910 Mg\n0.002288 0.750043 0.123754 Mg\n0.752388 0.247612 0.000000 Mg\n0.748411 0.000765 0.877090 Mg\n0.709520 0.924316 0.055737 Mg\n0.837874 0.555384 0.068810 Mg\n0.940014 0.198846 0.308025 Mg\n0.752186 0.745539 0.250623 Mg\n0.497203 0.250474 0.626079 Mg\n0.244476 0.755524 0.500000 Mg\n0.444616 0.162126 0.931190 Mg\n0.192110 0.441061 0.562229 Mg\n0.313845 0.066272 0.561551 Mg\n0.430824 0.702826 0.808733 Mg\n0.566257 0.322478 0.316614 Mg\n0.254461 0.247814 0.749377 Mg\n0.001697 0.747884 0.621976 Mg\n0.252116 0.998303 0.378024 Mg\n0.249957 0.997712 0.876246 Mg\n0.247839 0.752161 0.000000 Mg\n0.933728 0.686155 0.438449 Mg\n0.075684 0.290480 0.944263 Mg\n0.163012 0.947379 0.186057 Mg\n0.297174 0.569176 0.191267 Mg\n0.052621 0.836988 0.813943 Mg\n0.243003 0.236476 0.251091 Mg\n0.749526 0.502797 0.373921 Mg\n0.745529 0.254471 0.500000 Mg\n0.558939 0.807890 0.437771 Mg\n0.677522 0.433743 0.683386 Mg\n0.801154 0.059986 0.691975 Mg\n0.763524 0.756997 0.748909 Mg\n0.060505 0.814911 0.315274 Si\n0.001630 0.499454 0.254524 Si\n0.805910 0.063317 0.191898 Si\n0.563751 0.320037 0.817774 Si\n0.499815 0.252295 0.127242 Si\n0.747705 0.500185 0.872758 Si\n0.500546 0.998370 0.745476 Si\n0.504179 0.998645 0.247698 Si\n0.562966 0.801758 0.943164 Si\n0.308935 0.565609 0.688922 Si\n0.679963 0.436249 0.182226 Si\n0.251435 0.500083 0.373898 Si\n0.503663 0.747952 0.125943 Si\n0.323727 0.062120 0.068884 Si\n0.434391 0.691065 0.311078 Si\n0.499804 0.500196 0.000000 Si\n0.001355 0.495821 0.752302 Si\n0.065634 0.313617 0.438919 Si\n0.185089 0.939495 0.684726 Si\n0.996755 0.251475 0.624223 Si\n0.252048 0.496337 0.874057 Si\n0.810916 0.562790 0.563190 Si\n0.198242 0.437034 0.056836 Si\n0.936683 0.194090 0.808102 Si\n0.995862 0.004138 0.500000 Si\n0.000546 0.999454 0.000000 Si\n0.937880 0.676273 0.931116 Si\n0.499917 0.748565 0.626102 Si\n0.748525 0.003245 0.375777 Si\n0.686383 0.934366 0.561081 Si\n0.497157 0.502843 0.500000 Si\n0.437210 0.189084 0.436810 Si\n0.093669 0.962556 0.317001 O\n0.949563 0.103433 0.187392 O\n0.148299 0.204626 0.368137 O\n0.831646 0.017524 0.990336 O\n0.890530 0.848505 0.340989 O\n0.890271 0.730523 0.024124 O\n0.020729 0.334613 0.234769 O\n0.926752 0.604697 0.178227 O\n0.821496 0.900831 0.167952 O\n0.605653 0.469885 0.815052 O\n0.896635 0.580245 0.328990 O\n0.684322 0.155859 0.125449 O\n0.625810 0.209431 0.893041 O\n0.452665 0.617469 0.686389 O\n0.522176 0.339882 0.034699 O\n0.628652 0.938921 0.318792 O\n0.598076 0.948911 0.941236 O\n0.790569 0.374190 0.106959 O\n0.648310 0.686526 0.870429 O\n0.737469 0.383663 0.273952 O\n0.615931 0.750775 0.039090 O\n0.568966 0.870806 0.178891 O\n0.648100 0.608640 0.167206 O\n0.331089 0.527575 0.469116 O\n0.391360 0.351900 0.832794 O\n0.467488 0.113390 0.070068 O\n0.598943 0.677532 0.327797 O\n0.660118 0.477824 0.965301 O\n0.376614 0.254252 0.525670 O\n0.522472 0.826555 0.723116 O\n0.761295 0.107431 0.289521 O\n0.419755 0.103365 0.671010 O\n0.322468 0.401057 0.672203 O\n0.395303 0.073248 0.821773 O\n0.209759 0.641718 0.611699 O\n0.249225 0.384069 0.960910 O\n0.134868 0.682841 0.381923 O\n0.345200 0.014917 0.273035 O\n0.400712 0.815421 0.919638 O\n0.530115 0.394347 0.184948 O\n0.361813 0.889243 0.085085 O\n0.441188 0.625630 0.069673 O\n0.392272 0.733400 0.212430 O\n0.269477 0.109729 0.975876 O\n0.011135 0.838336 0.512833 O\n0.129194 0.431034 0.821109 O\n0.124095 0.452406 0.434357 O\n0.317159 0.865132 0.618077 O\n0.206029 0.128540 0.139620 O\n0.382531 0.547335 0.313611 O\n0.374370 0.558812 0.930327 O\n0.482879 0.166379 0.221837 O\n0.244345 0.885000 0.775709 O\n0.101431 0.273404 0.538190 O\n0.061079 0.371348 0.681208 O\n0.151495 0.109470 0.659011 O\n0.962830 0.588836 0.559924 O\n0.099169 0.178504 0.832048 O\n0.161664 0.988865 0.487167 O\n0.368406 0.316297 0.365689 O\n0.266600 0.607728 0.787570 O\n0.313474 0.351690 0.129571 O\n0.104873 0.915721 0.924616 O\n0.184579 0.599288 0.080362 O\n0.084279 0.895127 0.075384 O\n0.726596 0.898569 0.461810 O\n0.982476 0.168354 0.009664 O\n0.115000 0.755655 0.224291 O\n0.833621 0.517121 0.778163 O\n0.900786 0.330996 0.420674 O\n0.037444 0.906331 0.682999 O\n0.110757 0.638187 0.914915 O\n0.173445 0.477528 0.276884 O\n0.841400 0.393228 0.588707 O\n0.929029 0.131903 0.569790 O\n0.892569 0.238705 0.710479 O\n0.745748 0.623386 0.474330 O\n0.844141 0.315678 0.874551 O\n0.683703 0.631594 0.634311 O\n0.896567 0.050437 0.812608 O\n0.868097 0.070971 0.430210 O\n0.985083 0.654800 0.726965 O\n0.051089 0.401924 0.058764 O\n0.871460 0.793971 0.860380 O\n0.795374 0.851701 0.631863 O\n0.603964 0.429221 0.425148 O\n0.886610 0.532512 0.929932 O\n0.669004 0.099214 0.579326 O\n0.570779 0.396036 0.574852 O\n0.472425 0.668911 0.530884 O\n0.616337 0.262531 0.726048 O\n0.606772 0.158600 0.411293 O\n0.665387 0.979271 0.765231 O\n0.358282 0.790241 0.388301 O\n0.547594 0.875905 0.565643 O\n0.411164 0.037170 0.440076 O\n",
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"elements": [
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"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.423695517262833,
"density_atomic": 0.10269072281772212,
"volume": 1558.076480618438,
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"formula_full": "Mg32 Si32 O96",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -1198.23374226,
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"updated_at": "2021-11-28T01:34:55.145000Z",
"spacegroup": 5
}
]
}