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{
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"structure_string": "Rb2 Sb1 Au1 Cl6\n1.0\n6.504546 -0.000000 3.755401\n2.168182 6.132545 3.755401\n0.000000 0.000000 7.510802\nRb Sb Au Cl\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n0.750145 0.249855 0.249855 Cl\n0.249855 0.249855 0.750145 Cl\n0.249855 0.750144 0.750145 Cl\n0.249855 0.750144 0.249855 Cl\n0.750145 0.249855 0.750145 Cl\n0.750145 0.750144 0.249855 Cl\n",
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{
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{
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{
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"created_at": "2022-09-04T14:36:20.042809Z",
"updated_at": "2022-09-04T14:36:20.042833Z",
"structure_string": "Rb2 Al1 Au1 I6\n1.0\n7.055849 -0.000000 4.073697\n2.351950 6.652318 4.073697\n-0.000000 -0.000000 8.147393\nRb Al Au I\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 Al\n0.500000 0.500000 0.500000 Au\n0.756561 0.243439 0.243439 I\n0.243439 0.243439 0.756561 I\n0.243439 0.756561 0.756561 I\n0.243439 0.756561 0.243439 I\n0.756561 0.243439 0.756561 I\n0.756561 0.756561 0.243439 I\n",
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{
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{
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"structure_string": "K6 U6 Si4 O26\n1.0\n9.617710 0.000000 0.000000\n-4.808855 8.329182 -0.000000\n0.000000 -0.000000 8.437848\nK U Si O\n6 6 4 26\ndirect\n0.959566 0.574138 0.750000 K\n0.040433 0.614570 0.250000 K\n0.425862 0.385430 0.750000 K\n0.385429 0.425862 0.250000 K\n0.614570 0.040433 0.750000 K\n0.574137 0.959566 0.250000 K\n0.755757 0.755757 0.000000 U\n1.000000 0.244243 0.000000 U\n0.244243 -0.000000 0.500000 U\n0.244243 -0.000000 0.000000 U\n0.755757 0.755757 0.500000 U\n1.000000 0.244243 0.500000 U\n0.666667 0.333333 0.446046 Si\n0.333333 0.666667 0.946046 Si\n0.666667 0.333333 0.053955 Si\n0.333333 0.666667 0.553955 Si\n0.176993 0.503494 0.489438 O\n0.194561 0.194561 0.500000 O\n0.743889 0.747401 0.750000 O\n0.503494 0.176993 0.989438 O\n0.673498 0.496505 0.510562 O\n0.003511 0.256111 0.750000 O\n0.252599 0.996488 0.750000 O\n0.823007 0.326502 0.510562 O\n0.194561 0.194561 0.000000 O\n0.747400 0.743889 0.250000 O\n0.176993 0.503494 0.010562 O\n0.496504 0.673498 0.489438 O\n0.256111 0.003512 0.250000 O\n0.496504 0.673498 0.010562 O\n0.823007 0.326502 0.989438 O\n0.673498 0.496505 0.989438 O\n1.000000 0.805438 0.500000 O\n0.503494 0.176993 0.510562 O\n0.805438 -0.000000 0.500000 O\n0.666667 0.333333 0.250000 O\n1.000000 0.805438 0.000000 O\n0.326502 0.823007 0.489438 O\n0.326502 0.823007 0.010562 O\n0.996488 0.252599 0.250000 O\n0.805438 -0.000000 0.000000 O\n0.333333 0.666667 0.750000 O\n",
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{
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"structure_string": "Sm1 Y1 Co2 Ni2\n1.0\n4.417512 0.007778 -2.551018\n-1.406852 4.112327 -2.670525\n0.005371 -0.007778 5.101184\nSm Y Co Ni\n1 1 2 2\ndirect\n0.747195 0.247196 0.499999 Sm\n0.002771 0.002771 -0.000000 Y\n0.374839 0.124665 0.749825 Co\n0.374840 0.625014 0.250174 Co\n0.374374 0.625178 0.749196 Ni\n0.875981 0.625178 0.250803 Ni\n",
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{
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"structure_string": "Li12 In8 P12 O48\n1.0\n8.594864 0.000000 0.008211\n0.000000 8.951855 0.000000\n0.011775 0.000000 12.276505\nLi In P O\n12 8 12 48\ndirect\n0.825444 0.214258 0.179316 Li\n0.415571 0.583395 0.183460 Li\n0.084429 0.083394 0.316540 Li\n0.915570 0.916606 0.683460 Li\n0.065720 0.508666 0.652303 Li\n0.434279 0.008666 0.847696 Li\n0.584428 0.416606 0.816540 Li\n0.565720 0.991334 0.152304 Li\n0.325444 0.285742 0.679316 Li\n0.174555 0.785743 0.820684 Li\n0.674555 0.714258 0.320684 Li\n0.934279 0.491334 0.347696 Li\n0.740924 0.035337 0.397507 In\n0.736177 0.469711 0.601695 In\n0.763821 0.969711 0.898304 In\n0.240923 0.464663 0.897506 In\n0.259075 0.964664 0.602493 In\n0.759075 0.535337 0.102493 In\n0.236178 0.030289 0.101695 In\n0.263822 0.530290 0.398304 In\n0.609532 0.122873 0.657463 P\n0.454071 0.753179 0.990887 P\n0.045927 0.253179 0.509113 P\n0.890466 0.622874 0.842536 P\n0.390467 0.877127 0.342537 P\n0.109533 0.377127 0.157463 P\n0.884688 0.887778 0.154639 P\n0.954071 0.746821 0.490887 P\n0.615311 0.387778 0.345360 P\n0.384688 0.612222 0.654639 P\n0.115310 0.112222 0.845360 P\n0.545928 0.246821 0.009113 P\n0.878542 0.606109 0.965704 O\n0.621457 0.106109 0.534295 O\n0.087152 0.366590 0.417685 O\n0.412848 0.866590 0.082315 O\n0.378542 0.893891 0.465705 O\n0.912847 0.633411 0.582315 O\n0.587151 0.133410 0.917684 O\n0.549963 0.827459 0.899080 O\n0.455495 0.377759 0.399957 O\n0.940817 0.422107 0.196223 O\n0.559182 0.922107 0.303776 O\n0.384156 0.706545 0.315166 O\n0.115843 0.206545 0.184833 O\n0.615843 0.293455 0.684833 O\n0.884156 0.793456 0.815166 O\n0.121457 0.393891 0.034295 O\n0.044505 0.877759 0.100043 O\n0.544504 0.622242 0.600042 O\n0.955494 0.122242 0.899957 O\n0.950036 0.327459 0.600919 O\n0.450036 0.172542 0.100920 O\n0.049963 0.672542 0.399080 O\n0.960123 0.127057 0.448444 O\n0.539876 0.627057 0.051555 O\n0.039876 0.872944 0.551555 O\n0.460123 0.372943 0.948444 O\n0.888259 0.002076 0.251113 O\n0.611740 0.502076 0.248887 O\n0.111740 0.997924 0.748886 O\n0.388259 0.497924 0.751113 O\n0.676782 0.234883 0.304113 O\n0.823217 0.734884 0.195886 O\n0.323217 0.765117 0.695886 O\n0.176782 0.265117 0.804113 O\n0.761342 0.954809 0.074165 O\n0.738657 0.454809 0.425835 O\n0.238657 0.045192 0.925835 O\n0.440817 0.077893 0.696223 O\n0.731305 0.029625 0.718991 O\n0.768694 0.529625 0.781008 O\n0.268694 0.970376 0.281008 O\n0.231305 0.470376 0.218992 O\n0.800161 0.807762 0.441009 O\n0.699838 0.307762 0.058991 O\n0.199838 0.192238 0.558991 O\n0.300161 0.692238 0.941009 O\n0.059182 0.577893 0.803776 O\n0.261342 0.545192 0.574165 O\n",
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"created_at": "2022-09-04T14:36:38.578298Z",
"updated_at": "2022-09-04T14:36:38.578323Z",
"structure_string": "Cu4 H6 Cl2 O6\n1.0\n5.766728 0.016922 0.000000\n-0.287365 5.679112 0.000000\n0.000000 0.000000 6.147312\nCu H Cl O\n4 6 2 6\ndirect\n0.995749 0.520617 0.750000 Cu\n0.500001 0.500000 0.000000 Cu\n0.500001 0.500000 0.500000 Cu\n0.004252 0.479383 0.250000 Cu\n0.799421 0.191628 0.534980 H\n0.200581 0.808371 0.465020 H\n0.799421 0.191628 0.965020 H\n0.452259 0.165003 0.750000 H\n0.200581 0.808371 0.034980 H\n0.547742 0.834997 0.250000 H\n0.279278 0.113569 0.250000 Cl\n0.720723 0.886430 0.750000 Cl\n0.189592 0.636152 0.005177 O\n0.810410 0.363848 0.505177 O\n0.611104 0.676277 0.250000 O\n0.388897 0.323722 0.750000 O\n0.189592 0.636152 0.494823 O\n0.810410 0.363848 0.994823 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cu",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-O",
"density": 3.5225214272169243,
"density_atomic": 0.08939492570029069,
"volume": 201.35371061605423,
"volume_molar": 6.7365577104343615,
"formula_full": "Cu4 H6 Cl2 O6",
"formula_reduced": "Cu2H3ClO3",
"formula_anonymous": "AB2C3D3",
"energy_above_hull": 1.7777917186111114,
"spacegroup": 11
},
{
"id": "jvasp-97402",
"created_at": "2022-09-04T14:36:20.145179Z",
"updated_at": "2022-09-04T14:36:20.145201Z",
"structure_string": "Cu4 Hg4 S4 I4\n1.0\n7.062357 0.000000 0.000000\n0.000000 7.182381 0.000000\n0.000000 0.000000 8.471726\nCu Hg S I\n4 4 4 4\ndirect\n0.293368 0.077102 0.357037 Cu\n0.793368 0.922898 0.642963 Cu\n0.793368 0.422898 0.857037 Cu\n0.293368 0.577102 0.142963 Cu\n0.189346 0.032831 0.946766 Hg\n0.689346 0.967169 0.053235 Hg\n0.689346 0.467169 0.446766 Hg\n0.189346 0.532831 0.553235 Hg\n0.875399 0.117521 0.841696 S\n0.375398 0.882479 0.158305 S\n0.375398 0.382479 0.341696 S\n0.875399 0.617521 0.658305 S\n0.408358 0.915633 0.624247 I\n0.908358 0.084367 0.375754 I\n0.908358 0.584367 0.124246 I\n0.408358 0.415633 0.875754 I\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cu",
"Hg",
"S",
"I"
],
"chemical_system": "Cu-Hg-I-S",
"density": 6.539849007112141,
"density_atomic": 0.03723316674075217,
"volume": 429.7243936140355,
"volume_molar": 16.174129914683544,
"formula_full": "Cu4 Hg4 S4 I4",
"formula_reduced": "CuHgSI",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.0,
"spacegroup": 33
}
]
}