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{
"id": "mp-686702",
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"structure_string": "Ca4 Al11 Si13 Ag3 O48\n1.0\n12.206838 0.000000 0.000000\n0.070539 12.226400 0.000000\n0.068523 0.123020 12.849501\nCa Al Si Ag O\n4 11 13 3 48\ndirect\n0.183628 0.817311 0.780393 Ca\n0.820997 0.823285 0.783794 Ca\n0.808693 0.186641 0.788495 Ca\n0.185129 0.192104 0.774536 Ca\n0.814192 0.366679 0.003675 Al\n0.999183 0.805302 0.373992 Al\n0.807988 0.004736 0.372031 Al\n0.003168 0.196456 0.610266 Al\n0.195610 0.997914 0.607908 Al\n0.002790 0.805735 0.611594 Al\n0.810216 0.007712 0.615000 Al\n0.001441 0.365241 0.830191 Al\n0.000566 0.639623 0.838316 Al\n0.360805 0.999177 0.833480 Al\n0.633538 0.998984 0.834918 Al\n0.186778 0.368315 0.004581 Si\n0.363037 0.183093 0.002549 Si\n0.814768 0.632864 0.008319 Si\n0.003239 0.366611 0.181158 Si\n0.001991 0.622491 0.180304 Si\n0.365115 0.999426 0.179862 Si\n0.620992 0.000736 0.182480 Si\n0.003253 0.188666 0.366653 Si\n0.188012 0.001711 0.369266 Si\n0.190084 0.626106 0.003557 Si\n0.367376 0.812317 0.009046 Si\n0.622981 0.186544 0.003232 Si\n0.629303 0.814300 0.010433 Si\n0.806926 0.806453 0.209644 Ag\n0.190984 0.795736 0.211301 Ag\n0.797260 0.196123 0.199649 Ag\n0.492424 0.211235 0.990975 O\n0.301908 0.696846 0.023454 O\n0.690976 0.296111 0.021397 O\n0.787660 0.506406 0.997328 O\n0.700820 0.703025 0.028781 O\n0.111891 0.350998 0.107818 O\n0.342073 0.102248 0.102462 O\n0.111781 0.644873 0.106165 O\n0.641540 0.106350 0.105423 O\n0.339860 0.884214 0.114954 O\n0.893743 0.335533 0.115935 O\n0.650271 0.889032 0.114369 O\n0.891341 0.656205 0.112527 O\n0.997479 0.495278 0.215509 O\n0.492177 0.995641 0.215913 O\n0.014405 0.291372 0.283175 O\n0.285847 0.002957 0.278713 O\n0.700720 0.010484 0.277858 O\n0.013111 0.704882 0.274382 O\n0.111296 0.109789 0.348094 O\n0.119088 0.889101 0.347840 O\n0.891302 0.121834 0.336959 O\n0.884647 0.886421 0.341166 O\n0.999734 0.240074 0.481418 O\n0.247313 0.003083 0.480997 O\n0.752639 0.012174 0.494605 O\n0.996881 0.742610 0.493882 O\n0.120899 0.116816 0.632638 O\n0.127537 0.874570 0.629071 O\n0.882704 0.128009 0.645722 O\n0.889883 0.890292 0.640760 O\n0.020947 0.282013 0.721342 O\n0.269105 0.995187 0.730397 O\n0.733937 0.999918 0.737879 O\n0.003067 0.738377 0.739393 O\n0.497333 0.996717 0.813851 O\n0.997847 0.503598 0.819983 O\n0.128888 0.677099 0.901368 O\n0.671655 0.122087 0.901284 O\n0.675324 0.876493 0.906314 O\n0.878801 0.687707 0.907602 O\n0.126518 0.324351 0.899809 O\n0.315736 0.123061 0.898187 O\n0.320594 0.875869 0.905920 O\n0.880974 0.313567 0.892473 O\n0.222120 0.497557 0.993649 O\n0.299557 0.298429 0.018956 O\n0.498604 0.786114 0.003682 O\n",
"nsites": 79,
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"elements": [
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],
"chemical_system": "Ag-Al-Ca-O-Si",
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"density_atomic": 0.041194482141820116,
"volume": 1917.7325673867424,
"volume_molar": 14.618804380809049,
"formula_full": "Ca4 Al11 Si13 Ag3 O48",
"formula_reduced": "Ca4Al11Si13(AgO16)3",
"formula_anonymous": "A3B4C11D13E48",
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"updated_at": "2021-11-28T01:38:10.242000Z",
"spacegroup": 1
},
{
"id": "mp-1258227",
"created_at": "2022-09-04T14:40:53.756299Z",
"structure_string": "Ca4 Al2 Ag2 O10\n1.0\n5.109469 -0.041080 -1.797393\n-0.604509 5.327483 -1.844896\n-0.107981 0.047014 8.878442\nCa Al Ag O\n4 2 2 10\ndirect\n0.123532 0.645123 0.241943 Ca\n0.421287 0.902779 0.755335 Ca\n0.921616 0.356881 0.755663 Ca\n0.622810 0.101185 0.241509 Ca\n0.274136 0.317169 0.500390 Al\n0.774079 0.687376 0.500256 Al\n0.513285 0.503755 0.000487 Ag\n0.012875 0.001781 0.000405 Ag\n0.597935 0.410780 0.500754 O\n0.098031 0.594401 0.500865 O\n0.594832 0.753383 0.315120 O\n0.295329 0.249071 0.683813 O\n0.094936 0.066181 0.315021 O\n0.795455 0.939127 0.683751 O\n0.273811 0.764425 0.934195 O\n0.265957 0.315702 0.070175 O\n0.767035 0.260538 0.071053 O\n0.772722 0.675212 0.933142 O\n",
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"formula_full": "Ca4 Al2 Ag2 O10",
"formula_reduced": "Ca2AlAgO5",
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"updated_at": "2021-11-28T01:34:58.463000Z",
"spacegroup": 9
},
{
"id": "mp-1375904",
"created_at": "2022-09-04T14:42:15.034261Z",
"structure_string": "Ca4 Al2 Ag2 O10\n1.0\n-2.738209 2.923029 7.457607\n2.738209 -2.923029 7.457607\n2.738209 2.923029 -7.457607\nCa Al Ag O\n4 2 2 10\ndirect\n0.353392 0.864482 0.447163 Ca\n0.082681 0.593770 0.447163 Ca\n0.646608 0.093770 0.511089 Ca\n0.917319 0.364482 0.511089 Ca\n0.673750 0.717487 0.891237 Al\n0.326250 0.217487 0.043738 Al\n0.500000 0.494575 0.994575 Ag\n0.000000 0.994575 0.994575 Ag\n0.595316 0.391289 0.486605 O\n0.404684 0.891289 0.795973 O\n0.253367 0.394896 0.960262 O\n0.746633 0.706895 0.141529 O\n0.934634 0.894896 0.141529 O\n0.065366 0.206895 0.960262 O\n0.270740 0.766861 0.977737 O\n0.729260 0.706997 0.496121 O\n0.710876 0.206997 0.977737 O\n0.289124 0.266861 0.496121 O\n",
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"density": 4.103419694858535,
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"volume": 238.7586981721965,
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"formula_full": "Ca4 Al2 Ag2 O10",
"formula_reduced": "Ca2AlAgO5",
"formula_anonymous": "ABC2D5",
"energy": -115.65572550000002,
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"updated_at": "2021-11-28T01:35:41.202000Z",
"spacegroup": 46
},
{
"id": "mp-11430",
"created_at": "2022-09-04T14:40:24.255314Z",
"structure_string": "Ca3 Al7 Ag2\n1.0\n9.108244 -2.818527 0.000000\n9.108244 2.818527 0.000000\n8.236056 0.000000 4.803288\nCa Al Ag\n3 7 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.143290 0.143290 0.143290 Ca\n0.856710 0.856710 0.856710 Ca\n0.414394 0.414394 0.923693 Al\n0.923693 0.414394 0.414394 Al\n0.500000 0.500000 0.500000 Al\n0.585606 0.585606 0.076307 Al\n0.414394 0.923693 0.414394 Al\n0.076307 0.585606 0.585606 Al\n0.585606 0.076307 0.585606 Al\n0.664329 0.664329 0.664329 Ag\n0.335671 0.335671 0.335671 Ag\n",
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"volume": 246.61840167608702,
"volume_molar": 12.376422740830133,
"formula_full": "Ca3 Al7 Ag2",
"formula_reduced": "Ca3Al7Ag2",
"formula_anonymous": "A2B3C7",
"energy": -41.62241407,
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"spacegroup": 166
},
{
"id": "mp-1111736",
"created_at": "2022-09-04T14:41:55.758702Z",
"structure_string": "Rb2 Al1 Ag1 Br6\n1.0\n0.000000 5.415057 5.415057\n5.415057 0.000000 5.415057\n5.415057 5.415057 0.000000\nRb Al Ag Br\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 Ag\n0.765221 0.234779 0.234779 Br\n0.234779 0.234779 0.765221 Br\n0.234779 0.765221 0.765221 Br\n0.234779 0.765221 0.234779 Br\n0.765221 0.234779 0.765221 Br\n0.765221 0.765221 0.234779 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.105777973553455,
"density_atomic": 0.03148914777131396,
"volume": 317.5697250565104,
"volume_molar": 19.124495854048046,
"formula_full": "Rb2 Al1 Ag1 Br6",
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"energy": -33.63066897,
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{
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"structure_string": "Na6 Al6 Si6 Ag2 Br2 O24\n1.0\n6.394421 6.389517 0.000000\n-6.394421 6.389517 0.000000\n0.000000 0.001891 9.044048\nNa Al Si Ag Br O\n6 6 6 2 2 24\ndirect\n0.812110 0.309678 0.190570 Na\n0.688872 0.190422 0.689457 Na\n0.309678 0.812110 0.690570 Na\n0.689424 0.809697 0.309684 Na\n0.190422 0.688872 0.189457 Na\n0.809697 0.689424 0.809684 Na\n0.498535 0.499673 0.749716 Al\n0.001815 0.249952 0.501136 Al\n0.750022 0.999945 0.000076 Al\n0.249952 0.001815 0.001136 Al\n0.999945 0.750021 0.500076 Al\n0.499673 0.498535 0.249716 Al\n0.250033 0.500547 0.500563 Si\n0.500547 0.250033 0.000563 Si\n0.000068 0.999844 0.249681 Si\n0.999844 0.000068 0.749681 Si\n0.499527 0.749980 0.000352 Si\n0.749980 0.499527 0.500352 Si\n0.164993 0.335062 0.835934 Ag\n0.335062 0.164993 0.335934 Ag\n0.997030 0.502863 0.001157 Br\n0.502863 0.997030 0.501157 Br\n0.348109 0.443071 0.358810 O\n0.650790 0.443553 0.641640 O\n0.149557 0.361956 0.560500 O\n0.850320 0.359251 0.444463 O\n0.443071 0.348109 0.858810 O\n0.560682 0.352020 0.137729 O\n0.361956 0.149557 0.060500 O\n0.640906 0.150340 0.942794 O\n0.056623 0.141082 0.348851 O\n0.940874 0.137777 0.648081 O\n0.141082 0.056623 0.848851 O\n0.858201 0.056559 0.151567 O\n0.137777 0.940874 0.148081 O\n0.859327 0.943159 0.849616 O\n0.056559 0.858201 0.651567 O\n0.943159 0.859327 0.349616 O\n0.359251 0.850320 0.944463 O\n0.641472 0.848397 0.056207 O\n0.443553 0.650790 0.141640 O\n0.555311 0.650400 0.859384 O\n0.150340 0.640906 0.442794 O\n0.848397 0.641472 0.556207 O\n0.352020 0.560682 0.637729 O\n0.650400 0.555311 0.359384 O\n",
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"formula_full": "Na6 Al6 Si6 Ag2 Br2 O24",
"formula_reduced": "Na3Al3Si3AgBrO12",
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"updated_at": "2021-11-28T01:36:11.698000Z",
"spacegroup": 9
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{
"id": "mp-1111586",
"created_at": "2022-09-04T14:46:07.083188Z",
"structure_string": "Na2 Al1 Ag1 Br6\n1.0\n0.000000 5.335695 5.335695\n5.335695 0.000000 5.335695\n5.335695 5.335695 0.000000\nNa Al Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ag\n0.763735 0.236265 0.236265 Br\n0.236265 0.236265 0.763735 Br\n0.236265 0.763735 0.763735 Br\n0.236265 0.763735 0.236265 Br\n0.763735 0.236265 0.763735 Br\n0.763735 0.763735 0.236265 Br\n",
"nsites": 10,
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],
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"volume": 303.81064369055173,
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"formula_full": "Na2 Al1 Ag1 Br6",
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"spacegroup": 225
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{
"id": "mp-1112104",
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"structure_string": "K2 Al1 Ag1 Br6\n1.0\n0.000000 5.381863 5.381863\n5.381863 0.000000 5.381863\n5.381863 5.381863 0.000000\nK Al Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ag\n0.764613 0.235387 0.235387 Br\n0.235387 0.235387 0.764613 Br\n0.235387 0.764613 0.764613 Br\n0.235387 0.764613 0.235387 Br\n0.764613 0.235387 0.764613 Br\n0.764613 0.764613 0.235387 Br\n",
"nsites": 10,
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"formula_full": "K2 Al1 Ag1 Br6",
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{
"id": "mp-1113577",
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"structure_string": "Cs2 Al1 Ag1 Br6\n1.0\n0.000000 5.468658 5.468658\n5.468658 0.000000 5.468658\n5.468658 5.468658 0.000000\nCs Al Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ag\n0.766295 0.233705 0.233705 Br\n0.233705 0.233705 0.766295 Br\n0.233705 0.766295 0.766295 Br\n0.233705 0.766295 0.233705 Br\n0.766295 0.233705 0.766295 Br\n0.766295 0.766295 0.233705 Br\n",
"nsites": 10,
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{
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{
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{
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}