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{
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"results": [
{
"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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"spacegroup": 225
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{
"id": "mp-43068",
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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",
"nsites": 46,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Ag-Al-Br-Na-O-Si",
"density": 2.75892360658298,
"density_atomic": 0.06224374591056596,
"volume": 739.0300716491975,
"volume_molar": 9.675093733357288,
"formula_full": "Na6 Al6 Si6 Ag2 Br2 O24",
"formula_reduced": "Na3Al3Si3AgBrO12",
"formula_anonymous": "ABC3D3E3F12",
"energy": -325.67048485,
"energy_per_atom": -7.079793148913043,
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"energy_uncorrected": -308.11448485,
"band_gap": 3.3353,
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"total_magnetization": 2.27e-05,
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"updated_at": "2021-11-28T01:36:11.698000Z",
"spacegroup": 9
},
{
"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,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Ag",
"Br"
],
"chemical_system": "Ag-Al-Br-Rb",
"density": 4.105777973553455,
"density_atomic": 0.03148914777131396,
"volume": 317.5697250565104,
"volume_molar": 19.124495854048046,
"formula_full": "Rb2 Al1 Ag1 Br6",
"formula_reduced": "Rb2AlAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.63066897,
"energy_per_atom": -3.3630668970000004,
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"energy_uncorrected": -30.42666897,
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"updated_at": "2021-11-28T01:35:39.972000Z",
"spacegroup": 225
},
{
"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",
"nsites": 12,
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"elements": [
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"Al",
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],
"chemical_system": "Ag-Al-Ca",
"density": 3.5338776869612056,
"density_atomic": 0.04865816953822048,
"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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"band_gap": 0.0,
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"total_magnetization": 0.015868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.836000Z",
"spacegroup": 166
},
{
"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",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ag-Al-Ca-O",
"density": 4.066806746108892,
"density_atomic": 0.0747172535215372,
"volume": 240.90821265012787,
"volume_molar": 8.059906482328238,
"formula_full": "Ca4 Al2 Ag2 O10",
"formula_reduced": "Ca2AlAgO5",
"formula_anonymous": "ABC2D5",
"energy": -115.77752826,
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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",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ag-Al-Ca-O",
"density": 4.103419694858535,
"density_atomic": 0.07538992354120695,
"volume": 238.7586981721965,
"volume_molar": 7.987991600374013,
"formula_full": "Ca4 Al2 Ag2 O10",
"formula_reduced": "Ca2AlAgO5",
"formula_anonymous": "ABC2D5",
"energy": -115.65572550000002,
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"total_magnetization": 1.6e-06,
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"updated_at": "2021-11-28T01:35:41.202000Z",
"spacegroup": 46
},
{
"id": "mp-677550",
"created_at": "2022-09-04T14:44:59.997123Z",
"structure_string": "Ca5 Al12 Si12 Ag2 O48\n1.0\n12.174520 0.000000 0.000000\n0.042060 12.181115 0.000000\n0.121034 0.106089 12.928246\nCa Al Si Ag O\n5 12 12 2 48\ndirect\n0.803804 0.801314 0.770740 Ca\n0.186560 0.815989 0.216765 Ca\n0.816008 0.813803 0.222414 Ca\n0.816989 0.183950 0.217832 Ca\n0.180133 0.179130 0.216290 Ca\n0.999604 0.638564 0.822791 Al\n0.636963 0.997044 0.823912 Al\n0.196442 0.995401 0.626424 Al\n0.001113 0.196556 0.623725 Al\n0.804386 0.000270 0.388574 Al\n0.999783 0.804157 0.389048 Al\n0.194411 0.997558 0.388214 Al\n0.998298 0.195508 0.387955 Al\n0.364438 0.001180 0.165636 Al\n0.002502 0.635827 0.167831 Al\n0.001507 0.363833 0.165637 Al\n0.636340 0.001471 0.167681 Al\n0.369111 0.814689 0.996136 Si\n0.813922 0.371572 0.998866 Si\n0.633951 0.189446 0.994193 Si\n0.187325 0.371561 0.991839 Si\n0.370054 0.187293 0.991708 Si\n0.372006 0.996791 0.822044 Si\n0.998039 0.374947 0.821854 Si\n0.810831 0.002980 0.621804 Si\n0.006745 0.811325 0.623508 Si\n0.633121 0.811530 0.000198 Si\n0.812021 0.634786 0.999345 Si\n0.188615 0.634786 0.994395 Si\n0.196721 0.190490 0.784566 Ag\n0.806524 0.200732 0.789575 Ag\n0.689183 0.689402 0.999771 O\n0.308424 0.696002 0.989023 O\n0.696073 0.308900 0.987753 O\n0.214546 0.501760 0.000717 O\n0.501777 0.213554 0.998187 O\n0.339863 0.892745 0.898523 O\n0.890139 0.341997 0.898006 O\n0.110867 0.346061 0.890309 O\n0.343867 0.111494 0.891098 O\n0.676613 0.875579 0.895346 O\n0.873783 0.674764 0.892895 O\n0.113327 0.665620 0.897410 O\n0.669823 0.118838 0.891893 O\n0.500920 0.994884 0.796047 O\n0.992796 0.501483 0.791605 O\n0.726317 0.973102 0.719501 O\n0.970305 0.725643 0.718225 O\n0.990070 0.291459 0.727907 O\n0.296449 0.000877 0.724130 O\n0.892991 0.893177 0.634190 O\n0.114554 0.877065 0.649635 O\n0.875693 0.116157 0.646470 O\n0.112143 0.111569 0.653991 O\n0.002229 0.748718 0.513655 O\n0.256783 0.995768 0.505059 O\n0.997491 0.259886 0.504666 O\n0.747480 0.001771 0.513314 O\n0.875840 0.876471 0.370843 O\n0.119845 0.876508 0.362370 O\n0.876024 0.121664 0.365654 O\n0.115605 0.115966 0.362689 O\n0.732867 0.999360 0.266854 O\n0.995383 0.730571 0.268578 O\n0.999480 0.263102 0.261612 O\n0.263659 0.000238 0.261976 O\n0.001953 0.499509 0.189691 O\n0.500009 0.004287 0.190215 O\n0.326134 0.874903 0.102473 O\n0.874353 0.324804 0.102493 O\n0.124724 0.322872 0.095372 O\n0.324208 0.125926 0.096693 O\n0.677283 0.876118 0.102794 O\n0.877947 0.678182 0.101050 O\n0.127861 0.677382 0.102386 O\n0.678215 0.125763 0.098664 O\n0.501603 0.792735 0.001272 O\n0.791810 0.502660 0.003203 O\n0.302820 0.303225 0.976490 O\n",
"nsites": 79,
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"elements": [
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],
"chemical_system": "Ag-Al-Ca-O-Si",
"density": 1.5978790986218265,
"density_atomic": 0.04120487426003479,
"volume": 1917.2489036478692,
"volume_molar": 14.615117430029297,
"formula_full": "Ca5 Al12 Si12 Ag2 O48",
"formula_reduced": "Ca5Al12Si12(AgO24)2",
"formula_anonymous": "A2B5C12D12E48",
"energy": -614.3526979,
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"updated_at": "2021-11-28T01:36:46.246000Z",
"spacegroup": 1
},
{
"id": "mp-686702",
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