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{
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{
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{
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"formula_full": "Ca2 Zn3 Ag1",
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{
"id": "mp-1227020",
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"structure_string": "Ca2 Zn2 Ag2\n1.0\n2.329819 5.354634 0.000000\n-2.329819 5.354634 0.000000\n0.000000 4.946517 5.442014\nCa Zn Ag\n2 2 2\ndirect\n0.451681 0.451681 0.300144 Ca\n0.548319 0.548319 0.699856 Ca\n0.159429 0.159429 0.895321 Zn\n0.840571 0.840571 0.104679 Zn\n0.829570 0.829570 0.731228 Ag\n0.170430 0.170430 0.268772 Ag\n",
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{
"id": "mp-1227017",
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"structure_string": "Ca4 Zn1 Ag3\n1.0\n4.071631 0.000000 0.000000\n0.000000 4.668097 0.000000\n0.000000 0.000000 11.424333\nCa Zn Ag\n4 1 3\ndirect\n0.500000 0.500000 0.143799 Ca\n0.000000 0.500000 0.642065 Ca\n0.000000 0.000000 0.357999 Ca\n0.500000 0.000000 0.856792 Ca\n0.500000 0.500000 0.429536 Zn\n0.000000 0.500000 0.925490 Ag\n0.000000 0.000000 0.074519 Ag\n0.500000 0.000000 0.569800 Ag\n",
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"formula_full": "Ca4 Zn1 Ag3",
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"formula_anonymous": "AB3C4",
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{
"id": "mp-1096168",
"created_at": "2022-09-04T14:41:12.378227Z",
"structure_string": "Ca2 Zn1 Ag1\n1.0\n-6.215381 6.282232 8.781065\n6.215381 -6.282232 8.781065\n6.215381 6.282232 -8.781065\nCa Zn Ag\n2 1 1\ndirect\n0.739756 0.000000 0.739756 Ca\n0.260244 0.000000 0.260244 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Ag\n",
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"volume": 1371.4782031556153,
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"formula_full": "Ca2 Zn1 Ag1",
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"updated_at": "2021-11-28T01:35:13.346000Z",
"spacegroup": 71
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{
"id": "mp-1201374",
"created_at": "2022-09-04T14:47:36.915738Z",
"structure_string": "Cs4 Ca2 Ag4 H8 C12 S12 N12 O4\n1.0\n8.338912 0.000000 0.000000\n0.000000 19.350501 0.000000\n-0.048109 0.000000 8.155751\nCs Ca Ag H C S N O\n4 2 4 8 12 12 12 4\ndirect\n0.752055 0.882738 0.977309 Cs\n0.247945 0.382738 0.522691 Cs\n0.247945 0.117262 0.022691 Cs\n0.752055 0.617262 0.477309 Cs\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.271323 0.782704 0.014888 Ag\n0.728677 0.282704 0.485112 Ag\n0.728677 0.217296 0.985112 Ag\n0.271323 0.717296 0.514888 Ag\n0.663297 0.954901 0.526767 H\n0.336703 0.454901 0.973233 H\n0.336703 0.045099 0.473233 H\n0.663297 0.545099 0.026767 H\n0.662564 0.023299 0.629027 H\n0.337436 0.523299 0.870973 H\n0.337436 0.976701 0.370973 H\n0.662564 0.476701 0.129027 H\n0.185251 0.939419 0.870258 C\n0.814749 0.439419 0.629742 C\n0.814749 0.060581 0.129742 C\n0.185251 0.560581 0.370258 C\n0.016621 0.673243 0.862497 C\n0.983379 0.173243 0.637503 C\n0.983379 0.326757 0.137503 C\n0.016621 0.826757 0.362497 C\n0.524131 0.653114 0.960897 C\n0.475869 0.153114 0.539103 C\n0.475869 0.346886 0.039103 C\n0.524131 0.846886 0.460897 C\n0.297969 0.914589 0.025199 S\n0.702031 0.414589 0.474801 S\n0.702031 0.085411 0.974801 S\n0.297969 0.585411 0.525199 S\n0.063453 0.750752 0.796719 S\n0.936547 0.250752 0.703281 S\n0.936547 0.249248 0.203281 S\n0.063453 0.749248 0.296719 S\n0.523656 0.718812 0.089662 S\n0.476344 0.218812 0.410338 S\n0.476344 0.281188 0.910338 S\n0.523656 0.781188 0.589662 S\n0.102515 0.960090 0.762099 N\n0.897485 0.460090 0.737901 N\n0.897485 0.039910 0.237901 N\n0.102515 0.539910 0.262099 N\n0.980192 0.616966 0.904788 N\n0.019808 0.116966 0.595212 N\n0.019808 0.383034 0.095212 N\n0.980192 0.883034 0.404788 N\n0.529757 0.603806 0.874365 N\n0.470243 0.103806 0.625635 N\n0.470243 0.396194 0.125635 N\n0.529757 0.896194 0.374365 N\n0.729572 0.983602 0.600333 O\n0.270428 0.483602 0.899667 O\n0.270428 0.016398 0.399667 O\n0.729572 0.516398 0.100333 O\n",
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"formula_full": "Cs4 Ca2 Ag4 H8 C12 S12 N12 O4",
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"spacegroup": 14
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{
"id": "mp-568978",
"created_at": "2022-09-04T14:43:22.069207Z",
"structure_string": "Rb1 Cd1 Ag3 C6 N6\n1.0\n3.642888 -6.309667 0.000000\n3.642888 6.309667 0.000000\n0.000000 0.000000 8.278321\nRb Cd Ag C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.000000 Rb\n0.000000 0.000000 0.000000 Cd\n0.509657 0.019313 0.500000 Ag\n0.509657 0.490343 0.500000 Ag\n0.980687 0.490343 0.500000 Ag\n0.659194 0.009707 0.707564 C\n0.659194 0.649488 0.292436 C\n0.350512 0.009707 0.292436 C\n0.990293 0.649488 0.707564 C\n0.350512 0.340806 0.707564 C\n0.990293 0.340806 0.292436 C\n0.741505 0.741961 0.173813 N\n0.741505 0.999544 0.826187 N\n0.258039 0.258495 0.826187 N\n0.258039 0.999544 0.173813 N\n0.000456 0.258495 0.173813 N\n0.000456 0.741961 0.826187 N\n",
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"formula_full": "Rb1 Cd1 Ag3 C6 N6",
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{
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"structure_string": "Ag2 Sb2 C4 N4 Cl4 F12\n1.0\n8.885760 0.000000 0.000000\n0.000000 7.811020 0.000000\n0.000000 5.410861 9.242905\nAg Sb C N Cl F\n2 2 4 4 4 12\ndirect\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.169574 0.609151 0.539950 C\n0.830426 0.390849 0.460050 C\n0.169574 0.390849 0.960050 C\n0.830426 0.609151 0.039950 C\n0.092863 0.268462 0.961480 N\n0.907137 0.268462 0.461480 N\n0.092863 0.731538 0.538520 N\n0.907137 0.731538 0.038520 N\n0.269315 0.562950 0.956798 Cl\n0.269315 0.437050 0.543202 Cl\n0.730685 0.437050 0.043202 Cl\n0.730685 0.562950 0.456798 Cl\n0.438766 0.858449 0.405725 F\n0.561234 0.858449 0.905725 F\n0.297298 0.899077 0.013761 F\n0.561234 0.141551 0.594275 F\n0.549892 0.769343 0.180577 F\n0.549892 0.230657 0.319423 F\n0.438766 0.141551 0.094275 F\n0.297298 0.100923 0.486239 F\n0.702702 0.100923 0.986239 F\n0.450108 0.230657 0.819423 F\n0.450108 0.769343 0.680577 F\n0.702702 0.899077 0.513761 F\n",
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{
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{
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"nsites": 96,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "Ag-C-Cl-H-N",
"density": 2.239614795293155,
"density_atomic": 0.08577668816400251,
"volume": 1119.18520118719,
"volume_molar": 7.0207196021439335,
"formula_full": "Ag8 H48 C24 N12 Cl4",
"formula_reduced": "Ag2H12C6N3Cl",
"formula_anonymous": "AB2C3D6E12",
"energy": -525.9351143,
"energy_per_atom": -5.478490773958334,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -519.1471143,
"band_gap": 3.4426,
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"is_magnetic": false,
"total_magnetization": 0.0009958,
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"updated_at": "2021-11-28T01:34:31.808000Z",
"spacegroup": 33
},
{
"id": "mp-1202475",
"created_at": "2022-09-04T14:39:34.577140Z",
"structure_string": "Ag2 H48 C18 S6 N12 Cl2 O8\n1.0\n10.036843 0.000000 0.000000\n-1.058948 10.236707 0.000000\n-2.988439 -0.476201 10.505488\nAg H C S N Cl O\n2 48 18 6 12 2 8\ndirect\n0.533361 0.152745 0.451142 Ag\n0.466639 0.847255 0.548858 Ag\n0.746808 0.886358 0.735680 H\n0.253192 0.113642 0.264320 H\n0.255957 0.278854 0.715753 H\n0.744043 0.721146 0.284247 H\n0.590539 0.119473 0.223424 H\n0.409461 0.880527 0.776576 H\n0.921142 0.203701 0.808320 H\n0.078858 0.796299 0.191680 H\n0.478524 0.505057 0.607896 H\n0.521476 0.494943 0.392104 H\n0.845175 0.329283 0.139999 H\n0.154825 0.670717 0.860001 H\n0.002638 0.015440 0.898586 H\n0.997362 0.984560 0.101414 H\n0.006161 0.030130 0.737578 H\n0.993839 0.969870 0.262422 H\n0.980050 0.872014 0.798609 H\n0.019950 0.127986 0.201391 H\n0.826837 0.394615 0.832127 H\n0.173163 0.605385 0.167873 H\n0.654177 0.314666 0.774045 H\n0.345823 0.685334 0.225955 H\n0.750703 0.360696 0.664482 H\n0.249297 0.639304 0.335518 H\n0.167599 0.072194 0.640503 H\n0.832401 0.927806 0.359497 H\n0.236603 0.087681 0.507861 H\n0.763397 0.912319 0.492139 H\n0.077470 0.154244 0.504952 H\n0.922530 0.845756 0.495048 H\n0.500694 0.552089 0.817200 H\n0.499306 0.447911 0.182800 H\n0.462505 0.382707 0.838231 H\n0.537495 0.617293 0.161769 H\n0.324433 0.483458 0.794332 H\n0.675567 0.516542 0.205668 H\n0.536102 0.124962 0.005506 H\n0.463898 0.875038 0.994494 H\n0.717890 0.119853 0.025021 H\n0.282110 0.880147 0.974979 H\n0.645600 0.272883 0.015579 H\n0.354400 0.727117 0.984421 H\n0.936417 0.503087 0.338816 H\n0.063583 0.496913 0.661184 H\n0.021819 0.365563 0.403851 H\n0.978181 0.634437 0.596149 H\n0.049925 0.431585 0.262333 H\n0.950075 0.568415 0.737667 H\n0.740115 0.081503 0.744524 C\n0.259885 0.918497 0.255476 C\n0.956869 0.973421 0.801120 C\n0.043131 0.026579 0.198880 C\n0.758590 0.324229 0.760106 C\n0.241410 0.675771 0.239894 C\n0.343341 0.339174 0.575052 C\n0.656659 0.660826 0.424948 C\n0.181112 0.137043 0.565218 C\n0.818888 0.862957 0.434782 C\n0.425844 0.465830 0.780901 C\n0.574156 0.534170 0.219099 C\n0.763663 0.247659 0.276522 C\n0.236337 0.752341 0.723478 C\n0.640246 0.173919 0.052049 C\n0.359754 0.826081 0.947951 C\n0.972719 0.410998 0.315255 C\n0.027281 0.589002 0.684745 C\n0.560061 0.067840 0.687361 S\n0.439939 0.932160 0.312639 S\n0.351852 0.318630 0.420237 S\n0.648148 0.681370 0.579763 S\n0.775557 0.240994 0.435367 S\n0.224443 0.759006 0.564633 S\n0.806657 0.973877 0.760828 N\n0.193343 0.026123 0.239172 N\n0.814934 0.198877 0.775006 N\n0.185066 0.801123 0.224994 N\n0.262231 0.257261 0.626006 N\n0.737769 0.742739 0.373994 N\n0.418714 0.441441 0.648006 N\n0.581286 0.558559 0.351994 N\n0.658755 0.177539 0.188567 N\n0.341245 0.822461 0.811433 N\n0.859610 0.321897 0.235439 N\n0.140390 0.678103 0.764561 N\n0.819379 0.676062 0.012120 Cl\n0.180621 0.323938 0.987880 Cl\n0.859229 0.728792 0.145915 O\n0.140771 0.271208 0.854085 O\n0.776312 0.535915 0.009423 O\n0.223688 0.464085 0.990577 O\n0.940974 0.699619 0.963067 O\n0.059026 0.300381 0.036933 O\n0.704777 0.742394 0.936811 O\n0.295223 0.257606 0.063189 O\n",
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"elements": [
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],
"chemical_system": "Ag-C-Cl-H-N-O-S",
"density": 1.5994691607548883,
"density_atomic": 0.08894009691203139,
"volume": 1079.3781807428363,
"volume_molar": 6.771007643443834,
"formula_full": "Ag2 H48 C18 S6 N12 Cl2 O8",
"formula_reduced": "AgH24C9S3N6ClO4",
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"total_magnetization": 9.2e-06,
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"updated_at": "2021-11-28T01:34:43.639000Z",
"spacegroup": 2
}
]
}