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{
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{
"id": "mp-1191800",
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"structure_string": "Rb8 Fe4 S10\n1.0\n7.655850 0.000000 0.000000\n1.391997 8.377127 0.000000\n1.179658 1.977984 10.218902\nRb Fe S\n8 4 10\ndirect\n0.939773 0.893247 0.243959 Rb\n0.060227 0.106753 0.756041 Rb\n0.577698 0.167933 0.914123 Rb\n0.422302 0.832067 0.085877 Rb\n0.409849 0.786214 0.490567 Rb\n0.590151 0.213786 0.509433 Rb\n0.205446 0.576431 0.869658 Rb\n0.794554 0.423569 0.130342 Rb\n0.729071 0.762828 0.779778 Fe\n0.270929 0.237172 0.220222 Fe\n0.909487 0.583397 0.594402 Fe\n0.090513 0.416603 0.405598 Fe\n0.843023 0.803559 0.955437 S\n0.156977 0.196441 0.044563 S\n0.455493 0.900142 0.760708 S\n0.544507 0.099858 0.239292 S\n0.907116 0.841544 0.597907 S\n0.092884 0.158456 0.402093 S\n0.738841 0.495868 0.771540 S\n0.261159 0.504132 0.228460 S\n0.808761 0.543456 0.412821 S\n0.191239 0.456544 0.587179 S\n",
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{
"id": "mp-8314",
"created_at": "2022-09-04T14:39:42.682529Z",
"structure_string": "Cs4 Na2 As2 O8\n1.0\n6.277639 0.000000 0.000000\n0.000000 6.179295 0.000000\n0.000000 0.367250 8.410844\nCs Na As O\n4 2 2 8\ndirect\n0.250000 0.160919 0.814381 Cs\n0.750000 0.839081 0.185619 Cs\n0.250000 0.704480 0.509360 Cs\n0.750000 0.295520 0.490640 Cs\n0.750000 0.361493 0.976087 Na\n0.250000 0.638507 0.023913 Na\n0.250000 0.212456 0.239991 As\n0.750000 0.787544 0.760009 As\n0.971648 0.648403 0.833882 O\n0.471648 0.351597 0.166118 O\n0.028352 0.351597 0.166118 O\n0.528352 0.648403 0.833882 O\n0.750000 0.049868 0.825532 O\n0.750000 0.792916 0.554501 O\n0.250000 0.950132 0.174468 O\n0.250000 0.207084 0.445499 O\n",
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"elements": [
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"density": 4.353751908008762,
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"volume": 326.2682733501792,
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"formula_full": "Cs4 Na2 As2 O8",
"formula_reduced": "Cs2NaAsO4",
"formula_anonymous": "ABC2D4",
"energy": -87.66247021,
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"updated_at": "2021-11-28T01:34:27.943000Z",
"spacegroup": 11
},
{
"id": "mp-12497",
"created_at": "2022-09-04T14:39:42.683478Z",
"structure_string": "Cs2 Sm2 Cd2 Te6\n1.0\n2.302885 -8.698460 0.000000\n2.302885 8.698460 0.000000\n0.000000 0.000000 12.036127\nCs Sm Cd Te\n2 2 2 6\ndirect\n0.749600 0.250400 0.250000 Cs\n0.250400 0.749600 0.750000 Cs\n0.500000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.036116 0.963884 0.250000 Cd\n0.963884 0.036116 0.750000 Cd\n0.878532 0.121468 0.550198 Te\n0.121468 0.878532 0.449802 Te\n0.121468 0.878532 0.050197 Te\n0.878532 0.121468 0.949802 Te\n0.434314 0.565686 0.250000 Te\n0.565686 0.434314 0.750000 Te\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.361584986092724,
"density_atomic": 0.02488570033067006,
"volume": 482.2046332049878,
"volume_molar": 24.19920146903839,
"formula_full": "Cs2 Sm2 Cd2 Te6",
"formula_reduced": "CsSmCdTe3",
"formula_anonymous": "ABCD3",
"energy": -47.61932148,
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"spacegroup": 63
},
{
"id": "mp-1185238",
"created_at": "2022-09-04T14:39:42.717775Z",
"structure_string": "Li1 Ti1 Pd2\n1.0\n0.000000 3.084280 3.084280\n3.084280 0.000000 3.084280\n3.084280 3.084280 0.000000\nLi Ti Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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"elements": [
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"density": 7.5739373982260165,
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"volume": 58.68017343283751,
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"formula_full": "Li1 Ti1 Pd2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:39.233000Z",
"spacegroup": 225
},
{
"id": "mp-766530",
"created_at": "2022-09-04T14:39:42.853124Z",
"structure_string": "Li4 Fe4 Si6 O20\n1.0\n5.428517 0.000000 0.000000\n-2.688785 4.755290 0.000000\n-0.244899 -1.464572 16.865325\nLi Fe Si O\n4 4 6 20\ndirect\n0.567887 0.384807 0.232889 Li\n0.432181 0.607870 0.749535 Li\n0.346463 0.507871 0.451514 Li\n0.156340 0.495333 0.952271 Li\n0.992901 0.817454 0.421368 Fe\n0.821605 0.809675 0.919179 Fe\n0.000923 0.199313 0.586911 Fe\n0.186280 0.183858 0.088984 Fe\n0.863118 0.996460 0.251512 Si\n0.533954 0.838797 0.098553 Si\n0.315886 0.853341 0.596993 Si\n0.666026 0.154308 0.398403 Si\n0.481986 0.147994 0.901942 Si\n0.135584 0.999234 0.749974 Si\n0.810471 0.907579 0.044530 O\n0.910458 0.797467 0.308819 O\n0.611997 0.766562 0.185677 O\n0.860916 0.815103 0.801936 O\n0.370432 0.866608 0.412976 O\n0.663743 0.444205 0.428013 O\n0.939383 0.149187 0.441699 O\n0.484243 0.848324 0.906779 O\n0.258849 0.548483 0.061904 O\n0.724788 0.171977 0.300787 O\n0.775326 0.437290 0.932095 O\n0.226675 0.801758 0.692078 O\n0.295465 0.558568 0.562407 O\n0.077785 0.901423 0.548976 O\n0.490770 0.113847 0.107580 O\n0.628561 0.120116 0.592762 O\n0.134050 0.205106 0.203055 O\n0.419899 0.192092 0.810315 O\n0.113896 0.226901 0.698615 O\n0.206593 0.124571 0.949391 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
"density": 2.8211066133216223,
"density_atomic": 0.07809549695176284,
"volume": 435.364410588241,
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"formula_full": "Li4 Fe4 Si6 O20",
"formula_reduced": "Li2Fe2Si3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -262.18970343,
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"updated_at": "2021-11-28T01:34:37.163000Z",
"spacegroup": 1
},
{
"id": "mp-1071252",
"created_at": "2022-09-04T14:39:42.854260Z",
"structure_string": "La1 Ga2 Rh3\n1.0\n2.848568 -4.933865 0.000000\n2.848568 4.933865 0.000000\n0.000000 0.000000 3.848376\nLa Ga Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.333333 0.666667 0.000000 Ga\n0.666667 0.333333 0.000000 Ga\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n",
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],
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"density": 9.011895291679295,
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"volume": 108.17361580250913,
"volume_molar": 10.857279014681174,
"formula_full": "La1 Ga2 Rh3",
"formula_reduced": "LaGa2Rh3",
"formula_anonymous": "AB2C3",
"energy": -37.97171777,
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"updated_at": "2021-11-28T01:34:30.007000Z",
"spacegroup": 191
},
{
"id": "mp-1068813",
"created_at": "2022-09-04T14:39:42.856958Z",
"structure_string": "K2 Te2 Pd1\n1.0\n-2.046674 4.337572 5.441414\n2.046674 -4.337572 5.441414\n2.046674 4.337572 -5.441414\nK Te Pd\n2 2 1\ndirect\n0.717500 0.717500 0.000000 K\n0.282500 0.282500 0.000000 K\n0.801611 0.500000 0.301611 Te\n0.198389 0.500000 0.698389 Te\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 5,
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],
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"density": 3.7796673934790506,
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"volume": 193.226697063135,
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"formula_full": "K2 Te2 Pd1",
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{
"id": "mp-1247277",
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"structure_string": "Mn6 Fe2 N6\n1.0\n6.627190 -0.007377 0.000000\n-3.319892 5.728146 0.000000\n0.000000 0.000000 3.947458\nMn Fe N\n6 2 6\ndirect\n0.828967 0.656144 0.250000 Mn\n0.826961 0.171275 0.250000 Mn\n0.344464 0.173045 0.250000 Mn\n0.171033 0.343856 0.750000 Mn\n0.173039 0.828725 0.750000 Mn\n0.655536 0.826955 0.750000 Mn\n0.667022 0.333860 0.750000 Fe\n0.332978 0.666140 0.250000 Fe\n0.827057 0.652943 0.750000 N\n0.825224 0.173131 0.750000 N\n0.347544 0.175300 0.750000 N\n0.172943 0.347057 0.250000 N\n0.174776 0.826869 0.250000 N\n0.652456 0.824700 0.250000 N\n",
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"formula_full": "Mn6 Fe2 N6",
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{
"id": "mp-10163",
"created_at": "2022-09-04T14:39:42.871173Z",
"structure_string": "Na2 Al2 Te4\n1.0\n-4.154953 4.154953 3.437883\n4.154953 -4.154953 3.437883\n4.154953 4.154953 -3.437883\nNa Al Te\n2 2 4\ndirect\n0.250000 0.250000 0.000000 Na\n0.750000 0.750000 0.000000 Na\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.173307 0.673307 0.846613 Te\n0.326693 0.173307 0.500000 Te\n0.673307 0.826693 0.500000 Te\n0.826693 0.326693 0.153387 Te\n",
"nsites": 8,
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],
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"density": 4.2691309588580015,
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"formula_full": "Na2 Al2 Te4",
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{
"id": "mp-1239219",
"created_at": "2022-09-04T14:39:42.882621Z",
"structure_string": "Ta1 Cr3 Cu2 S8\n1.0\n3.564638 5.997715 0.000000\n-3.564638 5.997715 0.000000\n0.000000 3.912066 5.780878\nTa Cr Cu S\n1 3 2 8\ndirect\n0.358453 0.641547 0.000000 Ta\n0.883973 0.620801 0.001105 Cr\n0.379199 0.116027 0.998895 Cr\n0.380066 0.619934 0.500000 Cr\n0.739646 0.006776 0.372340 Cu\n0.993224 0.260354 0.627660 Cu\n0.130837 0.863268 0.746449 S\n0.136847 0.369624 0.231772 S\n0.601305 0.376593 0.758784 S\n0.137437 0.381503 0.760892 S\n0.623407 0.398695 0.241216 S\n0.618497 0.862563 0.239108 S\n0.136732 0.869163 0.253551 S\n0.630376 0.863153 0.768228 S\n",
"nsites": 14,
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"volume": 247.18667591608585,
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"formula_full": "Ta1 Cr3 Cu2 S8",
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{
"id": "mp-30931",
"created_at": "2022-09-04T14:39:42.977789Z",
"structure_string": "Na16 Si4 Se16\n1.0\n7.215669 0.000000 0.000000\n0.000000 9.313421 0.000000\n0.000000 0.000000 14.445857\nNa Si Se\n16 4 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.996623 0.750000 0.454460 Na\n0.496623 0.250000 0.045540 Na\n0.003377 0.250000 0.545540 Na\n0.503377 0.750000 0.954460 Na\n0.859737 0.051652 0.267283 Na\n0.359737 0.948348 0.232717 Na\n0.140263 0.551652 0.732717 Na\n0.640263 0.448348 0.767283 Na\n0.140263 0.948348 0.732717 Na\n0.640263 0.051652 0.767283 Na\n0.859737 0.448348 0.267283 Na\n0.359737 0.551652 0.232717 Na\n0.779897 0.750000 0.164936 Si\n0.279897 0.250000 0.335064 Si\n0.220103 0.250000 0.835064 Si\n0.720103 0.750000 0.664936 Si\n0.657364 0.548908 0.095541 Se\n0.157364 0.451092 0.404459 Se\n0.342636 0.048908 0.904459 Se\n0.842636 0.951092 0.595541 Se\n0.342636 0.451092 0.904459 Se\n0.842636 0.548908 0.595541 Se\n0.657364 0.951092 0.095541 Se\n0.157364 0.048908 0.404459 Se\n0.684736 0.750000 0.317392 Se\n0.184736 0.250000 0.182608 Se\n0.315264 0.250000 0.682608 Se\n0.815264 0.750000 0.817392 Se\n0.094414 0.750000 0.139182 Se\n0.594414 0.250000 0.360818 Se\n0.905586 0.250000 0.860818 Se\n0.405586 0.750000 0.639182 Se\n",
"nsites": 36,
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"elements": [
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"density": 2.9823007798685524,
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"volume": 970.7986179289168,
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"formula_full": "Na16 Si4 Se16",
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"energy": -140.83757326999998,
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"spacegroup": 62
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{
"id": "mp-679985",
"created_at": "2022-09-04T14:39:42.685045Z",
"structure_string": "Ba6 In8 Cu6 O24\n1.0\n-6.167017 6.167017 4.313760\n6.167017 -6.167017 4.313760\n6.167017 6.167017 -4.313760\nBa In Cu O\n6 8 6 24\ndirect\n0.279573 0.779573 0.059147 Ba\n0.220427 0.279573 0.500000 Ba\n0.720427 0.220427 0.940853 Ba\n0.000000 0.000000 0.000000 Ba\n0.779573 0.720427 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.007116 0.250000 0.757116 In\n0.992884 0.750000 0.242884 In\n0.250000 0.492884 0.242884 In\n0.750000 0.507116 0.757116 In\n0.507116 0.750000 0.757116 In\n0.750000 0.992884 0.242884 In\n0.492884 0.250000 0.242884 In\n0.250000 0.007116 0.757116 In\n0.395159 0.104841 0.500000 Cu\n0.104841 0.604841 0.709683 Cu\n0.604841 0.895159 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.895159 0.395159 0.290317 Cu\n0.750000 0.250000 0.500000 Cu\n0.769162 0.498233 0.267395 O\n0.620192 0.620192 0.740384 O\n0.998233 0.269162 0.267395 O\n0.659909 0.159909 0.275149 O\n0.379808 0.379808 0.259616 O\n0.340091 0.840091 0.724851 O\n0.120192 0.120192 0.740384 O\n0.269162 0.001767 0.270930 O\n0.001767 0.730838 0.732605 O\n0.384760 0.659909 0.500000 O\n0.879808 0.879808 0.259616 O\n0.498233 0.230838 0.729070 O\n0.501767 0.769162 0.270930 O\n0.159909 0.884760 0.500000 O\n0.620192 0.879808 0.000000 O\n0.120192 0.379808 0.000000 O\n0.379808 0.120192 0.000000 O\n0.115240 0.615240 0.275149 O\n0.615240 0.340091 0.500000 O\n0.884760 0.384760 0.724851 O\n0.840091 0.115240 0.500000 O\n0.730838 0.998233 0.729070 O\n0.879808 0.620192 0.000000 O\n0.230838 0.501767 0.732605 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ba",
"In",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-In-O",
"density": 6.345562454873496,
"density_atomic": 0.06704809065976891,
"volume": 656.245383977824,
"volume_molar": 8.981822898669783,
"formula_full": "Ba6 In8 Cu6 O24",
"formula_reduced": "Ba3In4(CuO4)3",
"formula_anonymous": "A3B3C4D12",
"energy": -263.08996453,
"energy_per_atom": -5.979317375681817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.60196453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9969828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.015000Z",
"spacegroup": 140
}
]
}