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{
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{
"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",
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"density": 7.5739373982260165,
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{
"id": "mp-766530",
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"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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"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.8211066133216223,
"density_atomic": 0.07809549695176284,
"volume": 435.364410588241,
"volume_molar": 7.711252242520064,
"formula_full": "Li4 Fe4 Si6 O20",
"formula_reduced": "Li2Fe2Si3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -262.18970343,
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"is_theoretical": true,
"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",
"nsites": 6,
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"elements": [
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"Ga",
"Rh"
],
"chemical_system": "Ga-La-Rh",
"density": 9.011895291679295,
"density_atomic": 0.055466390353023844,
"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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"energy_uncorrected": -37.97171777,
"band_gap": 0.0,
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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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"elements": [
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],
"chemical_system": "K-Pd-Te",
"density": 3.7796673934790506,
"density_atomic": 0.02587634149936485,
"volume": 193.226697063135,
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"formula_full": "K2 Te2 Pd1",
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"formula_anonymous": "AB2C2",
"energy": -18.12095933,
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"total_magnetization": 4.87e-05,
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"updated_at": "2021-11-28T01:34:27.271000Z",
"spacegroup": 71
},
{
"id": "mp-1247277",
"created_at": "2022-09-04T14:39:42.857878Z",
"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",
"nsites": 14,
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"elements": [
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"Fe",
"N"
],
"chemical_system": "Fe-Mn-N",
"density": 5.825377747917233,
"density_atomic": 0.09348615376155213,
"volume": 149.7547972260011,
"volume_molar": 6.441746202715973,
"formula_full": "Mn6 Fe2 N6",
"formula_reduced": "Mn3FeN3",
"formula_anonymous": "AB3C3",
"energy": -126.61567307,
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"updated_at": "2021-11-28T01:34:41.035000Z",
"spacegroup": 194
},
{
"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,
"nelements": 3,
"elements": [
"Na",
"Al",
"Te"
],
"chemical_system": "Al-Na-Te",
"density": 4.2691309588580015,
"density_atomic": 0.03369819757250666,
"volume": 237.40142133082387,
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"formula_full": "Na2 Al2 Te4",
"formula_reduced": "NaAlTe2",
"formula_anonymous": "ABC2",
"energy": -29.76093014,
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"updated_at": "2021-11-28T01:34:41.445000Z",
"spacegroup": 140
},
{
"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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"elements": [
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"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ta",
"density": 4.84046479375657,
"density_atomic": 0.056637356961556765,
"volume": 247.18667591608585,
"volume_molar": 10.632806831165507,
"formula_full": "Ta1 Cr3 Cu2 S8",
"formula_reduced": "TaCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -96.04652679,
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"updated_at": "2021-11-28T01:34:37.256000Z",
"spacegroup": 5
},
{
"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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"volume": 970.7986179289168,
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"formula_full": "Na16 Si4 Se16",
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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",
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"formula_full": "Ba6 In8 Cu6 O24",
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{
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{
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{
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}