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{
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{
"id": "mp-623782",
"created_at": "2022-09-04T14:39:48.706087Z",
"structure_string": "Eu4 Ag4\n1.0\n15.440149 -0.223414 -0.333251\n-0.312012 17.923730 2.477494\n-0.590525 3.047741 27.827933\nEu Ag\n4 4\ndirect\n0.749942 0.866009 0.823373 Eu\n0.250153 0.366406 0.689454 Eu\n0.749751 0.632641 0.318333 Eu\n0.250111 0.135252 0.174702 Eu\n0.250136 0.621776 0.048191 Ag\n0.750007 0.124882 0.447034 Ag\n0.750257 0.374865 0.948052 Ag\n0.249644 0.878170 0.550859 Ag\n",
"nsites": 8,
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"elements": [
"Eu",
"Ag"
],
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"density": 0.22768913972145652,
"density_atomic": 0.0010554319667845384,
"volume": 7579.834846553557,
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"formula_full": "Eu4 Ag4",
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"spacegroup": 1
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{
"id": "mp-673134",
"created_at": "2022-09-04T14:39:05.986163Z",
"structure_string": "Li2 Sn4 P6 O20\n1.0\n9.218717 0.000000 0.000000\n0.000000 5.079296 0.000000\n0.000000 0.812016 10.018183\nLi Sn P O\n2 4 6 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.442139 0.027384 0.673617 Sn\n0.557861 0.972616 0.326383 Sn\n0.942139 0.972616 0.326383 Sn\n0.057861 0.027384 0.673617 Sn\n0.750000 0.708062 0.836957 P\n0.750000 0.440705 0.567793 P\n0.250000 0.559295 0.432207 P\n0.750000 0.582385 0.123687 P\n0.250000 0.291938 0.163043 P\n0.250000 0.417615 0.876313 P\n0.111050 0.721366 0.444137 O\n0.110913 0.249847 0.862100 O\n0.388950 0.721366 0.444137 O\n0.250000 0.495359 0.032622 O\n0.750000 0.504641 0.967378 O\n0.611050 0.278634 0.555863 O\n0.888950 0.278634 0.555863 O\n0.750000 0.319250 0.204040 O\n0.389127 0.130201 0.163744 O\n0.250000 0.494934 0.272435 O\n0.389087 0.249847 0.862100 O\n0.889127 0.869799 0.836256 O\n0.750000 0.701538 0.482403 O\n0.250000 0.298462 0.517597 O\n0.610913 0.750153 0.137900 O\n0.250000 0.680750 0.795960 O\n0.610873 0.869799 0.836256 O\n0.110873 0.130201 0.163744 O\n0.750000 0.505066 0.727565 O\n0.889087 0.750153 0.137900 O\n",
"nsites": 32,
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"elements": [
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"P",
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],
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"density": 3.5205772341483956,
"density_atomic": 0.06821611973773427,
"volume": 469.0973353956243,
"volume_molar": 8.828031824666812,
"formula_full": "Li2 Sn4 P6 O20",
"formula_reduced": "LiSn2P3O10",
"formula_anonymous": "AB2C3D10",
"energy": -228.63739696,
"energy_per_atom": -7.144918655,
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"energy_uncorrected": -214.89739696,
"band_gap": 2.5603,
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"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.145000Z",
"spacegroup": 11
},
{
"id": "mp-1186275",
"created_at": "2022-09-04T14:39:14.334440Z",
"structure_string": "Nd3 Lu1\n1.0\n5.124180 0.000000 0.000000\n0.000000 5.124180 0.000000\n0.000000 0.000000 5.124180\nNd Lu\n3 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Lu\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Lu-Nd",
"density": 7.499981636945191,
"density_atomic": 0.02972944900185294,
"volume": 134.54672502509862,
"volume_molar": 20.256482922453962,
"formula_full": "Nd3 Lu1",
"formula_reduced": "Nd3Lu",
"formula_anonymous": "AB3",
"energy": -18.80044235,
"energy_per_atom": -4.7001105875,
"energy_above_hull": null,
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"energy_uncorrected": -18.80044235,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001221,
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"updated_at": "2021-11-28T01:34:25.148000Z",
"spacegroup": 221
},
{
"id": "mp-1236087",
"created_at": "2022-09-04T14:39:18.920720Z",
"structure_string": "Sr4 Li1 Mn2 Ga2 O11\n1.0\n-4.171801 3.925230 -0.001643\n-4.171793 -3.925227 -0.001633\n-4.168592 -0.000009 7.623619\nSr Li Mn Ga O\n4 1 2 2 11\ndirect\n0.081964 0.581966 0.760475 Sr\n0.655983 0.155985 0.759374 Sr\n0.371313 0.871314 0.258169 Sr\n0.870515 0.370514 0.258168 Sr\n0.409894 0.909891 0.676114 Li\n0.250538 0.261410 0.488316 Mn\n0.761411 0.750537 0.488316 Mn\n0.509409 0.483685 0.005524 Ga\n0.983684 0.009410 0.005524 Ga\n0.163915 0.078690 0.757922 O\n0.578691 0.663907 0.757917 O\n0.322017 0.437203 0.240866 O\n0.937203 0.822022 0.240867 O\n0.527492 0.027492 0.446048 O\n0.979316 0.479317 0.540178 O\n0.000966 0.999939 0.499189 O\n0.499936 0.500963 0.499184 O\n0.750798 0.250797 0.997215 O\n0.750230 0.749487 0.000161 O\n0.249487 0.250235 0.000162 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ga-Li-Mn-O-Sr",
"density": 5.2046575232528145,
"density_atomic": 0.08008616085715631,
"volume": 249.7310369974221,
"volume_molar": 7.5195772846962186,
"formula_full": "Sr4 Li1 Mn2 Ga2 O11",
"formula_reduced": "Sr4LiMn2Ga2O11",
"formula_anonymous": "AB2C2D4E11",
"energy": -136.64331469,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:25.148000Z",
"spacegroup": 42
},
{
"id": "mp-685418",
"created_at": "2022-09-04T14:39:10.945425Z",
"structure_string": "Fe16 Cu8 O32\n1.0\n5.304159 0.102083 2.942622\n1.864298 4.966781 2.942622\n-0.008587 -0.006072 23.597717\nFe Cu O\n16 8 32\ndirect\n0.999483 0.999483 0.000804 Fe\n0.008197 0.008197 0.247912 Fe\n0.130010 0.621138 0.156826 Fe\n0.619120 0.619120 0.034754 Fe\n0.019670 0.019670 0.494194 Fe\n0.621138 0.130010 0.156826 Fe\n0.131661 0.634111 0.405040 Fe\n0.011741 0.011741 0.747427 Fe\n0.627214 0.627214 0.281402 Fe\n0.235974 0.235974 0.566170 Fe\n0.634111 0.131661 0.405040 Fe\n0.127468 0.626518 0.655051 Fe\n0.232745 0.232745 0.815173 Fe\n0.626518 0.127468 0.655051 Fe\n0.122916 0.614070 0.906702 Fe\n0.614070 0.122916 0.906702 Fe\n0.243771 0.243771 0.064020 Cu\n0.246338 0.246338 0.315020 Cu\n0.620226 0.620226 0.157452 Cu\n0.629998 0.629998 0.404083 Cu\n0.627575 0.627575 0.529619 Cu\n0.625199 0.625199 0.656847 Cu\n0.622552 0.622552 0.781812 Cu\n0.617154 0.617154 0.907495 Cu\n0.386380 0.386380 0.095252 O\n0.380316 0.380316 0.213347 O\n0.372869 0.841689 0.098482 O\n0.841689 0.372869 0.098482 O\n0.398563 0.876367 0.216561 O\n0.395354 0.395354 0.343550 O\n0.362650 0.362650 0.468659 O\n0.391254 0.846722 0.347347 O\n0.870847 0.870847 0.098546 O\n0.876367 0.398563 0.216561 O\n0.846722 0.391254 0.347347 O\n0.865316 0.865316 0.219469 O\n0.417116 0.876967 0.461570 O\n0.358894 0.358894 0.601655 O\n0.362676 0.362676 0.717297 O\n0.382270 0.839650 0.596428 O\n0.894834 0.894834 0.343971 O\n0.876967 0.417116 0.461570 O\n0.839650 0.382270 0.596428 O\n0.895771 0.895771 0.459845 O\n0.406710 0.867444 0.716065 O\n0.357544 0.357544 0.850719 O\n0.372294 0.372294 0.963002 O\n0.371211 0.840389 0.847536 O\n0.889445 0.889445 0.593337 O\n0.867444 0.406710 0.716065 O\n0.887614 0.887614 0.711314 O\n0.840389 0.371211 0.847536 O\n0.394773 0.864575 0.967376 O\n0.864575 0.394773 0.967376 O\n0.876328 0.876328 0.846681 O\n0.860321 0.860321 0.969204 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-O",
"density": 5.147765150268334,
"density_atomic": 0.09070797932036352,
"volume": 617.3657534825965,
"volume_molar": 6.639041906920815,
"formula_full": "Fe16 Cu8 O32",
"formula_reduced": "Fe2CuO4",
"formula_anonymous": "AB2C4",
"energy": -403.41592585,
"energy_per_atom": -7.20385581875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -345.33592585,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:25.149000Z",
"spacegroup": 8
},
{
"id": "mp-1203015",
"created_at": "2022-09-04T14:39:16.750400Z",
"structure_string": "Ta6 Br30\n1.0\n9.780935 10.623014 0.000000\n-9.780935 10.623014 0.000000\n0.000000 0.123328 6.790833\nTa Br\n6 30\ndirect\n0.608173 0.391827 0.500000 Ta\n0.391827 0.608173 0.500000 Ta\n0.274949 0.058607 0.021065 Ta\n0.058607 0.274949 0.021065 Ta\n0.725051 0.941393 0.978935 Ta\n0.941393 0.725051 0.978935 Ta\n0.119189 0.119189 0.818164 Br\n0.880811 0.880811 0.181836 Br\n0.299744 0.928814 0.794358 Br\n0.928814 0.299744 0.794358 Br\n0.700256 0.071186 0.205642 Br\n0.071186 0.700256 0.205642 Br\n0.170109 0.973848 0.240395 Br\n0.973848 0.170109 0.240395 Br\n0.829891 0.026152 0.759605 Br\n0.026152 0.829891 0.759605 Br\n0.405006 0.033809 0.246869 Br\n0.033809 0.405006 0.246869 Br\n0.594994 0.966191 0.753131 Br\n0.966191 0.594994 0.753131 Br\n0.214223 0.214223 0.224647 Br\n0.785777 0.785777 0.775353 Br\n0.503471 0.307776 0.290112 Br\n0.307776 0.503471 0.290112 Br\n0.496529 0.692224 0.709888 Br\n0.692224 0.496529 0.709888 Br\n0.359501 0.163894 0.802511 Br\n0.163894 0.359501 0.802511 Br\n0.640499 0.836106 0.197489 Br\n0.836106 0.640499 0.197489 Br\n0.738314 0.367018 0.268748 Br\n0.367018 0.738314 0.268748 Br\n0.261686 0.632982 0.731252 Br\n0.632982 0.261686 0.731252 Br\n0.547851 0.547851 0.291827 Br\n0.452149 0.452149 0.708173 Br\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 4.098239815896005,
"density_atomic": 0.025510638467807562,
"volume": 1411.175970582986,
"volume_molar": 23.60638981105656,
"formula_full": "Ta6 Br30",
"formula_reduced": "TaBr5",
"formula_anonymous": "AB5",
"energy": -170.22420182000002,
"energy_per_atom": -4.728450050555556,
"energy_above_hull": null,
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"energy_uncorrected": -154.20420182,
"band_gap": 2.0349,
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"updated_at": "2021-11-28T01:34:25.150000Z",
"spacegroup": 12
},
{
"id": "mp-1195212",
"created_at": "2022-09-04T14:39:33.397809Z",
"structure_string": "Rb16 Si40 Ni8 O96\n1.0\n0.000000 0.000000 13.898192\n13.633839 0.000000 0.000000\n-0.000000 13.808607 0.000000\nRb Si Ni O\n16 40 8 96\ndirect\n0.369459 0.627803 0.135619 Rb\n0.630541 0.127803 0.364381 Rb\n0.130541 0.372197 0.635619 Rb\n0.869459 0.872197 0.864381 Rb\n0.630541 0.372197 0.864381 Rb\n0.369459 0.872197 0.635619 Rb\n0.869459 0.627803 0.364381 Rb\n0.130541 0.127803 0.135619 Rb\n0.106212 0.875463 0.372974 Rb\n0.893788 0.375463 0.127026 Rb\n0.393788 0.124537 0.872974 Rb\n0.606212 0.624537 0.627026 Rb\n0.893788 0.124537 0.627026 Rb\n0.106212 0.624537 0.872974 Rb\n0.606212 0.875463 0.127026 Rb\n0.393788 0.375463 0.372974 Rb\n0.901882 0.634806 0.665495 Si\n0.098118 0.134806 0.834505 Si\n0.598118 0.365194 0.165495 Si\n0.401882 0.865194 0.334505 Si\n0.098118 0.365194 0.334505 Si\n0.901882 0.865194 0.165495 Si\n0.401882 0.634806 0.834505 Si\n0.598118 0.134806 0.665495 Si\n0.859064 0.087278 0.118589 Si\n0.140936 0.587278 0.381411 Si\n0.640936 0.912722 0.618589 Si\n0.359064 0.412722 0.881411 Si\n0.140936 0.912722 0.881411 Si\n0.859064 0.412722 0.618589 Si\n0.359064 0.087278 0.381411 Si\n0.640936 0.587278 0.118589 Si\n0.395506 0.168444 0.584215 Si\n0.604494 0.668444 0.915785 Si\n0.104494 0.831556 0.084215 Si\n0.895506 0.331556 0.415785 Si\n0.604494 0.831556 0.415785 Si\n0.395506 0.331556 0.084215 Si\n0.895506 0.168444 0.915785 Si\n0.104494 0.668444 0.584215 Si\n0.683748 0.402887 0.368095 Si\n0.316252 0.902887 0.131905 Si\n0.816252 0.597113 0.868095 Si\n0.183748 0.097113 0.631905 Si\n0.316252 0.597113 0.631905 Si\n0.683748 0.097113 0.868095 Si\n0.183748 0.402887 0.131905 Si\n0.816252 0.902887 0.368095 Si\n0.140110 0.340299 0.921412 Si\n0.859890 0.840299 0.578588 Si\n0.359890 0.659701 0.421412 Si\n0.640110 0.159701 0.078588 Si\n0.859890 0.659701 0.078588 Si\n0.140110 0.159701 0.421412 Si\n0.640110 0.340299 0.578588 Si\n0.359890 0.840299 0.921412 Si\n0.576924 0.883799 0.841328 Ni\n0.423076 0.383799 0.658672 Ni\n0.923076 0.116201 0.341328 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