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{
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{
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{
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"structure_string": "Ru1 W1\n1.0\n1.394124 -2.414694 0.000000\n1.394124 2.414694 0.000000\n0.000000 0.000000 4.487687\nRu W\n1 1\ndirect\n0.333333 0.666667 0.500000 Ru\n0.000000 0.000000 0.000000 W\n",
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{
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{
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"structure_string": "W6 N3\n1.0\n1.417603 -2.455360 0.000000\n1.417603 2.455360 0.000000\n0.000000 0.000000 17.656657\nW N\n6 3\ndirect\n0.000000 0.000000 0.075687 W\n0.000000 0.000000 0.924313 W\n0.333333 0.666667 0.262027 W\n0.666667 0.333333 0.737973 W\n0.333333 0.666667 0.417200 W\n0.666667 0.333333 0.582800 W\n0.000000 0.000000 0.500000 N\n0.333333 0.666667 0.150333 N\n0.666667 0.333333 0.849667 N\n",
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{
"id": "mp-108",
"created_at": "2022-09-04T14:41:08.150478Z",
"structure_string": "U1\n1.0\n-1.716436 1.716436 1.716436\n1.716436 -1.716436 1.716436\n1.716436 1.716436 -1.716436\nU\n1\ndirect\n0.000000 0.000000 0.000000 U\n",
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{
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"created_at": "2022-09-04T14:43:54.751464Z",
"structure_string": "Gd8 Si4 O20\n1.0\n7.111974 0.000000 0.000000\n0.000000 6.783377 0.000000\n0.000000 2.775745 8.797003\nGd Si O\n8 4 20\ndirect\n0.852361 0.416163 0.885471 Gd\n0.352361 0.083837 0.114529 Gd\n0.147639 0.583837 0.114529 Gd\n0.647639 0.916163 0.885471 Gd\n0.376042 0.233858 0.473827 Gd\n0.876042 0.266142 0.526173 Gd\n0.623958 0.766142 0.526173 Gd\n0.123958 0.733858 0.473827 Gd\n0.412560 0.459478 0.797756 Si\n0.912560 0.040522 0.202244 Si\n0.587440 0.540522 0.202244 Si\n0.087440 0.959478 0.797756 Si\n0.569249 0.643405 0.794552 O\n0.069249 0.856595 0.205448 O\n0.430751 0.356595 0.205448 O\n0.930751 0.143405 0.794552 O\n0.542585 0.252302 0.864875 O\n0.042585 0.247698 0.135125 O\n0.457415 0.747698 0.135125 O\n0.957415 0.752302 0.864875 O\n0.361093 0.508229 0.615103 O\n0.861093 0.991771 0.384897 O\n0.638907 0.491771 0.384897 O\n0.138907 0.008229 0.615103 O\n0.232314 0.445958 0.906438 O\n0.732314 0.054042 0.093562 O\n0.767686 0.554042 0.093562 O\n0.267686 0.945958 0.906438 O\n0.620715 0.052210 0.615855 O\n0.120715 0.447790 0.384145 O\n0.379285 0.947790 0.384145 O\n0.879285 0.552210 0.615855 O\n",
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{
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{
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{
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{
"id": "mp-574458",
"created_at": "2022-09-04T14:47:22.544992Z",
"structure_string": "Zr42 Re50\n1.0\n8.051840 -12.983346 0.000000\n8.051840 12.983346 0.000000\n-12.883409 0.000000 8.210797\nZr Re\n42 50\ndirect\n0.550330 0.319336 0.435323 Zr\n0.054351 0.750000 0.445649 Zr\n0.315380 0.548151 0.774013 Zr\n0.455738 0.361394 0.937811 Zr\n0.274013 0.048151 0.815380 Zr\n0.955738 0.437811 0.861394 Zr\n0.638606 0.062189 0.544262 Zr\n0.548151 0.774013 0.315380 Zr\n0.138606 0.044262 0.562189 Zr\n0.437811 0.861394 0.955738 Zr\n0.435323 0.550330 0.319336 Zr\n0.945649 0.250000 0.554351 Zr\n0.937811 0.455738 0.361394 Zr\n0.774013 0.315380 0.548151 Zr\n0.361394 0.937811 0.455738 Zr\n0.180664 0.949670 0.064677 Zr\n0.815380 0.274013 0.048151 Zr\n0.062189 0.544262 0.638606 Zr\n0.684620 0.451849 0.225987 Zr\n0.544262 0.638606 0.062189 Zr\n0.554351 0.945649 0.250000 Zr\n0.184620 0.725987 0.951849 Zr\n0.048151 0.815380 0.274013 Zr\n0.064677 0.180664 0.949670 Zr\n0.680664 0.564677 0.449670 Zr\n0.319336 0.435323 0.550330 Zr\n0.044263 0.562189 0.138606 Zr\n0.951849 0.184620 0.725987 Zr\n0.564677 0.449670 0.680664 Zr\n0.449670 0.680664 0.564677 Zr\n0.725987 0.951849 0.184620 Zr\n0.861394 0.955738 0.437811 Zr\n0.250000 0.554351 0.945649 Zr\n0.750000 0.445649 0.054351 Zr\n0.935323 0.819336 0.050330 Zr\n0.451849 0.225987 0.684620 Zr\n0.445649 0.054351 0.750000 Zr\n0.949670 0.064677 0.180664 Zr\n0.819336 0.050330 0.935323 Zr\n0.050330 0.935323 0.819336 Zr\n0.225987 0.684620 0.451849 Zr\n0.562189 0.138606 0.044262 Zr\n0.688950 0.572058 0.981712 Re\n0.885364 0.881908 0.235516 Re\n0.311050 0.427942 0.018288 Re\n0.735516 0.381908 0.385364 Re\n0.427942 0.018288 0.311050 Re\n0.632701 0.693927 0.929824 Re\n0.072058 0.188950 0.481712 Re\n0.385364 0.735516 0.381908 Re\n0.750000 0.194699 0.305301 Re\n0.070176 0.367299 0.306073 Re\n0.367299 0.306073 0.070176 Re\n0.810711 0.689289 0.750000 Re\n0.572058 0.981712 0.688950 Re\n0.189289 0.310711 0.250000 Re\n0.264484 0.618092 0.614636 Re\n0.811050 0.518288 0.927942 Re\n0.929824 0.632701 0.693927 Re\n0.194699 0.305301 0.750000 Re\n0.429824 0.193927 0.132701 Re\n0.764484 0.114636 0.118092 Re\n0.927942 0.811050 0.518288 Re\n0.570176 0.806073 0.867299 Re\n0.693927 0.929824 0.632701 Re\n0.118092 0.764484 0.114636 Re\n0.618092 0.614636 0.264484 Re\n0.132701 0.429824 0.193927 Re\n0.867299 0.570176 0.806073 Re\n0.193927 0.132701 0.429824 Re\n0.306073 0.070176 0.367299 Re\n0.881908 0.235516 0.885364 Re\n0.518288 0.927942 0.811050 Re\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.250000 0.189289 0.310711 Re\n0.305301 0.750000 0.194699 Re\n0.310711 0.250000 0.189289 Re\n0.235516 0.885364 0.881908 Re\n0.750000 0.810711 0.689289 Re\n0.114636 0.118092 0.764484 Re\n0.018288 0.311050 0.427942 Re\n0.689289 0.750000 0.810711 Re\n0.614636 0.264484 0.618092 Re\n0.381908 0.385364 0.735516 Re\n0.481712 0.072058 0.188950 Re\n0.694699 0.250000 0.805301 Re\n0.250000 0.805301 0.694699 Re\n0.805301 0.694699 0.250000 Re\n0.188950 0.481712 0.072058 Re\n0.806073 0.867299 0.570176 Re\n0.981712 0.688950 0.572058 Re\n",
"nsites": 92,
"nelements": 2,
"elements": [
"Zr",
"Re"
],
"chemical_system": "Re-Zr",
"density": 12.711754156498094,
"density_atomic": 0.053590862831539895,
"volume": 1716.7105573425313,
"volume_molar": 11.237252848363884,
"formula_full": "Zr42 Re50",
"formula_reduced": "Zr21Re25",
"formula_anonymous": "A21B25",
"energy": -1013.32662333,
"energy_per_atom": -11.014419818804347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1013.32662333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.121000Z",
"spacegroup": 167
},
{
"id": "mp-1217902",
"created_at": "2022-09-04T14:39:28.705782Z",
"structure_string": "Ta1 Nb1 Mo1\n1.0\n0.000000 2.349921 6.835367\n1.626018 0.000000 6.835367\n1.626018 2.349921 0.000000\nTa Nb Mo\n1 1 1\ndirect\n0.661831 0.661831 0.338169 Ta\n0.337550 0.337550 0.662450 Nb\n0.000621 0.000621 0.999379 Mo\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ta",
"Nb",
"Mo"
],
"chemical_system": "Mo-Nb-Ta",
"density": 11.755438096378402,
"density_atomic": 0.057431586095729306,
"volume": 52.23606387954318,
"volume_molar": 10.485764314365356,
"formula_full": "Ta1 Nb1 Mo1",
"formula_reduced": "TaNbMo",
"formula_anonymous": "ABC",
"energy": -33.0414425,
"energy_per_atom": -11.013814166666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.0414425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.437000Z",
"spacegroup": 42
}
]
}