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{
"id": "mp-1017459",
"created_at": "2022-09-04T14:47:34.035979Z",
"structure_string": "La1 Mg6 C1\n1.0\n2.795734 -6.895927 0.000000\n2.795734 6.895927 0.000000\n0.000000 0.000000 4.694373\nLa Mg C\n1 6 1\ndirect\n0.803989 0.196011 0.500000 La\n0.297699 0.206905 0.500000 Mg\n0.793095 0.702301 0.500000 Mg\n0.183225 0.340376 0.000000 Mg\n0.659624 0.816775 0.000000 Mg\n0.638959 0.361041 0.000000 Mg\n0.215364 0.784636 0.000000 Mg\n0.408048 0.591952 0.500000 C\n",
"nsites": 8,
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"elements": [
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"Mg",
"C"
],
"chemical_system": "C-La-Mg",
"density": 2.7223134342581035,
"density_atomic": 0.0441971121638585,
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"formula_full": "La1 Mg6 C1",
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{
"id": "mp-774686",
"created_at": "2022-09-04T14:40:36.946318Z",
"structure_string": "Na6 Ni4 P4 C4 O28\n1.0\n6.550484 0.000000 0.000000\n-0.142827 8.922499 0.000000\n-0.018269 -0.268440 10.359873\nNa Ni P C O\n6 4 4 4 28\ndirect\n0.968937 0.745113 0.873537 Na\n0.990258 0.747463 0.369839 Na\n0.514795 0.748434 0.373341 Na\n0.031063 0.254887 0.126463 Na\n0.485205 0.251566 0.626659 Na\n0.009742 0.252537 0.630161 Na\n0.255471 0.653117 0.137778 Ni\n0.254161 0.656373 0.643502 Ni\n0.744529 0.346883 0.862222 Ni\n0.745839 0.343627 0.356498 Ni\n0.751359 0.572645 0.111317 P\n0.749719 0.577102 0.606649 P\n0.248641 0.427355 0.888683 P\n0.250281 0.422898 0.393351 P\n0.253938 0.924872 0.106213 C\n0.247554 0.927287 0.607214 C\n0.746062 0.075128 0.893787 C\n0.752446 0.072713 0.392786 C\n0.750249 0.937063 0.911555 O\n0.756585 0.934396 0.412163 O\n0.258922 0.866723 0.220418 O\n0.248739 0.869593 0.720189 O\n0.252120 0.825988 0.012021 O\n0.251485 0.825821 0.513200 O\n0.938323 0.676523 0.146214 O\n0.565756 0.668299 0.151112 O\n0.937561 0.677737 0.643060 O\n0.562958 0.676196 0.634485 O\n0.240758 0.577017 0.817008 O\n0.251985 0.571761 0.319798 O\n0.757277 0.534711 0.964277 O\n0.754840 0.538409 0.457364 O\n0.242723 0.465289 0.035723 O\n0.245160 0.461591 0.542636 O\n0.759242 0.422983 0.182992 O\n0.748015 0.428239 0.680202 O\n0.434244 0.331701 0.848888 O\n0.061677 0.323477 0.853786 O\n0.437042 0.323804 0.365515 O\n0.062439 0.322263 0.356940 O\n0.747880 0.174012 0.987979 O\n0.748515 0.174179 0.486800 O\n0.741078 0.133277 0.779582 O\n0.751261 0.130407 0.279811 O\n0.249751 0.062937 0.088445 O\n0.243415 0.065604 0.587837 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.72222233162747,
"density_atomic": 0.07597024063795678,
"volume": 605.5002539641445,
"volume_molar": 7.9269733904083175,
"formula_full": "Na6 Ni4 P4 C4 O28",
"formula_reduced": "Na3Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -319.65435449999995,
"energy_per_atom": -6.949007706521738,
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"is_stable": null,
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"energy_uncorrected": -290.2543545,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.223000Z",
"spacegroup": 2
},
{
"id": "mp-1022131",
"created_at": "2022-09-04T14:45:35.195139Z",
"structure_string": "Mg12 V2 Cu2\n1.0\n4.898901 0.000000 0.000000\n0.000000 6.164622 0.000000\n0.000000 0.000000 10.516377\nMg V Cu\n12 2 2\ndirect\n0.000000 0.258910 0.091873 Mg\n0.000000 0.741090 0.091873 Mg\n0.000000 0.500000 0.836385 Mg\n0.500000 0.239261 0.913081 Mg\n0.500000 0.760739 0.913081 Mg\n0.500000 0.500000 0.664374 Mg\n0.000000 0.758910 0.591873 Mg\n0.000000 0.241090 0.591873 Mg\n0.000000 0.000000 0.336385 Mg\n0.500000 0.739261 0.413081 Mg\n0.500000 0.260739 0.413081 Mg\n0.500000 0.000000 0.164374 Mg\n0.500000 0.500000 0.167253 V\n0.500000 0.000000 0.667253 V\n0.000000 0.500000 0.322079 Cu\n0.000000 0.000000 0.822079 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"Cu"
],
"chemical_system": "Cu-Mg-V",
"density": 2.7221446326460623,
"density_atomic": 0.050378904691503856,
"volume": 317.59324856259366,
"volume_molar": 11.953695295435042,
"formula_full": "Mg12 V2 Cu2",
"formula_reduced": "Mg6VCu",
"formula_anonymous": "ABC6",
"energy": -42.72876554,
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"updated_at": "2021-11-28T01:37:08.879000Z",
"spacegroup": 38
},
{
"id": "mp-1227478",
"created_at": "2022-09-04T14:40:36.075515Z",
"structure_string": "Ca4 Al4 Si2 O16\n1.0\n-4.477792 4.477792 4.414567\n4.477792 -4.477792 4.414567\n4.477792 4.477792 -4.414567\nCa Al Si O\n4 4 2 16\ndirect\n0.695007 0.695007 0.695327 Ca\n0.999680 0.999680 0.304673 Ca\n0.304993 0.000320 0.000000 Ca\n0.000320 0.304993 0.000000 Ca\n0.752033 0.500000 0.252033 Al\n0.500000 0.247967 0.747967 Al\n0.500000 0.752033 0.252033 Al\n0.247967 0.500000 0.747967 Al\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.202684 0.202684 0.195297 O\n0.007387 0.007387 0.804703 O\n0.797316 0.992613 0.000000 O\n0.992613 0.797316 0.000000 O\n0.429136 0.429136 0.706293 O\n0.431061 0.724109 0.445366 O\n0.724109 0.431061 0.445366 O\n0.722843 0.722843 0.293707 O\n0.278743 0.985694 0.554634 O\n0.985694 0.278743 0.554634 O\n0.570864 0.277157 0.000000 O\n0.568939 0.014306 0.293048 O\n0.275891 0.721257 0.706952 O\n0.277157 0.570864 0.000000 O\n0.721257 0.275891 0.706952 O\n0.014305 0.568939 0.293048 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.7220759078415733,
"density_atomic": 0.0734340383453583,
"volume": 354.059242632452,
"volume_molar": 8.200748448121612,
"formula_full": "Ca4 Al4 Si2 O16",
"formula_reduced": "Ca2Al2SiO8",
"formula_anonymous": "AB2C2D8",
"energy": -193.44111975,
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"updated_at": "2021-11-28T01:35:02.516000Z",
"spacegroup": 121
},
{
"id": "mp-1205268",
"created_at": "2022-09-04T14:41:51.186341Z",
"structure_string": "Na12 Ni6 B18 P12 H6 O76\n1.0\n5.906027 -10.229539 0.000000\n5.906027 10.229539 0.000000\n0.000000 0.000000 12.198981\nNa Ni B P H O\n12 6 18 12 6 76\ndirect\n0.719257 0.701596 0.028806 Na\n0.298404 0.017661 0.028806 Na\n0.982339 0.280743 0.028806 Na\n0.280743 0.298404 0.528806 Na\n0.701596 0.982339 0.528806 Na\n0.017661 0.719257 0.528806 Na\n0.666667 0.333333 0.380875 Na\n0.333333 0.666667 0.880875 Na\n0.333333 0.666667 0.373019 Na\n0.666667 0.333333 0.873019 Na\n0.000000 0.000000 0.985301 Na\n0.000000 0.000000 0.485301 Na\n0.997173 0.501083 0.281082 Ni\n0.498917 0.496090 0.281082 Ni\n0.503910 0.002827 0.281082 Ni\n0.002827 0.498917 0.781082 Ni\n0.501083 0.503910 0.781082 Ni\n0.496090 0.997173 0.781082 Ni\n0.038182 0.749251 0.132256 B\n0.250749 0.288931 0.132256 B\n0.711069 0.961818 0.132256 B\n0.961818 0.250749 0.632256 B\n0.749251 0.711069 0.632256 B\n0.288931 0.038182 0.632256 B\n0.296146 0.043107 0.430533 B\n0.956893 0.253039 0.430533 B\n0.746961 0.703854 0.430533 B\n0.703854 0.956893 0.930533 B\n0.043107 0.746961 0.930533 B\n0.253039 0.296146 0.930533 B\n0.088176 0.593432 0.035455 B\n0.406568 0.494744 0.035455 B\n0.505256 0.911824 0.035455 B\n0.911824 0.406568 0.535455 B\n0.593432 0.505256 0.535455 B\n0.494744 0.088176 0.535455 B\n0.187547 0.807469 0.316152 P\n0.192531 0.380079 0.316152 P\n0.619921 0.812453 0.316152 P\n0.812453 0.192531 0.816152 P\n0.807469 0.619921 0.816152 P\n0.380079 0.187547 0.816152 P\n0.813980 0.196860 0.242306 P\n0.803140 0.617120 0.242306 P\n0.382880 0.186020 0.242306 P\n0.186020 0.803140 0.742306 P\n0.196860 0.382880 0.742306 P\n0.617120 0.813980 0.742306 P\n0.164997 0.505866 0.117052 H\n0.494134 0.659131 0.117052 H\n0.340869 0.835003 0.117052 H\n0.835003 0.494134 0.617052 H\n0.505866 0.340869 0.617052 H\n0.659131 0.164997 0.617052 H\n0.113941 0.836846 0.223449 O\n0.163154 0.277096 0.223449 O\n0.722904 0.886059 0.223449 O\n0.886059 0.163154 0.723449 O\n0.836846 0.722904 0.723449 O\n0.277096 0.113941 0.723449 O\n0.805973 0.103017 0.147807 O\n0.896983 0.702956 0.147807 O\n0.297044 0.194027 0.147807 O\n0.194027 0.896983 0.647807 O\n0.103017 0.297044 0.647807 O\n0.702956 0.805973 0.647807 O\n0.201604 0.900873 0.412897 O\n0.099127 0.300731 0.412897 O\n0.699269 0.798396 0.412897 O\n0.798396 0.099127 0.912897 O\n0.900873 0.699269 0.912897 O\n0.300731 0.201604 0.912897 O\n0.882223 0.165946 0.340003 O\n0.834054 0.716277 0.340003 O\n0.283723 0.117777 0.340003 O\n0.117777 0.834054 0.840003 O\n0.165946 0.283723 0.840003 O\n0.716277 0.882223 0.840003 O\n0.059119 0.633035 0.132351 O\n0.366965 0.426084 0.132351 O\n0.573916 0.940881 0.132351 O\n0.940881 0.366965 0.632351 O\n0.633035 0.573916 0.632351 O\n0.426084 0.059119 0.632351 O\n0.935389 0.369673 0.434519 O\n0.630327 0.565715 0.434519 O\n0.434285 0.064611 0.434519 O\n0.064611 0.630327 0.934519 O\n0.369673 0.434285 0.934519 O\n0.565715 0.935389 0.934519 O\n0.105669 0.670660 0.366124 O\n0.329340 0.435009 0.366124 O\n0.564991 0.894331 0.366124 O\n0.894331 0.329340 0.866124 O\n0.670660 0.564991 0.866124 O\n0.435009 0.105669 0.866124 O\n0.903691 0.333354 0.194822 O\n0.666646 0.570338 0.194822 O\n0.429662 0.096309 0.194822 O\n0.096309 0.666646 0.694822 O\n0.333354 0.429662 0.694822 O\n0.570338 0.903691 0.694822 O\n0.081763 0.821720 0.030901 O\n0.178280 0.260043 0.030901 O\n0.739957 0.918237 0.030901 O\n0.918237 0.178280 0.530901 O\n0.821720 0.739957 0.530901 O\n0.260043 0.081763 0.530901 O\n0.320631 0.832458 0.273128 O\n0.167542 0.488173 0.273128 O\n0.511827 0.679369 0.273128 O\n0.679369 0.167542 0.773128 O\n0.832458 0.511827 0.773128 O\n0.488173 0.320631 0.773128 O\n0.829477 0.509811 0.281041 O\n0.490189 0.319666 0.281041 O\n0.680334 0.170523 0.281041 O\n0.170523 0.490189 0.781041 O\n0.509811 0.680334 0.781041 O\n0.319666 0.829477 0.781041 O\n0.145377 0.515756 0.039622 O\n0.484244 0.629620 0.039622 O\n0.370380 0.854623 0.039622 O\n0.854623 0.484244 0.539622 O\n0.515756 0.370380 0.539622 O\n0.629620 0.145377 0.539622 O\n0.666667 0.333333 0.077020 O\n0.333333 0.666667 0.577020 O\n0.000000 0.000000 0.782504 O\n0.000000 0.000000 0.282504 O\n",
"nsites": 130,
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"elements": [
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"B",
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"H",
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],
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"density": 2.722068256456963,
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"volume": 1474.0256504973559,
"volume_molar": 6.828299962419723,
"formula_full": "Na12 Ni6 B18 P12 H6 O76",
"formula_reduced": "Na6Ni3B9P6H3O38",
"formula_anonymous": "A3B3C6D6E9F38",
"energy": -941.25424182,
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"updated_at": "2021-11-28T01:35:29.118000Z",
"spacegroup": 173
},
{
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}