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{
"id": "mp-680580",
"created_at": "2022-09-04T14:41:31.293773Z",
"structure_string": "Zn96 As64\n1.0\n11.917861 0.000000 0.000000\n0.000000 11.917861 0.000000\n0.000000 0.000000 23.871693\nZn As\n96 64\ndirect\n0.137309 0.891332 0.070878 Zn\n0.638394 0.861641 0.554617 Zn\n0.395340 0.626458 0.937475 Zn\n0.361641 0.361606 0.945383 Zn\n0.859654 0.140108 0.195640 Zn\n0.886546 0.632602 0.320162 Zn\n0.140346 0.640108 0.195640 Zn\n0.362691 0.891332 0.929122 Zn\n0.873542 0.395340 0.437475 Zn\n0.126458 0.604660 0.562525 Zn\n0.373542 0.604660 0.437475 Zn\n0.637309 0.108668 0.070878 Zn\n0.138394 0.138359 0.554617 Zn\n0.637309 0.391332 0.929122 Zn\n0.104660 0.873542 0.937475 Zn\n0.870088 0.896318 0.312036 Zn\n0.104660 0.626458 0.062525 Zn\n0.895340 0.373542 0.937475 Zn\n0.626458 0.395340 0.562525 Zn\n0.608668 0.362691 0.429122 Zn\n0.359892 0.640346 0.304360 Zn\n0.867398 0.886546 0.820162 Zn\n0.129912 0.396318 0.312036 Zn\n0.359654 0.640108 0.804360 Zn\n0.638394 0.638359 0.445383 Zn\n0.138394 0.361641 0.445383 Zn\n0.396318 0.370088 0.812036 Zn\n0.886546 0.867398 0.679838 Zn\n0.895340 0.126458 0.062525 Zn\n0.113454 0.367398 0.679838 Zn\n0.862691 0.391332 0.070878 Zn\n0.638359 0.861606 0.945383 Zn\n0.359654 0.859892 0.195640 Zn\n0.640108 0.359654 0.695640 Zn\n0.362691 0.608668 0.070878 Zn\n0.359892 0.859654 0.695640 Zn\n0.108668 0.862691 0.570878 Zn\n0.140346 0.859892 0.804360 Zn\n0.870088 0.603682 0.687964 Zn\n0.138359 0.138394 0.945383 Zn\n0.896318 0.629912 0.812036 Zn\n0.132602 0.113454 0.179838 Zn\n0.603682 0.870088 0.812036 Zn\n0.140108 0.859654 0.304360 Zn\n0.395340 0.873542 0.062525 Zn\n0.891332 0.137309 0.429122 Zn\n0.859892 0.359654 0.304360 Zn\n0.861606 0.861641 0.445383 Zn\n0.859654 0.359892 0.804360 Zn\n0.629912 0.603682 0.312036 Zn\n0.861606 0.638359 0.554617 Zn\n0.138359 0.361606 0.054617 Zn\n0.626458 0.104660 0.437475 Zn\n0.896318 0.870088 0.187964 Zn\n0.108668 0.637309 0.429122 Zn\n0.361606 0.361641 0.554617 Zn\n0.613454 0.632602 0.679838 Zn\n0.867398 0.613454 0.179838 Zn\n0.604660 0.126458 0.937475 Zn\n0.367398 0.113454 0.820162 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"nsites": 160,
"nelements": 2,
"elements": [
"Zn",
"As"
],
"chemical_system": "As-Zn",
"density": 5.42354724097907,
"density_atomic": 0.04718893004218893,
"volume": 3390.625722112223,
"volume_molar": 12.761765851897783,
"formula_full": "Zn96 As64",
"formula_reduced": "Zn3As2",
"formula_anonymous": "A2B3",
"energy": -442.80280801,
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"band_gap": 0.1646999999999998,
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"is_magnetic": false,
"total_magnetization": 0.0012265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.044000Z",
"spacegroup": 133
},
{
"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 Ni\n0.076924 0.616201 0.158672 Ni\n0.423076 0.116201 0.158672 Ni\n0.576924 0.616201 0.341328 Ni\n0.076924 0.883799 0.658672 Ni\n0.923076 0.383799 0.841328 Ni\n0.352960 0.966809 0.369460 O\n0.647040 0.466809 0.130540 O\n0.147040 0.033191 0.869460 O\n0.852960 0.533191 0.630540 O\n0.647040 0.033191 0.630540 O\n0.352960 0.533191 0.869460 O\n0.852960 0.966809 0.130540 O\n0.147040 0.466809 0.369460 O\n0.085979 0.602045 0.486624 O\n0.914021 0.102045 0.013376 O\n0.414021 0.397955 0.986624 O\n0.585979 0.897955 0.513376 O\n0.914021 0.397955 0.513376 O\n0.085979 0.897955 0.986624 O\n0.585979 0.602045 0.013376 O\n0.414021 0.102045 0.486624 O\n0.019471 0.867604 0.161639 O\n0.980529 0.367604 0.338361 O\n0.480529 0.132396 0.661639 O\n0.519471 0.632396 0.838361 O\n0.980529 0.132396 0.838361 O\n0.019471 0.632396 0.661639 O\n0.519471 0.867604 0.338361 O\n0.480529 0.367604 0.161639 O\n0.895094 0.216760 0.438710 O\n0.104906 0.716760 0.061290 O\n0.604906 0.783240 0.938710 O\n0.395094 0.283240 0.561290 O\n0.104906 0.783240 0.561290 O\n0.895094 0.283240 0.938710 O\n0.395094 0.216760 0.061290 O\n0.604906 0.716760 0.438710 O\n0.128450 0.155317 0.722083 O\n0.871550 0.655317 0.777917 O\n0.371550 0.844683 0.222083 O\n0.628450 0.344683 0.277917 O\n0.871550 0.844683 0.277917 O\n0.128450 0.344683 0.222083 O\n0.628450 0.155317 0.777917 O\n0.371550 0.655317 0.722083 O\n0.752491 0.878633 0.606443 O\n0.247509 0.378633 0.893557 O\n0.747509 0.121367 0.106443 O\n0.252491 0.621367 0.393557 O\n0.247509 0.121367 0.393557 O\n0.752491 0.621367 0.106443 O\n0.252491 0.878633 0.893557 O\n0.747509 0.378633 0.606443 O\n0.821399 0.480411 0.866298 O\n0.178601 0.980411 0.633702 O\n0.678601 0.519589 0.366298 O\n0.321399 0.019589 0.133702 O\n0.178601 0.519589 0.133702 O\n0.821399 0.019589 0.366298 O\n0.321399 0.480411 0.633702 O\n0.678601 0.980411 0.866298 O\n0.627209 0.148957 0.960091 O\n0.372791 0.648957 0.539909 O\n0.872791 0.851043 0.460091 O\n0.127209 0.351043 0.039909 O\n0.372791 0.851043 0.039909 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O\n0.796509 0.367809 0.361188 O\n0.203491 0.867809 0.138812 O\n",
"nsites": 160,
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"elements": [
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"Si",
"Ni",
"O"
],
"chemical_system": "Ni-O-Rb-Si",
"density": 2.853560981172983,
"density_atomic": 0.061149603430894865,
"volume": 2616.533730767623,
"volume_molar": 9.848209018731605,
"formula_full": "Rb16 Si40 Ni8 O96",
"formula_reduced": "Rb2Si5NiO12",
"formula_anonymous": "AB2C5D12",
"energy": -1217.53376274,
"energy_per_atom": -7.609586017124999,
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"energy_uncorrected": -1131.25376274,
"band_gap": 3.8397,
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"is_magnetic": true,
"total_magnetization": 16.0000009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.154000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:44:09.898855Z",
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{
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{
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{
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{
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{
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}