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{
"id": "mp-759928",
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"structure_string": "K12 Tb4 Si12 H8 O40\n1.0\n5.968411 0.000000 0.000000\n0.000000 13.316013 0.000000\n0.000000 0.000000 13.772923\nK Tb Si H O\n12 4 12 8 40\ndirect\n0.423815 0.128036 0.750000 K\n0.085668 0.137581 0.516107 K\n0.085668 0.137581 0.983893 K\n0.585668 0.362419 0.483893 K\n0.585668 0.362419 0.016107 K\n0.923815 0.371964 0.250000 K\n0.076185 0.628036 0.750000 K\n0.414332 0.637581 0.516107 K\n0.414332 0.637581 0.983893 K\n0.914332 0.862419 0.016107 K\n0.914332 0.862419 0.483893 K\n0.576185 0.871964 0.250000 K\n0.086349 0.040665 0.250000 Tb\n0.586349 0.459335 0.750000 Tb\n0.413651 0.540665 0.250000 Tb\n0.913651 0.959335 0.750000 Tb\n0.587303 0.097938 0.104038 Si\n0.587303 0.097938 0.395962 Si\n0.919232 0.248045 0.750000 Si\n0.419232 0.251955 0.250000 Si\n0.087303 0.402062 0.604038 Si\n0.087303 0.402062 0.895962 Si\n0.912697 0.597938 0.104038 Si\n0.912697 0.597938 0.395962 Si\n0.580768 0.748045 0.750000 Si\n0.080768 0.751955 0.250000 Si\n0.412697 0.902062 0.604038 Si\n0.412697 0.902062 0.895962 Si\n0.610173 0.070693 0.559585 H\n0.610173 0.070693 0.940415 H\n0.110173 0.429307 0.059585 H\n0.110173 0.429307 0.440415 H\n0.889827 0.570693 0.940415 H\n0.889827 0.570693 0.559585 H\n0.389827 0.929307 0.059585 H\n0.389827 0.929307 0.440415 H\n0.369005 0.029044 0.130593 O\n0.369005 0.029044 0.369407 O\n0.823299 0.044182 0.130235 O\n0.823299 0.044182 0.369765 O\n0.934412 0.127344 0.750000 O\n0.585090 0.130008 0.514570 O\n0.585090 0.130008 0.985430 O\n0.170329 0.205183 0.250000 O\n0.565913 0.211705 0.153551 O\n0.565913 0.211705 0.346449 O\n0.065913 0.288295 0.653551 O\n0.065913 0.288295 0.846449 O\n0.670329 0.294817 0.750000 O\n0.085090 0.369992 0.485430 O\n0.085090 0.369992 0.014570 O\n0.434412 0.372656 0.250000 O\n0.323299 0.455818 0.630235 O\n0.323299 0.455818 0.869765 O\n0.869005 0.470956 0.630593 O\n0.869005 0.470956 0.869407 O\n0.130995 0.529044 0.130593 O\n0.130995 0.529044 0.369407 O\n0.676701 0.544182 0.130235 O\n0.676701 0.544182 0.369765 O\n0.565588 0.627344 0.750000 O\n0.914910 0.630008 0.985430 O\n0.914910 0.630008 0.514570 O\n0.329671 0.705183 0.250000 O\n0.934087 0.711705 0.153551 O\n0.934087 0.711705 0.346449 O\n0.434087 0.788295 0.653551 O\n0.434087 0.788295 0.846449 O\n0.829671 0.794817 0.750000 O\n0.414910 0.869992 0.014570 O\n0.414910 0.869992 0.485430 O\n0.065588 0.872656 0.250000 O\n0.176701 0.955818 0.630235 O\n0.176701 0.955818 0.869765 O\n0.630995 0.970956 0.630593 O\n0.630995 0.970956 0.869407 O\n",
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"formula_full": "K12 Tb4 Si12 H8 O40",
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"spacegroup": 62
},
{
"id": "mp-1034357",
"created_at": "2022-09-04T14:43:33.224015Z",
"structure_string": "Na1 Mg14 Bi1 O16\n1.0\n8.686218 0.000000 -0.000000\n0.000000 8.781231 0.000000\n-0.000000 0.000000 4.392530\nNa Mg Bi O\n1 14 1 16\ndirect\n0.000000 -0.000000 -0.000000 Na\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.229297 0.500000 Mg\n0.000000 0.770703 0.500000 Mg\n0.500000 0.245699 0.500000 Mg\n0.500000 0.754301 0.500000 Mg\n0.249383 -0.000000 0.500000 Mg\n0.264087 0.500000 0.500000 Mg\n0.750617 -0.000000 0.500000 Mg\n0.735913 0.500000 0.500000 Mg\n0.255882 0.237808 0.000000 Mg\n0.255882 0.762192 -0.000000 Mg\n0.744118 0.237808 0.000000 Mg\n0.744118 0.762192 0.000000 Mg\n0.000000 0.500000 -0.000000 Bi\n0.266947 -0.000000 -0.000000 O\n0.268445 0.500000 -0.000000 O\n0.733053 -0.000000 0.000000 O\n0.731555 0.500000 0.000000 O\n0.249840 0.251483 0.500000 O\n0.249840 0.748517 0.500000 O\n0.750160 0.251483 0.500000 O\n0.750160 0.748517 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.242608 -0.000000 O\n0.000000 0.757392 -0.000000 O\n0.500000 0.250562 0.000000 O\n0.500000 0.749438 -0.000000 O\n",
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{
"id": "mp-753481",
"created_at": "2022-09-04T14:43:11.672931Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n-0.000001 5.559958 0.000000\n0.000014 -0.000001 7.930272\n5.789551 -0.000001 0.000011\nLi Ni P O\n4 4 4 16\ndirect\n0.000005 0.999995 0.000000 Li\n0.499995 0.500005 0.500000 Li\n0.499995 0.999995 0.000000 Li\n0.000005 0.500005 0.500000 Li\n0.250000 0.750000 0.750000 Ni\n0.250000 0.750000 0.250000 Ni\n0.750000 0.250000 0.250000 Ni\n0.750000 0.250000 0.750000 Ni\n0.250000 0.120300 0.500000 P\n0.750000 0.620324 0.000001 P\n0.250000 0.379699 0.999999 P\n0.750000 0.879677 0.499999 P\n0.249999 0.011619 0.276998 O\n0.749999 0.511633 0.776981 O\n0.250001 0.488381 0.777000 O\n0.750000 0.988366 0.276983 O\n0.250000 0.011620 0.723002 O\n0.750000 0.511633 0.223016 O\n0.250001 0.488382 0.223003 O\n0.750001 0.988366 0.723020 O\n0.020853 0.239404 0.499999 O\n0.520842 0.739396 0.000000 O\n0.479147 0.239404 0.499999 O\n0.979157 0.739397 0.999998 O\n0.020853 0.260594 0.000001 O\n0.520843 0.760604 0.500002 O\n0.479147 0.260595 0.000002 O\n0.979158 0.760605 0.499999 O\n",
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{
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"structure_string": "Li8 V4 F28\n1.0\n6.973491 0.000000 0.000000\n0.000000 7.047966 0.000000\n0.000000 0.000000 10.198336\nLi V F\n8 4 28\ndirect\n0.130811 0.250000 0.748927 Li\n0.169115 0.750000 0.000789 Li\n0.330885 0.250000 0.500789 Li\n0.369189 0.750000 0.248927 Li\n0.630811 0.250000 0.751073 Li\n0.669115 0.750000 0.499211 Li\n0.830885 0.250000 0.999211 Li\n0.869189 0.750000 0.251073 Li\n0.194754 0.750000 0.558644 V\n0.305246 0.250000 0.058644 V\n0.694754 0.750000 0.941356 V\n0.805246 0.250000 0.441356 V\n0.046314 0.250000 0.513955 F\n0.057001 0.250000 0.113819 F\n0.116927 0.750000 0.177446 F\n0.128936 0.569896 0.673278 F\n0.128936 0.930104 0.673278 F\n0.236064 0.067630 0.939431 F\n0.236064 0.432370 0.939431 F\n0.263936 0.567630 0.439431 F\n0.263936 0.932370 0.439431 F\n0.371064 0.069896 0.173278 F\n0.371064 0.430104 0.173278 F\n0.383073 0.250000 0.677446 F\n0.442999 0.750000 0.613819 F\n0.453686 0.750000 0.013955 F\n0.546314 0.250000 0.986045 F\n0.557001 0.250000 0.386181 F\n0.616927 0.750000 0.322554 F\n0.628936 0.930104 0.826722 F\n0.628936 0.569896 0.826722 F\n0.736064 0.067630 0.560569 F\n0.736064 0.432370 0.560569 F\n0.763936 0.932370 0.060569 F\n0.763936 0.567630 0.060569 F\n0.871064 0.069896 0.326722 F\n0.871064 0.430104 0.326722 F\n0.883073 0.250000 0.822554 F\n0.942999 0.750000 0.886181 F\n0.953686 0.750000 0.486045 F\n",
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{
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"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n4.566699 0.087105 -0.040911\n0.552176 9.785729 1.088530\n-0.324199 -0.581576 11.302613\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.834792 0.640220 0.067532 Mg\n0.023792 0.485614 0.399654 Au\n0.014611 0.020228 0.994662 Au\n0.979954 0.417030 0.818459 Au\n0.027107 0.993437 0.488943 Au\n0.725047 0.897831 0.243257 Se\n0.230306 0.724179 0.884318 Se\n0.766545 0.311297 0.077318 Se\n0.263813 0.124398 0.732238 Se\n0.307471 0.486267 0.682212 Cl\n0.513706 0.523616 0.355759 Cl\n0.264434 0.192445 0.461575 Cl\n0.757034 0.805268 0.514179 Cl\n0.688413 0.003649 0.110355 O\n0.655604 0.361536 0.929418 O\n0.907795 0.755230 0.201079 O\n0.089389 0.204528 0.053816 O\n0.939944 0.445627 0.122684 O\n0.941185 0.832585 0.937157 O\n0.404954 0.674788 0.015664 O\n0.947790 0.233140 0.751160 O\n0.014026 0.980561 0.310867 O\n0.956033 0.602622 0.889025 O\n0.332326 0.041445 0.872602 O\n0.066707 0.998707 0.669403 O\n",
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{
"id": "mp-753520",
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"structure_string": "Li12 Bi4 S12\n1.0\n6.844509 0.000000 0.000000\n0.000000 7.820220 0.000000\n0.000000 0.000000 10.435825\nLi Bi S\n12 4 12\ndirect\n0.039996 0.067459 0.771146 Li\n0.342450 0.094153 0.316209 Li\n0.376647 0.247793 0.619646 Li\n0.876647 0.252207 0.119646 Li\n0.842450 0.405847 0.816209 Li\n0.539996 0.432541 0.271146 Li\n0.460004 0.567459 0.771146 Li\n0.157550 0.594153 0.316209 Li\n0.123353 0.747793 0.619646 Li\n0.623353 0.752207 0.119646 Li\n0.657550 0.905847 0.816209 Li\n0.960004 0.932541 0.271146 Li\n0.900776 0.283053 0.496568 Bi\n0.400776 0.216947 0.996568 Bi\n0.599224 0.783053 0.496568 Bi\n0.099224 0.716947 0.996568 Bi\n0.155352 0.037507 0.509487 S\n0.695717 0.148786 0.315930 S\n0.704241 0.173233 0.691838 S\n0.204241 0.326767 0.191838 S\n0.195717 0.351214 0.815930 S\n0.655352 0.462493 0.009487 S\n0.344648 0.537507 0.509487 S\n0.804283 0.648786 0.315930 S\n0.795759 0.673233 0.691838 S\n0.295759 0.826767 0.191838 S\n0.304283 0.851214 0.815930 S\n0.844648 0.962493 0.009487 S\n",
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{
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"id": "mp-1234366",
"created_at": "2022-09-04T14:45:05.969575Z",
"structure_string": "Mg1 H32 N8 O4\n1.0\n9.778432 -0.350396 -0.226563\n-0.364552 10.280884 0.791130\n0.022011 0.347928 4.722297\nMg H N O\n1 32 8 4\ndirect\n0.961953 0.098599 0.827043 Mg\n0.473767 0.762908 0.426461 H\n0.318346 0.969544 0.784805 H\n0.377995 0.634750 0.442795 H\n0.614861 0.618410 0.319424 H\n0.311192 0.857297 0.076321 H\n0.363456 0.565542 0.922601 H\n0.518290 0.812225 0.875392 H\n0.151313 0.683882 0.254380 H\n0.036200 0.564400 0.205068 H\n0.006373 0.367638 0.747219 H\n0.373682 0.158191 0.348615 H\n0.084496 0.100038 0.329476 H\n0.841775 0.033535 0.345366 H\n0.236927 0.478363 0.790826 H\n0.971552 0.327895 0.089353 H\n0.180248 0.042367 0.094051 H\n0.548661 0.942284 0.622199 H\n0.514517 0.157618 0.173551 H\n0.520193 0.209472 0.486738 H\n0.646479 0.431819 0.610141 H\n0.708186 0.019239 0.121459 H\n0.607146 0.377170 0.934142 H\n0.396579 0.441510 0.756441 H\n0.850806 0.377151 0.856182 H\n0.954067 0.724607 0.927513 H\n0.177449 0.876972 0.859119 H\n0.754389 0.560478 0.207858 H\n0.760718 0.628089 0.500667 H\n0.666124 0.832723 0.707851 H\n0.004617 0.671930 0.423034 H\n0.925997 0.847423 0.694106 H\n0.818511 0.905245 0.172023 H\n0.048447 0.661197 0.233143 N\n0.474902 0.139512 0.375058 N\n0.951997 0.393562 0.910750 N\n0.563382 0.844232 0.681795 N\n0.700081 0.568827 0.385663 N\n0.810289 0.004935 0.150048 N\n0.334806 0.517785 0.753512 N\n0.257022 0.926661 0.950295 N\n0.419300 0.707597 0.296944 O\n0.118635 0.115711 0.126822 O\n0.612536 0.349692 0.747197 O\n0.896270 0.753476 0.751615 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Mg",
"H",
"N",
"O"
],
"chemical_system": "H-Mg-N-O",
"density": 0.8191841980526813,
"density_atomic": 0.0954368460343027,
"volume": 471.5160011032398,
"volume_molar": 6.310079398302278,
"formula_full": "Mg1 H32 N8 O4",
"formula_reduced": "MgH32(N2O)4",
"formula_anonymous": "AB4C8D32",
"energy": -223.72836201,
"energy_per_atom": -4.971741378,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.09236201,
"band_gap": 0.7445,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.824000Z",
"spacegroup": 1
}
]
}