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{
"id": "mp-728095",
"created_at": "2022-09-04T14:47:02.660376Z",
"structure_string": "Er8 Cr8 H8 O40\n1.0\n11.590188 0.000000 0.000000\n0.000000 8.202444 0.000000\n0.000000 7.705760 8.224314\nEr Cr H O\n8 8 8 40\ndirect\n0.922625 0.761164 0.323269 Er\n0.577375 0.761164 0.823269 Er\n0.077375 0.238836 0.676731 Er\n0.422625 0.238836 0.176731 Er\n0.938089 0.286254 0.348455 Er\n0.561911 0.286254 0.848455 Er\n0.061911 0.713746 0.651545 Er\n0.438089 0.713746 0.151545 Er\n0.670797 0.366796 0.500757 Cr\n0.829203 0.366796 0.000757 Cr\n0.329203 0.633204 0.499243 Cr\n0.170797 0.633204 0.999243 Cr\n0.812554 0.906404 0.959408 Cr\n0.687446 0.906404 0.459408 Cr\n0.187446 0.093596 0.040592 Cr\n0.312554 0.093596 0.540592 Cr\n0.103799 0.567409 0.323571 H\n0.396201 0.567409 0.823571 H\n0.896201 0.432591 0.676429 H\n0.603799 0.432591 0.176429 H\n0.927371 0.941449 0.695576 H\n0.572629 0.941449 0.195576 H\n0.072629 0.058551 0.304424 H\n0.427371 0.058551 0.804424 H\n0.809965 0.406797 0.438392 O\n0.690035 0.406797 0.938392 O\n0.190035 0.593203 0.561608 O\n0.309965 0.593203 0.061608 O\n0.666005 0.371517 0.644896 O\n0.833995 0.371517 0.144896 O\n0.333995 0.628483 0.355104 O\n0.166005 0.628483 0.855104 O\n0.627085 0.116185 0.585351 O\n0.872915 0.116185 0.085351 O\n0.372915 0.883815 0.414649 O\n0.127085 0.883815 0.914649 O\n0.584742 0.556472 0.343397 O\n0.915258 0.556472 0.843397 O\n0.415258 0.443528 0.656603 O\n0.084742 0.443528 0.156603 O\n0.881362 0.712796 0.138789 O\n0.618638 0.712796 0.638789 O\n0.118638 0.287204 0.861211 O\n0.381362 0.287204 0.361211 O\n0.702997 0.009983 0.983647 O\n0.797003 0.009983 0.483647 O\n0.297003 0.990017 0.016353 O\n0.202997 0.990017 0.516353 O\n0.757707 0.798010 0.889213 O\n0.742293 0.798010 0.389213 O\n0.242293 0.201990 0.110787 O\n0.257707 0.201990 0.610787 O\n0.905481 0.104833 0.820726 O\n0.594519 0.104833 0.320726 O\n0.094519 0.895167 0.179274 O\n0.405481 0.895167 0.679274 O\n0.042746 0.470028 0.401654 O\n0.457254 0.470028 0.901654 O\n0.957254 0.529972 0.598346 O\n0.542746 0.529972 0.098346 O\n0.994628 0.017820 0.624125 O\n0.505372 0.017820 0.124125 O\n0.005372 0.982180 0.375875 O\n0.494628 0.982180 0.875875 O\n",
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"elements": [
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],
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"volume": 781.8679979026957,
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"formula_full": "Er8 Cr8 H8 O40",
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"energy_uncorrected": -448.27728387,
"band_gap": 2.0083,
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"updated_at": "2021-11-28T01:37:55.834000Z",
"spacegroup": 14
},
{
"id": "mp-1189131",
"created_at": "2022-09-04T14:47:02.662111Z",
"structure_string": "Ho10 Ni4 Bi2\n1.0\n-3.829963 3.829963 6.745806\n3.829963 -3.829963 6.745806\n3.829963 3.829963 -6.745806\nHo Ni Bi\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.019944 0.519944 0.809844 Ho\n0.710100 0.210100 0.190156 Ho\n0.519944 0.710100 0.500000 Ho\n0.210100 0.019944 0.500000 Ho\n0.980056 0.480056 0.190156 Ho\n0.289900 0.789900 0.809844 Ho\n0.480056 0.289900 0.500000 Ho\n0.789900 0.980056 0.500000 Ho\n0.368160 0.868160 0.236319 Ni\n0.631840 0.131840 0.763681 Ni\n0.868160 0.631840 0.500000 Ni\n0.131840 0.368160 0.500000 Ni\n0.750000 0.750000 0.000000 Bi\n0.250000 0.250000 0.000000 Bi\n",
"nsites": 16,
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"elements": [
"Ho",
"Ni",
"Bi"
],
"chemical_system": "Bi-Ho-Ni",
"density": 9.65780683402632,
"density_atomic": 0.04042378609801721,
"volume": 395.8065669851939,
"volume_molar": 14.897517875732541,
"formula_full": "Ho10 Ni4 Bi2",
"formula_reduced": "Ho5Ni2Bi",
"formula_anonymous": "AB2C5",
"energy": -84.10111645,
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"updated_at": "2021-11-28T01:37:50.656000Z",
"spacegroup": 140
},
{
"id": "mp-779038",
"created_at": "2022-09-04T14:47:02.664236Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.521070 0.000000 0.000000\n0.023625 8.725016 0.000000\n0.367238 0.066645 12.230095\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.936049 0.514972 0.343842 Li\n0.919418 0.084737 0.690734 Li\n0.821554 0.783468 0.176641 Li\n0.681589 0.280678 0.322539 Li\n0.580797 0.586025 0.809130 Li\n0.563652 0.016021 0.156135 Li\n0.436615 0.985915 0.844261 Li\n0.419861 0.415661 0.191891 Li\n0.318911 0.717727 0.677004 Li\n0.180082 0.217165 0.824213 Li\n0.081722 0.915177 0.308436 Li\n0.062281 0.482894 0.654323 Li\n0.754090 0.030307 0.896215 Mn\n0.254568 0.469311 0.396640 Mn\n0.245636 0.537495 0.890448 Mn\n0.245522 0.970538 0.103279 Mn\n0.756251 0.464879 0.107794 V\n0.742311 0.526588 0.603904 V\n0.745511 0.964270 0.391121 V\n0.255319 0.034453 0.610056 V\n0.959745 0.247735 0.491137 P\n0.882697 0.379446 0.847204 P\n0.885672 0.109488 0.148646 P\n0.613847 0.882879 0.649948 P\n0.613917 0.608988 0.352537 P\n0.546602 0.751295 0.009711 P\n0.454918 0.252581 0.991526 P\n0.381814 0.390212 0.652206 P\n0.385725 0.119342 0.351854 P\n0.114376 0.888504 0.852045 P\n0.116238 0.619460 0.145226 P\n0.043605 0.748812 0.509111 P\n0.946114 0.887462 0.898545 O\n0.951382 0.867751 0.443367 O\n0.945703 0.662343 0.597537 O\n0.943139 0.581043 0.184843 O\n0.898922 0.358433 0.581646 O\n0.874624 0.199531 0.834039 O\n0.856692 0.418829 0.968041 O\n0.876137 0.994829 0.249138 O\n0.829264 0.270484 0.187845 O\n0.815706 0.177048 0.434469 O\n0.766995 0.467041 0.775268 O\n0.763483 0.047039 0.068853 O\n0.733320 0.547149 0.436829 O\n0.728149 0.973165 0.718801 O\n0.690243 0.679510 0.066882 O\n0.672626 0.769061 0.312984 O\n0.636919 0.918242 0.527823 O\n0.629014 0.494101 0.253853 O\n0.624658 0.705134 0.669004 O\n0.607203 0.864762 0.918184 O\n0.551523 0.167824 0.901286 O\n0.559455 0.082025 0.312592 O\n0.550161 0.392287 0.606475 O\n0.547513 0.369457 0.057134 O\n0.458139 0.632669 0.944731 O\n0.444005 0.610146 0.396809 O\n0.439735 0.919779 0.687992 O\n0.447569 0.836087 0.099329 O\n0.393877 0.138698 0.082895 O\n0.378778 0.299099 0.334497 O\n0.373625 0.505570 0.752435 O\n0.363618 0.083321 0.473336 O\n0.327392 0.228847 0.691193 O\n0.309753 0.326334 0.937450 O\n0.270814 0.031310 0.282210 O\n0.261598 0.454777 0.571264 O\n0.237561 0.952274 0.930735 O\n0.231975 0.531436 0.215298 O\n0.186652 0.821494 0.564470 O\n0.172123 0.727295 0.811909 O\n0.123452 0.001901 0.750820 O\n0.134830 0.587035 0.022889 O\n0.122653 0.798968 0.163669 O\n0.104662 0.637365 0.416547 O\n0.054882 0.413382 0.807806 O\n0.057209 0.334029 0.400383 O\n0.050684 0.125809 0.553869 O\n0.054581 0.110807 0.102267 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.00685030142698,
"density_atomic": 0.08798320768384758,
"volume": 909.264416540326,
"volume_molar": 6.844647880581394,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.61092889,
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"spacegroup": 1
},
{
"id": "mp-1038443",
"created_at": "2022-09-04T14:47:02.724827Z",
"structure_string": "Hf1 Mg30 Cd1 O32\n1.0\n8.661808 0.000000 0.000000\n0.000000 8.661808 0.000000\n0.000000 0.000000 8.652348\nHf Mg Cd O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.242755 0.242755 0.000000 Mg\n0.757245 0.242755 0.000000 Mg\n0.242755 0.757245 0.000000 Mg\n0.757245 0.757245 0.000000 Mg\n0.248192 0.248192 0.500000 Mg\n0.751808 0.248192 0.500000 Mg\n0.248192 0.751808 0.500000 Mg\n0.751808 0.751808 0.500000 Mg\n0.248886 0.000000 0.252067 Mg\n0.751114 0.000000 0.252067 Mg\n0.242679 0.500000 0.256765 Mg\n0.757321 0.500000 0.256765 Mg\n0.248886 0.000000 0.747933 Mg\n0.751114 0.000000 0.747933 Mg\n0.242679 0.500000 0.743235 Mg\n0.757321 0.500000 0.743235 Mg\n0.000000 0.248886 0.252067 Mg\n0.500000 0.242679 0.256765 Mg\n0.000000 0.751114 0.252067 Mg\n0.500000 0.757321 0.256765 Mg\n0.000000 0.248886 0.747933 Mg\n0.500000 0.242679 0.743235 Mg\n0.000000 0.751114 0.747933 Mg\n0.500000 0.757321 0.743235 Mg\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.275404 O\n0.500000 0.000000 0.254506 O\n0.000000 0.500000 0.254506 O\n0.500000 0.500000 0.244236 O\n0.000000 0.000000 0.724596 O\n0.500000 0.000000 0.745494 O\n0.000000 0.500000 0.745494 O\n0.500000 0.500000 0.755764 O\n0.252379 0.252379 0.250384 O\n0.747621 0.252379 0.250384 O\n0.252379 0.747621 0.250384 O\n0.747621 0.747621 0.250384 O\n0.252379 0.252379 0.749616 O\n0.747621 0.252379 0.749616 O\n0.252379 0.747621 0.749616 O\n0.747621 0.747621 0.749616 O\n0.276574 0.000000 0.000000 O\n0.723426 0.000000 0.000000 O\n0.258405 0.500000 0.000000 O\n0.741595 0.500000 0.000000 O\n0.255926 0.000000 0.500000 O\n0.744074 0.000000 0.500000 O\n0.253893 0.500000 0.500000 O\n0.746107 0.500000 0.500000 O\n0.000000 0.276574 0.000000 O\n0.500000 0.258405 0.000000 O\n0.000000 0.723426 0.000000 O\n0.500000 0.741595 0.000000 O\n0.000000 0.255926 0.500000 O\n0.500000 0.253893 0.500000 O\n0.000000 0.744074 0.500000 O\n0.500000 0.746107 0.500000 O\n",
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"volume": 649.1590024227359,
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"formula_full": "Hf1 Mg30 Cd1 O32",
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"energy": -405.20383567,
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"spacegroup": 123
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{
"id": "mp-1100738",
"created_at": "2022-09-04T14:47:02.594117Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.898127 5.186259 0.000000\n-2.898127 5.186259 0.000000\n0.000000 1.565500 9.635242\nLi Mn Co O\n9 2 5 16\ndirect\n0.748484 0.251516 0.000000 Li\n0.251516 0.748484 0.000000 Li\n0.376424 0.376424 0.257591 Li\n0.873080 0.873080 0.256735 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.623576 0.623576 0.742409 Li\n0.126920 0.126920 0.743265 Li\n0.500000 0.500000 0.500000 Li\n0.253031 0.253031 0.998808 Mn\n0.746969 0.746969 0.001192 Mn\n0.864904 0.373463 0.258570 Co\n0.373463 0.864904 0.258570 Co\n0.000000 0.000000 0.500000 Co\n0.135096 0.626537 0.741430 Co\n0.626537 0.135096 0.741430 Co\n0.944712 0.444279 0.885557 O\n0.444279 0.944712 0.885557 O\n0.567226 0.567226 0.127142 O\n0.075261 0.075261 0.132880 O\n0.179785 0.716573 0.380205 O\n0.716573 0.179785 0.380205 O\n0.827122 0.827122 0.616246 O\n0.314407 0.314407 0.641697 O\n0.555721 0.055288 0.114443 O\n0.055288 0.555721 0.114443 O\n0.172878 0.172878 0.383754 O\n0.685593 0.685593 0.358303 O\n0.820215 0.283427 0.619795 O\n0.283427 0.820215 0.619795 O\n0.432774 0.432774 0.872858 O\n0.924739 0.924739 0.867120 O\n",
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"volume": 289.64380028655074,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"created_at": "2022-09-04T14:47:02.593534Z",
"structure_string": "Li4 Mn8 N6\n1.0\n4.594395 0.000000 0.000000\n0.000000 5.289243 0.000000\n0.000000 0.741573 7.302079\nLi Mn N\n4 8 6\ndirect\n0.794162 0.467436 0.739187 Li\n0.205838 0.532564 0.260813 Li\n0.705838 0.967436 0.739187 Li\n0.294162 0.032564 0.260813 Li\n0.801239 0.815399 0.398817 Mn\n0.793560 0.131261 0.059819 Mn\n0.206440 0.868739 0.940181 Mn\n0.198761 0.184601 0.601183 Mn\n0.706440 0.631261 0.059819 Mn\n0.698761 0.315399 0.398817 Mn\n0.293560 0.368739 0.940181 Mn\n0.301239 0.684601 0.601183 Mn\n0.519735 0.335953 0.161121 N\n0.480265 0.664047 0.838879 N\n0.500000 0.000000 0.500000 N\n0.980265 0.835953 0.161121 N\n0.019735 0.164047 0.838879 N\n0.000000 0.500000 0.500000 N\n",
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"elements": [
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"density": 5.159117930210709,
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"formula_full": "Li4 Mn8 N6",
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{
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