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{
"id": "mp-779021",
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"structure_string": "Li4 V4 P8 H4 O32\n1.0\n7.985956 0.000000 0.000000\n0.000000 7.740476 0.000000\n0.000000 3.606190 9.037168\nLi V P H O\n4 4 8 4 32\ndirect\n0.629814 0.601229 0.522573 Li\n0.129814 0.398771 0.477427 Li\n0.868341 0.102133 0.028099 Li\n0.368341 0.897867 0.971901 Li\n0.504167 0.236560 0.503061 V\n0.004167 0.763440 0.496939 V\n0.495064 0.257357 0.998790 V\n0.995064 0.742643 0.001210 V\n0.153609 0.018678 0.683867 P\n0.346908 0.513427 0.682065 P\n0.653609 0.981322 0.316133 P\n0.149907 0.018271 0.181046 P\n0.846908 0.486573 0.317935 P\n0.342264 0.512444 0.184513 P\n0.649907 0.981729 0.818954 P\n0.842264 0.487556 0.815487 P\n0.492348 0.741848 0.741384 H\n0.493649 0.740231 0.241432 H\n0.992348 0.258152 0.258616 H\n0.993649 0.259769 0.758568 H\n0.058151 0.198728 0.658253 O\n0.669880 0.111123 0.654223 O\n0.327089 0.066202 0.610402 O\n0.056280 0.898870 0.609602 O\n0.451940 0.691238 0.655072 O\n0.825630 0.605703 0.649163 O\n0.175808 0.561909 0.604541 O\n0.450297 0.403994 0.603131 O\n0.556280 0.101130 0.390398 O\n0.827089 0.933798 0.389598 O\n0.169880 0.888877 0.345777 O\n0.558151 0.801272 0.341747 O\n0.950297 0.596006 0.396869 O\n0.675808 0.438091 0.395459 O\n0.045378 0.191208 0.156899 O\n0.671363 0.106313 0.150304 O\n0.325630 0.394297 0.350837 O\n0.951940 0.308762 0.344928 O\n0.322754 0.060658 0.104351 O\n0.048808 0.903202 0.102881 O\n0.439932 0.696261 0.155778 O\n0.828805 0.609734 0.153075 O\n0.172110 0.567062 0.108331 O\n0.441855 0.395570 0.111294 O\n0.548808 0.096798 0.897119 O\n0.822754 0.939342 0.895649 O\n0.171363 0.893687 0.849696 O\n0.545378 0.808792 0.843101 O\n0.941855 0.604430 0.888706 O\n0.672110 0.432938 0.891669 O\n0.328805 0.390266 0.846925 O\n0.939932 0.303739 0.844222 O\n",
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"updated_at": "2021-11-28T01:35:39.196000Z",
"spacegroup": 4
},
{
"id": "mp-779307",
"created_at": "2022-09-04T14:41:57.774668Z",
"structure_string": "Li6 Fe2 B4 O12\n1.0\n-5.223516 0.000000 0.000000\n-0.193988 -6.881204 0.000000\n0.902158 2.414899 7.440601\nLi Fe B O\n6 2 4 12\ndirect\n0.989909 0.740911 0.267000 Li\n0.699471 0.438681 0.411440 Li\n0.764163 0.599400 0.781789 Li\n0.235837 0.400600 0.218211 Li\n0.300529 0.561319 0.588560 Li\n0.010091 0.259089 0.733000 Li\n0.582862 0.998341 0.805443 Fe\n0.417138 0.001659 0.194557 Fe\n0.573276 0.780570 0.442312 B\n0.754387 0.296482 0.079832 B\n0.245613 0.703518 0.920168 B\n0.426724 0.219430 0.557688 B\n0.659788 0.889932 0.336061 O\n0.142782 0.807574 0.078568 O\n0.725484 0.795412 0.606833 O\n0.368697 0.649597 0.390144 O\n0.871298 0.452345 0.212387 O\n0.489616 0.785121 0.907663 O\n0.510384 0.214879 0.092337 O\n0.128702 0.547655 0.787613 O\n0.631303 0.350403 0.609856 O\n0.274516 0.204588 0.393167 O\n0.857218 0.192426 0.921432 O\n0.340212 0.110068 0.663939 O\n",
"nsites": 24,
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"elements": [
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"B",
"O"
],
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"density_atomic": 0.08973789190870245,
"volume": 267.44555158947935,
"volume_molar": 6.710811488782027,
"formula_full": "Li6 Fe2 B4 O12",
"formula_reduced": "Li3Fe(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -167.46995776,
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"updated_at": "2021-11-28T01:35:32.734000Z",
"spacegroup": 2
},
{
"id": "mp-28707",
"created_at": "2022-09-04T14:41:25.726058Z",
"structure_string": "Pr4 Nb20 O56\n1.0\n6.348448 0.000000 0.000000\n0.000000 7.789654 0.000000\n0.000000 0.000000 20.558687\nPr Nb O\n4 20 56\ndirect\n0.953973 0.000000 0.264176 Pr\n0.953973 0.000000 0.735824 Pr\n0.046027 0.500000 0.235824 Pr\n0.046027 0.500000 0.764176 Pr\n0.497161 0.751307 0.500000 Nb\n0.497161 0.248693 0.500000 Nb\n0.502839 0.251307 0.000000 Nb\n0.502839 0.748693 0.000000 Nb\n0.051182 0.751789 0.093411 Nb\n0.051182 0.248211 0.906589 Nb\n0.948818 0.251789 0.406589 Nb\n0.948818 0.748211 0.593411 Nb\n0.948818 0.748211 0.406589 Nb\n0.948818 0.251789 0.593411 Nb\n0.051182 0.248211 0.093411 Nb\n0.051182 0.751789 0.906589 Nb\n0.410744 0.752219 0.327212 Nb\n0.410744 0.247781 0.672788 Nb\n0.589256 0.252219 0.172788 Nb\n0.589256 0.747781 0.827212 Nb\n0.589256 0.747781 0.172788 Nb\n0.589256 0.252219 0.827212 Nb\n0.410744 0.247781 0.327212 Nb\n0.410744 0.752219 0.672788 Nb\n0.328886 0.000000 0.319605 O\n0.328886 0.000000 0.680395 O\n0.671114 0.500000 0.180395 O\n0.671114 0.500000 0.819605 O\n0.335008 0.712343 0.222931 O\n0.335008 0.287657 0.777069 O\n0.664992 0.212343 0.277069 O\n0.664992 0.787657 0.722931 O\n0.664992 0.787657 0.277069 O\n0.664992 0.212343 0.722931 O\n0.335008 0.287657 0.222931 O\n0.335008 0.712343 0.777069 O\n0.610909 0.000000 0.171727 O\n0.610909 0.000000 0.828273 O\n0.389091 0.500000 0.328273 O\n0.389091 0.500000 0.671727 O\n0.910374 0.500000 0.401317 O\n0.910374 0.500000 0.598683 O\n0.089626 0.000000 0.098683 O\n0.234227 0.244005 0.435869 O\n0.089626 0.000000 0.901317 O\n0.499905 0.000000 0.000000 O\n0.765773 0.744005 0.064131 O\n0.765773 0.255995 0.935869 O\n0.925787 0.768955 0.817071 O\n0.925787 0.231045 0.182929 O\n0.074213 0.268955 0.682929 O\n0.074213 0.731045 0.317071 O\n0.074213 0.731045 0.682929 O\n0.074213 0.268955 0.317071 O\n0.925787 0.231045 0.817071 O\n0.925787 0.768955 0.182929 O\n0.158775 0.735714 0.000000 O\n0.158775 0.264286 0.000000 O\n0.841225 0.235714 0.500000 O\n0.841225 0.764286 0.500000 O\n0.609067 0.754766 0.596740 O\n0.609067 0.245234 0.403260 O\n0.390933 0.254766 0.903260 O\n0.390933 0.745234 0.096740 O\n0.390933 0.745234 0.903260 O\n0.390933 0.254766 0.096740 O\n0.609067 0.245234 0.596740 O\n0.609067 0.754766 0.403260 O\n0.504375 0.500000 0.000000 O\n0.495625 0.000000 0.500000 O\n0.086408 0.500000 0.883874 O\n0.086408 0.500000 0.116126 O\n0.913592 0.000000 0.616126 O\n0.913592 0.000000 0.383874 O\n0.765773 0.744005 0.935869 O\n0.765773 0.255995 0.064131 O\n0.234227 0.244005 0.564131 O\n0.234227 0.755995 0.435869 O\n0.234227 0.755995 0.564131 O\n0.500095 0.500000 0.500000 O\n",
"nsites": 80,
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"elements": [
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"Nb",
"O"
],
"chemical_system": "Nb-O-Pr",
"density": 5.418864874800061,
"density_atomic": 0.07868806722955382,
"volume": 1016.6725758636177,
"volume_molar": 7.653181698353107,
"formula_full": "Pr4 Nb20 O56",
"formula_reduced": "PrNb5O14",
"formula_anonymous": "AB5C14",
"energy": -750.2957305799999,
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},
{
"id": "mp-1192723",
"created_at": "2022-09-04T14:41:58.012029Z",
"structure_string": "Cs8 Cu4 Br16\n1.0\n0.000000 -8.216405 0.000000\n-10.426049 0.000000 0.000000\n0.000000 0.000000 -13.128379\nCs Cu Br\n8 4 16\ndirect\n0.750000 0.373595 0.603523 Cs\n0.750000 0.873595 0.896477 Cs\n0.250000 0.626405 0.396477 Cs\n0.250000 0.126405 0.103523 Cs\n0.750000 0.495867 0.169022 Cs\n0.750000 0.995867 0.330978 Cs\n0.250000 0.504133 0.830978 Cs\n0.250000 0.004133 0.669022 Cs\n0.750000 0.268527 0.916818 Cu\n0.750000 0.768527 0.583182 Cu\n0.250000 0.731473 0.083182 Cu\n0.250000 0.231473 0.416818 Cu\n0.750000 0.495929 0.881063 Br\n0.750000 0.995929 0.618937 Br\n0.250000 0.504071 0.118937 Br\n0.250000 0.004071 0.381063 Br\n0.750000 0.156738 0.078434 Br\n0.750000 0.656738 0.421566 Br\n0.250000 0.843262 0.921566 Br\n0.250000 0.343262 0.578434 Br\n0.486080 0.206252 0.857021 Br\n0.013920 0.706252 0.642979 Br\n0.986080 0.793748 0.142979 Br\n0.513920 0.293748 0.357021 Br\n0.513920 0.793748 0.142979 Br\n0.986080 0.293748 0.357021 Br\n0.013920 0.206252 0.857021 Br\n0.486080 0.706252 0.642979 Br\n",
"nsites": 28,
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"elements": [
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"Cu",
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],
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"density": 3.832859921243743,
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"volume": 1124.637875704107,
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"formula_full": "Cs8 Cu4 Br16",
"formula_reduced": "Cs2CuBr4",
"formula_anonymous": "AB2C4",
"energy": -91.36730656,
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"spacegroup": 62
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{
"id": "mp-504336",
"created_at": "2022-09-04T14:41:24.749469Z",
"structure_string": "Cr10 P8 O32\n1.0\n7.988431 -0.006676 -1.268335\n-3.425211 7.627351 -0.221033\n-0.019654 -0.039107 10.392412\nCr P O\n10 8 32\ndirect\n0.000044 0.000064 0.000013 Cr\n0.248624 0.765243 0.058137 Cr\n0.248574 0.765546 0.558031 Cr\n0.751421 0.234448 0.441967 Cr\n0.751372 0.234746 0.941917 Cr\n0.999975 0.000042 0.500042 Cr\n0.415658 0.665217 0.322792 Cr\n0.415614 0.665174 0.822698 Cr\n0.584379 0.334824 0.177283 Cr\n0.584325 0.334844 0.677234 Cr\n0.197921 0.426433 0.070669 P\n0.198072 0.426722 0.570719 P\n0.801941 0.573274 0.429275 P\n0.802088 0.573569 0.929323 P\n0.305573 0.024189 0.320235 P\n0.305691 0.024106 0.820376 P\n0.694324 0.975884 0.179616 P\n0.694411 0.975817 0.679766 P\n0.236729 0.955652 0.172363 O\n0.236670 0.955601 0.672596 O\n0.763337 0.044389 0.327390 O\n0.763281 0.044355 0.827627 O\n0.339866 0.881306 0.400436 O\n0.340041 0.881295 0.900593 O\n0.659955 0.118693 0.099402 O\n0.660121 0.118682 0.599551 O\n0.171303 0.559273 0.168680 O\n0.171481 0.559550 0.668754 O\n0.828529 0.440434 0.331243 O\n0.828691 0.440711 0.831326 O\n0.011513 0.265958 0.024176 O\n0.011784 0.266377 0.524205 O\n0.988221 0.733622 0.475798 O\n0.988493 0.734031 0.975820 O\n0.254950 0.550500 0.459179 O\n0.254799 0.550193 0.959126 O\n0.745199 0.449795 0.040882 O\n0.745050 0.449495 0.540820 O\n0.177533 0.086928 0.375192 O\n0.177683 0.086911 0.875421 O\n0.822327 0.913093 0.124554 O\n0.822436 0.913049 0.624814 O\n0.500291 0.815521 0.168852 O\n0.500242 0.815584 0.668856 O\n0.499758 0.184412 0.331143 O\n0.499725 0.184485 0.831148 O\n0.343532 0.366912 0.130049 O\n0.343647 0.367130 0.630044 O\n0.656346 0.632849 0.369935 O\n0.656455 0.633067 0.869937 O\n",
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"volume": 632.548810097528,
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"formula_full": "Cr10 P8 O32",
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"energy": -424.09141982,
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{
"id": "mp-1215684",
"created_at": "2022-09-04T14:41:58.059248Z",
"structure_string": "Zn3 Cd1 Ga2 Ag2 S8\n1.0\n-0.001274 -0.004150 -6.475976\n0.012107 -6.771367 -0.004447\n-8.004443 0.014198 -0.001686\nZn Cd Ga Ag S\n3 1 2 2 8\ndirect\n0.002834 0.166028 0.750989 Zn\n0.501246 0.827636 0.250942 Zn\n0.502352 0.832740 0.749531 Zn\n0.000559 0.168473 0.248449 Cd\n0.501460 0.324836 0.504930 Ga\n0.002243 0.677694 0.995043 Ga\n0.007104 0.664630 0.502403 Ag\n0.502444 0.338748 0.997251 Ag\n0.856801 0.315903 0.515615 S\n0.360440 0.695321 0.999461 S\n0.401718 0.655194 0.500762 S\n0.897440 0.353839 0.984685 S\n0.395596 0.161604 0.266411 S\n0.368975 0.160072 0.733747 S\n0.865610 0.815302 0.233439 S\n0.870779 0.841981 0.766341 S\n",
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"density": 4.35398033068959,
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"formula_full": "Zn3 Cd1 Ga2 Ag2 S8",
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{
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{
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{
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}