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{
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{
"id": "mp-1112196",
"created_at": "2022-09-04T14:48:08.306271Z",
"structure_string": "K2 Hg1 Sb1 Cl6\n1.0\n0.000000 5.520333 5.520333\n5.520333 0.000000 5.520333\n5.520333 5.520333 0.000000\nK Hg Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.761136 0.238864 0.238864 Cl\n0.238864 0.238864 0.761136 Cl\n0.238864 0.761136 0.761136 Cl\n0.238864 0.761136 0.238864 Cl\n0.761136 0.238864 0.761136 Cl\n0.761136 0.761136 0.238864 Cl\n",
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"formula_full": "K2 Hg1 Sb1 Cl6",
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"spacegroup": 225
},
{
"id": "mp-1026612",
"created_at": "2022-09-04T14:48:07.830463Z",
"structure_string": "Rb1 Mg14 Sb1\n1.0\n6.607256 -0.009019 0.000000\n-3.311439 5.735580 0.000000\n0.000000 0.000000 10.616582\nRb Mg Sb\n1 14 1\ndirect\n0.168729 0.334364 0.125000 Rb\n0.166850 0.333425 0.625000 Mg\n0.163512 0.831756 0.625000 Mg\n0.665075 0.325083 0.125000 Mg\n0.668310 0.336973 0.625000 Mg\n0.665075 0.839992 0.125000 Mg\n0.668310 0.831336 0.625000 Mg\n0.339137 0.160492 0.390412 Mg\n0.339137 0.160492 0.859588 Mg\n0.339137 0.678645 0.390412 Mg\n0.339137 0.678645 0.859588 Mg\n0.819088 0.159544 0.392101 Mg\n0.819088 0.159544 0.857899 Mg\n0.829947 0.664974 0.371878 Mg\n0.829947 0.664974 0.878122 Mg\n0.179522 0.839761 0.125000 Sb\n",
"nsites": 16,
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"elements": [
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"Mg",
"Sb"
],
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"density": 2.261469216514298,
"density_atomic": 0.039799643983117125,
"volume": 402.01364632274465,
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"formula_full": "Rb1 Mg14 Sb1",
"formula_reduced": "RbMg14Sb",
"formula_anonymous": "ABC14",
"energy": -26.5858056,
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"updated_at": "2021-11-28T01:38:28.508000Z",
"spacegroup": 38
},
{
"id": "mp-772957",
"created_at": "2022-09-04T14:48:07.832563Z",
"structure_string": "Sr2 V8 O20\n1.0\n6.269251 0.000000 0.000000\n-2.239969 -7.124498 0.000000\n-0.329361 0.096732 -9.055571\nSr V O\n2 8 20\ndirect\n0.817691 0.707230 0.013202 Sr\n0.182309 0.292770 0.986798 Sr\n0.878966 0.464761 0.660718 V\n0.543062 0.880921 0.340001 V\n0.456938 0.119079 0.659999 V\n0.121034 0.535239 0.339282 V\n0.862907 0.971040 0.660342 V\n0.527412 0.387284 0.334878 V\n0.472588 0.612716 0.665122 V\n0.137093 0.028960 0.339658 V\n0.920693 0.996456 0.845209 O\n0.913423 0.460851 0.846205 O\n0.844677 0.466204 0.397103 O\n0.825668 0.952287 0.410829 O\n0.800277 0.692269 0.650314 O\n0.792752 0.205296 0.629087 O\n0.567963 0.865275 0.160840 O\n0.553784 0.417885 0.150835 O\n0.530125 0.377575 0.603878 O\n0.528283 0.888083 0.633780 O\n0.471717 0.111917 0.366220 O\n0.469875 0.622425 0.396122 O\n0.446216 0.582115 0.849165 O\n0.432037 0.134725 0.839160 O\n0.207248 0.794704 0.370913 O\n0.199723 0.307731 0.349686 O\n0.174332 0.047713 0.589171 O\n0.155323 0.533796 0.602897 O\n0.086577 0.539149 0.153795 O\n0.079307 0.003544 0.154791 O\n",
"nsites": 30,
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"elements": [
"Sr",
"V",
"O"
],
"chemical_system": "O-Sr-V",
"density": 3.706257918142176,
"density_atomic": 0.07417123116984554,
"volume": 404.46948940759336,
"volume_molar": 8.119240661126186,
"formula_full": "Sr2 V8 O20",
"formula_reduced": "SrV4O10",
"formula_anonymous": "AB4C10",
"energy": -253.01944793,
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"spacegroup": 2
},
{
"id": "mp-541923",
"created_at": "2022-09-04T14:48:07.835339Z",
"structure_string": "Tl4 Cu20 Se12\n1.0\n12.924359 0.000000 0.000000\n0.000000 12.924359 0.000000\n0.000000 0.000000 3.947788\nTl Cu Se\n4 20 12\ndirect\n0.107245 0.107245 0.000000 Tl\n0.607245 0.392755 0.500000 Tl\n0.392755 0.607245 0.500000 Tl\n0.892755 0.892755 0.000000 Tl\n0.180101 0.819899 0.000000 Cu\n0.319899 0.319899 0.500000 Cu\n0.680101 0.680101 0.500000 Cu\n0.819899 0.180101 0.000000 Cu\n0.420725 0.212771 0.000000 Cu\n0.712771 0.079275 0.500000 Cu\n0.287229 0.920725 0.500000 Cu\n0.579275 0.787229 0.000000 Cu\n0.079275 0.712771 0.500000 Cu\n0.920725 0.287229 0.500000 Cu\n0.212771 0.420725 0.000000 Cu\n0.787229 0.579275 0.000000 Cu\n0.397124 0.014230 0.000000 Cu\n0.514230 0.102876 0.500000 Cu\n0.485770 0.897124 0.500000 Cu\n0.602876 0.985770 0.000000 Cu\n0.102876 0.514230 0.500000 Cu\n0.897124 0.485770 0.500000 Cu\n0.014230 0.397124 0.000000 Cu\n0.985770 0.602876 0.000000 Cu\n0.398868 0.398868 0.000000 Se\n0.898868 0.101132 0.500000 Se\n0.101132 0.898868 0.500000 Se\n0.601132 0.601132 0.000000 Se\n0.175016 0.618244 0.000000 Se\n0.118244 0.324984 0.500000 Se\n0.881756 0.675016 0.500000 Se\n0.824984 0.381756 0.000000 Se\n0.324984 0.118244 0.500000 Se\n0.675016 0.881756 0.500000 Se\n0.618244 0.175016 0.000000 Se\n0.381756 0.824984 0.000000 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tl",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Tl",
"density": 7.644959386014515,
"density_atomic": 0.05459220705726312,
"volume": 659.4347790745794,
"volume_molar": 11.031136282296165,
"formula_full": "Tl4 Cu20 Se12",
"formula_reduced": "TlCu5Se3",
"formula_anonymous": "AB3C5",
"energy": -144.21606584999998,
"energy_per_atom": -4.006001829166666,
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"updated_at": "2021-11-28T01:38:30.829000Z",
"spacegroup": 136
},
{
"id": "mp-680761",
"created_at": "2022-09-04T14:48:07.840017Z",
"structure_string": "Cd36 P24 O96\n1.0\n10.524953 0.000000 0.000000\n0.000000 9.341341 0.000000\n0.000000 5.679758 21.763420\nCd P O\n36 24 96\ndirect\n0.709968 0.880716 0.364755 Cd\n0.294933 0.801550 0.295223 Cd\n0.393972 0.518947 0.584351 Cd\n0.788053 0.509496 0.543316 Cd\n0.205067 0.801550 0.795223 Cd\n0.595663 0.879822 0.560398 Cd\n0.103904 0.787895 0.607232 Cd\n0.211947 0.490504 0.456684 Cd\n0.895878 0.143767 0.577207 Cd\n0.711947 0.509496 0.043316 Cd\n0.290032 0.119284 0.635245 Cd\n0.705067 0.198450 0.704777 Cd\n0.896657 0.802008 0.247470 Cd\n0.603904 0.212105 0.892768 Cd\n0.790032 0.880716 0.864755 Cd\n0.396657 0.197992 0.252530 Cd\n0.103343 0.197992 0.752530 Cd\n0.589976 0.570492 0.217774 Cd\n0.209968 0.119284 0.135245 Cd\n0.288053 0.490504 0.956684 Cd\n0.104122 0.856233 0.422793 Cd\n0.794933 0.198450 0.204777 Cd\n0.089976 0.429508 0.282226 Cd\n0.410024 0.429508 0.782226 Cd\n0.604122 0.143767 0.077207 Cd\n0.395878 0.856233 0.922793 Cd\n0.606028 0.481053 0.415649 Cd\n0.095663 0.120178 0.939602 Cd\n0.603343 0.802008 0.747470 Cd\n0.904337 0.879822 0.060398 Cd\n0.404337 0.120178 0.439602 Cd\n0.893972 0.481053 0.915649 Cd\n0.896096 0.212105 0.392768 Cd\n0.396096 0.787895 0.107232 Cd\n0.910024 0.570492 0.717774 Cd\n0.106028 0.518947 0.084351 Cd\n0.141518 0.470515 0.831156 P\n0.364631 0.781395 0.671060 P\n0.641518 0.529485 0.668844 P\n0.436140 0.758898 0.439873 P\n0.358482 0.470515 0.331156 P\n0.572500 0.928001 0.220391 P\n0.579530 0.571539 0.894663 P\n0.063860 0.758898 0.939873 P\n0.854482 0.872886 0.499162 P\n0.145518 0.127114 0.500838 P\n0.645518 0.872886 0.999162 P\n0.079530 0.428461 0.605337 P\n0.420470 0.428461 0.105337 P\n0.920470 0.571539 0.394663 P\n0.072500 0.071999 0.279609 P\n0.635369 0.218605 0.328940 P\n0.864631 0.218605 0.828940 P\n0.135369 0.781395 0.171060 P\n0.427500 0.071999 0.779609 P\n0.563860 0.241102 0.560127 P\n0.354482 0.127114 0.000838 P\n0.858482 0.529485 0.168844 P\n0.936140 0.241102 0.060127 P\n0.927500 0.928001 0.720391 P\n0.304798 0.693340 0.627786 O\n0.465041 0.622752 0.928597 O\n0.254374 0.875077 0.689222 O\n0.044879 0.958698 0.757853 O\n0.745626 0.124923 0.310778 O\n0.182778 0.140279 0.235697 O\n0.140866 0.040830 0.570664 O\n0.700249 0.632080 0.706783 O\n0.817831 0.497029 0.442227 O\n0.917761 0.322353 0.768877 O\n0.534959 0.377248 0.071403 O\n0.299751 0.367920 0.293217 O\n0.173604 0.825604 0.895605 O\n0.455121 0.958698 0.257853 O\n0.417761 0.677647 0.731123 O\n0.317222 0.140279 0.735697 O\n0.009403 0.182375 0.481902 O\n0.244549 0.252878 0.494196 O\n0.035494 0.545244 0.639519 O\n0.861762 0.709677 0.349238 O\n0.359134 0.040830 0.070664 O\n0.682169 0.497029 0.942227 O\n0.030816 0.892489 0.139593 O\n0.969184 0.107511 0.860407 O\n0.640866 0.959170 0.929336 O\n0.509403 0.817625 0.018098 O\n0.138238 0.290323 0.650762 O\n0.949879 0.411094 0.206450 O\n0.530816 0.107511 0.360407 O\n0.541063 0.821188 0.179126 O\n0.923697 0.623857 0.109579 O\n0.199658 0.028708 0.459455 O\n0.958937 0.821188 0.679126 O\n0.050121 0.588906 0.793550 O\n0.423697 0.376143 0.390421 O\n0.576303 0.623857 0.609579 O\n0.300342 0.028708 0.959455 O\n0.582239 0.322353 0.268877 O\n0.673604 0.174396 0.604395 O\n0.464506 0.545244 0.139519 O\n0.613856 0.082290 0.179474 O\n0.889918 0.392473 0.018615 O\n0.610082 0.392473 0.518615 O\n0.800342 0.971292 0.540545 O\n0.638238 0.709677 0.849238 O\n0.182169 0.502971 0.557773 O\n0.974225 0.130375 0.022041 O\n0.965041 0.377248 0.571403 O\n0.389918 0.607527 0.481385 O\n0.474225 0.869625 0.477959 O\n0.243107 0.555802 0.350369 O\n0.964506 0.454756 0.360481 O\n0.449879 0.588906 0.293550 O\n0.525775 0.130375 0.522041 O\n0.744549 0.747122 0.005804 O\n0.535494 0.454756 0.860481 O\n0.326396 0.825604 0.395605 O\n0.386144 0.917710 0.820526 O\n0.756893 0.444198 0.649631 O\n0.200249 0.367920 0.793217 O\n0.699658 0.971292 0.040545 O\n0.799751 0.632080 0.206783 O\n0.055398 0.277149 0.096126 O\n0.859134 0.959170 0.429336 O\n0.444602 0.277149 0.596126 O\n0.682778 0.859721 0.264303 O\n0.990597 0.817625 0.518098 O\n0.544879 0.041302 0.742147 O\n0.555398 0.722851 0.403874 O\n0.110082 0.607527 0.981385 O\n0.256893 0.555802 0.850369 O\n0.955121 0.041302 0.242147 O\n0.944602 0.722851 0.903874 O\n0.550121 0.411094 0.706450 O\n0.490597 0.182375 0.981902 O\n0.695202 0.306660 0.372214 O\n0.469184 0.892489 0.639593 O\n0.804798 0.306660 0.872214 O\n0.754374 0.124923 0.810778 O\n0.743107 0.444198 0.149631 O\n0.886144 0.082290 0.679474 O\n0.361762 0.290323 0.150762 O\n0.034959 0.622752 0.428597 O\n0.082239 0.677647 0.231123 O\n0.255451 0.252878 0.994196 O\n0.113856 0.917710 0.320526 O\n0.076303 0.376143 0.890421 O\n0.041063 0.178812 0.320874 O\n0.195202 0.693340 0.127786 O\n0.317831 0.502971 0.057773 O\n0.025775 0.869625 0.977959 O\n0.245626 0.875077 0.189222 O\n0.826396 0.174396 0.104395 O\n0.458937 0.178812 0.820874 O\n0.817222 0.859721 0.764303 O\n0.755451 0.747122 0.505804 O\n",
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"volume": 2139.717972346171,
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"formula_full": "Cd36 P24 O96",
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"energy": -989.49604205,
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"spacegroup": 14
},
{
"id": "mp-600238",
"created_at": "2022-09-04T14:48:07.843429Z",
"structure_string": "Nb2 H24 C8 N2 O26\n1.0\n13.643404 0.000000 0.000000\n0.000000 6.972844 0.000000\n0.000000 3.078877 8.329472\nNb H C N O\n2 24 8 2 26\ndirect\n0.250000 0.327629 0.829420 Nb\n0.750000 0.672371 0.170580 Nb\n0.250000 0.925987 0.940625 H\n0.193503 0.800865 0.615467 H\n0.077623 0.611931 0.597199 H\n0.277573 0.587740 0.176666 H\n0.750000 0.074013 0.059375 H\n0.874950 0.373187 0.630226 H\n0.423057 0.340668 0.936594 H\n0.125050 0.626813 0.369774 H\n0.922377 0.388069 0.402801 H\n0.722427 0.412260 0.823334 H\n0.222427 0.587740 0.176666 H\n0.250000 0.539019 0.591235 H\n0.806497 0.199135 0.384533 H\n0.923057 0.659332 0.063406 H\n0.693503 0.199135 0.384533 H\n0.577623 0.388069 0.402801 H\n0.374950 0.626813 0.369774 H\n0.777573 0.412260 0.823334 H\n0.076943 0.340668 0.936594 H\n0.576943 0.659332 0.063406 H\n0.306497 0.800865 0.615467 H\n0.750000 0.460981 0.408765 H\n0.625050 0.373187 0.630226 H\n0.422377 0.611931 0.597199 H\n0.444096 0.697522 0.308767 C\n0.555904 0.302478 0.691233 C\n0.491075 0.211862 0.588974 C\n0.008925 0.211862 0.588974 C\n0.991075 0.788138 0.411026 C\n0.508925 0.788138 0.411026 C\n0.055904 0.697522 0.308767 C\n0.944096 0.302478 0.691233 C\n0.750000 0.028484 0.650652 N\n0.250000 0.971516 0.349348 N\n0.334807 0.504800 0.640133 O\n0.569082 0.921499 0.350165 O\n0.430918 0.078501 0.649835 O\n0.511069 0.292979 0.433792 O\n0.536011 0.299008 0.826013 O\n0.011069 0.707021 0.566208 O\n0.750000 0.950189 0.154976 O\n0.250000 0.049811 0.845024 O\n0.069082 0.078501 0.649835 O\n0.834807 0.495200 0.359867 O\n0.854245 0.657524 0.030658 O\n0.036011 0.700992 0.173987 O\n0.463989 0.700992 0.173987 O\n0.645755 0.657524 0.030658 O\n0.750000 0.103564 0.411530 O\n0.665193 0.495200 0.359867 O\n0.354245 0.342476 0.969342 O\n0.750000 0.855618 0.705768 O\n0.488931 0.707021 0.566208 O\n0.145755 0.342476 0.969342 O\n0.963989 0.299008 0.826013 O\n0.165193 0.504800 0.640133 O\n0.988931 0.292979 0.433792 O\n0.930918 0.921499 0.350165 O\n0.250000 0.144382 0.294232 O\n0.250000 0.896436 0.588470 O\n",
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"spacegroup": 11
},
{
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