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{
"id": "mp-1246728",
"created_at": "2022-09-04T14:39:14.830397Z",
"structure_string": "Mg4 Pb4 N8\n1.0\n6.168441 0.000000 0.000000\n0.000000 7.098660 0.000000\n0.000000 0.000000 5.730665\nMg Pb N\n4 4 8\ndirect\n0.582932 0.874813 0.002046 Mg\n0.417068 0.125187 0.502046 Mg\n0.917068 0.374813 0.502046 Mg\n0.082932 0.625187 0.002046 Mg\n0.588353 0.375381 0.003337 Pb\n0.411647 0.624619 0.503337 Pb\n0.911647 0.875381 0.503337 Pb\n0.088353 0.124619 0.003337 Pb\n0.588528 0.367488 0.392682 N\n0.411472 0.632512 0.892682 N\n0.911472 0.867488 0.892682 N\n0.088528 0.132512 0.392682 N\n0.574929 0.882792 0.371935 N\n0.425071 0.117208 0.871935 N\n0.925071 0.382792 0.871935 N\n0.074929 0.617208 0.371935 N\n",
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{
"id": "mp-1111712",
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"structure_string": "Rb2 Y1 Au1 Br6\n1.0\n0.000000 5.661098 5.661098\n5.661098 0.000000 5.661098\n5.661098 5.661098 0.000000\nRb Y Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Au\n0.752849 0.247151 0.247151 Br\n0.247151 0.247151 0.752849 Br\n0.247151 0.752849 0.752849 Br\n0.247151 0.752849 0.247151 Br\n0.752849 0.247151 0.752849 Br\n0.752849 0.752849 0.247151 Br\n",
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"density": 4.28450419532507,
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"volume": 362.8540834777594,
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"formula_full": "Rb2 Y1 Au1 Br6",
"formula_reduced": "Rb2YAuBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.95605511,
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"updated_at": "2021-11-28T01:34:32.853000Z",
"spacegroup": 225
},
{
"id": "mp-1095740",
"created_at": "2022-09-04T14:39:14.837147Z",
"structure_string": "Mn1 Nb2 Re1\n1.0\n-4.934000 5.384663 7.657327\n4.934000 -5.384663 7.657327\n4.934000 5.384663 -7.657327\nMn Nb Re\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.271748 0.271748 Nb\n0.000000 0.728252 0.728252 Nb\n0.000000 0.500000 0.500000 Re\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Mn-Nb-Re",
"density": 0.8712427883609889,
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"volume": 813.7572264168085,
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"formula_full": "Mn1 Nb2 Re1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:34.213000Z",
"spacegroup": 71
},
{
"id": "mp-1098090",
"created_at": "2022-09-04T14:39:14.890430Z",
"structure_string": "Cs1 Rb1 Mg14 O15\n1.0\n4.239860 0.000000 0.000000\n0.000000 8.949217 0.000000\n0.000000 0.000000 9.598167\nCs Rb Mg O\n1 1 14 15\ndirect\n0.000000 0.500000 0.883901 Cs\n0.000000 0.000000 0.055052 Rb\n0.000000 0.000000 0.513536 Mg\n0.000000 0.500000 0.473037 Mg\n0.500000 0.749968 0.991066 Mg\n0.500000 0.250032 0.991066 Mg\n0.500000 0.742136 0.499721 Mg\n0.500000 0.257864 0.499721 Mg\n0.500000 0.000000 0.738398 Mg\n0.500000 0.500000 0.702171 Mg\n0.500000 0.000000 0.304513 Mg\n0.500000 0.500000 0.232067 Mg\n0.000000 0.783006 0.747089 Mg\n0.000000 0.216994 0.747089 Mg\n0.000000 0.732717 0.233297 Mg\n0.000000 0.267283 0.233297 Mg\n0.000000 0.000000 0.720267 O\n0.000000 0.000000 0.312542 O\n0.000000 0.500000 0.270070 O\n0.500000 0.726660 0.748652 O\n0.500000 0.273340 0.748652 O\n0.500000 0.755956 0.266941 O\n0.500000 0.244044 0.266941 O\n0.500000 0.000000 0.937254 O\n0.500000 0.500000 0.026742 O\n0.500000 0.000000 0.519301 O\n0.500000 0.500000 0.500541 O\n0.000000 0.735660 0.010980 O\n0.000000 0.264340 0.010980 O\n0.000000 0.727203 0.532557 O\n0.000000 0.272797 0.532557 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
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"Mg",
"O"
],
"chemical_system": "Cs-Mg-O-Rb",
"density": 3.6414317317422635,
"density_atomic": 0.085121023393197,
"volume": 364.18735071831344,
"volume_molar": 7.074798351732809,
"formula_full": "Cs1 Rb1 Mg14 O15",
"formula_reduced": "CsRbMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -174.75385063000002,
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"updated_at": "2021-11-28T01:34:29.122000Z",
"spacegroup": 25
},
{
"id": "mp-631566",
"created_at": "2022-09-04T14:39:14.907147Z",
"structure_string": "Ta1 Au1 Br1\n1.0\n0.000000 3.159221 3.159221\n3.159221 0.000000 3.159221\n3.159221 3.159221 0.000000\nTa Au Br\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Au\n0.750000 0.750000 0.750000 Br\n",
"nsites": 3,
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"elements": [
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"Br"
],
"chemical_system": "Au-Br-Ta",
"density": 12.055143065689377,
"density_atomic": 0.04757198095042752,
"volume": 63.0623308103599,
"volume_molar": 12.659007759789075,
"formula_full": "Ta1 Au1 Br1",
"formula_reduced": "TaAuBr",
"formula_anonymous": "ABC",
"energy": -13.949497140000002,
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"updated_at": "2021-11-28T01:34:34.696000Z",
"spacegroup": 216
},
{
"id": "mp-1113914",
"created_at": "2022-09-04T14:39:14.913547Z",
"structure_string": "Rb2 Tl2 F6\n1.0\n0.000000 4.824493 4.824493\n4.824493 0.000000 4.824493\n4.824493 4.824493 0.000000\nRb Tl F\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.771343 0.228657 0.228657 F\n0.228657 0.228657 0.771343 F\n0.228657 0.771343 0.771343 F\n0.228657 0.771343 0.228657 F\n0.771343 0.228657 0.771343 F\n0.771343 0.771343 0.228657 F\n",
"nsites": 10,
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"elements": [
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"Tl",
"F"
],
"chemical_system": "F-Rb-Tl",
"density": 5.128981512699128,
"density_atomic": 0.04452613128738032,
"volume": 224.58721903005795,
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"formula_full": "Rb2 Tl2 F6",
"formula_reduced": "RbTlF3",
"formula_anonymous": "ABC3",
"energy": -42.97066624,
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"updated_at": "2021-11-28T01:34:26.236000Z",
"spacegroup": 225
},
{
"id": "mp-23697",
"created_at": "2022-09-04T14:39:14.920410Z",
"structure_string": "K3 Al1 H6\n1.0\n-2.926296 2.926296 4.621290\n2.926296 -2.926296 4.621290\n2.926296 2.926296 -4.621290\nK Al H\n3 1 6\ndirect\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Al\n0.000000 0.704168 0.704168 H\n0.704168 0.000000 0.704168 H\n0.295832 0.000000 0.295832 H\n0.000000 0.295832 0.295832 H\n0.209262 0.209262 0.000000 H\n0.790738 0.790738 0.000000 H\n",
"nsites": 10,
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"elements": [
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"Al",
"H"
],
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"density": 1.5769500116821324,
"density_atomic": 0.06317427675964662,
"volume": 158.2922751620265,
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"formula_full": "K3 Al1 H6",
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"formula_anonymous": "AB3C6",
"energy": -30.03161536,
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"spacegroup": 139
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{
"id": "mp-1186561",
"created_at": "2022-09-04T14:39:17.391808Z",
"structure_string": "Pm2 Cd6\n1.0\n3.379365 -5.853233 0.000000\n3.379365 5.853233 0.000000\n0.000000 0.000000 5.052563\nPm Cd\n2 6\ndirect\n0.666667 0.333333 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n0.838709 0.161291 0.750000 Cd\n0.322582 0.161291 0.750000 Cd\n0.838709 0.677418 0.750000 Cd\n0.161291 0.838709 0.250000 Cd\n0.677418 0.838709 0.250000 Cd\n0.161291 0.322582 0.250000 Cd\n",
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"density": 8.012413838707525,
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"volume": 199.8815218043926,
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"formula_full": "Pm2 Cd6",
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{
"id": "mp-766572",
"created_at": "2022-09-04T14:39:14.842553Z",
"structure_string": "Mg6 P4 H32 O32\n1.0\n13.925066 2.341138 0.000000\n-13.925066 2.341138 0.000000\n0.000000 1.981696 9.809410\nMg P H O\n6 4 32 32\ndirect\n0.182985 0.817015 0.750000 Mg\n0.076064 0.923936 0.750000 Mg\n0.627257 0.372743 0.250000 Mg\n0.372743 0.627257 0.750000 Mg\n0.817015 0.182985 0.250000 Mg\n0.923936 0.076064 0.250000 Mg\n0.442244 0.703575 0.062731 P\n0.296425 0.557756 0.437269 P\n0.703575 0.442244 0.562731 P\n0.557756 0.296425 0.937269 P\n0.082921 0.904658 0.125713 H\n0.153614 0.815281 0.129347 H\n0.184719 0.846386 0.370653 H\n0.095342 0.917079 0.374287 H\n0.196016 0.175227 0.349466 H\n0.504400 0.036782 0.207427 H\n0.337112 0.187080 0.450124 H\n0.462078 0.082656 0.436248 H\n0.135604 0.585068 0.375353 H\n0.326694 0.401697 0.376751 H\n0.175227 0.196016 0.849466 H\n0.036782 0.504400 0.707427 H\n0.187080 0.337112 0.950124 H\n0.082656 0.462078 0.936248 H\n0.598303 0.673306 0.123249 H\n0.414932 0.864396 0.124647 H\n0.585068 0.135604 0.875353 H\n0.401697 0.326694 0.876751 H\n0.917344 0.537922 0.063752 H\n0.812920 0.662888 0.049876 H\n0.963218 0.495600 0.292573 H\n0.824773 0.803984 0.150534 H\n0.673306 0.598303 0.623249 H\n0.864396 0.414932 0.624647 H\n0.537922 0.917344 0.563752 H\n0.662888 0.812920 0.549876 H\n0.495600 0.963218 0.792573 H\n0.803984 0.824773 0.650534 H\n0.904658 0.082921 0.625713 H\n0.815281 0.153614 0.629347 H\n0.846386 0.184719 0.870653 H\n0.917079 0.095342 0.874287 H\n0.056393 0.582210 0.651794 O\n0.407785 0.147809 0.092511 O\n0.054626 0.314852 0.351683 O\n0.157283 0.207647 0.352506 O\n0.398845 0.031382 0.346156 O\n0.280330 0.131593 0.356940 O\n0.299660 0.467993 0.090592 O\n0.209814 0.564384 0.090467 O\n0.147809 0.407785 0.592511 O\n0.417790 0.943607 0.848206 O\n0.314852 0.054626 0.851683 O\n0.207647 0.157283 0.852506 O\n0.031382 0.398845 0.846156 O\n0.131593 0.280330 0.856940 O\n0.467993 0.299660 0.590592 O\n0.564384 0.209814 0.590467 O\n0.435616 0.790186 0.409533 O\n0.532007 0.700340 0.409408 O\n0.868407 0.719670 0.143060 O\n0.968618 0.601155 0.153844 O\n0.792353 0.842717 0.147494 O\n0.685148 0.945374 0.148317 O\n0.582210 0.056393 0.151794 O\n0.852191 0.592215 0.407489 O\n0.790186 0.435616 0.909533 O\n0.700340 0.532007 0.909408 O\n0.719670 0.868407 0.643060 O\n0.601155 0.968618 0.653844 O\n0.842717 0.792353 0.647494 O\n0.945374 0.685148 0.648317 O\n0.592215 0.852191 0.907489 O\n0.943607 0.417790 0.348206 O\n",
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"formula_full": "Mg6 P4 H32 O32",
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{
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"structure_string": "Tl2 Mo1 Cl6\n1.0\n0.000000 5.031372 5.031372\n5.031372 0.000000 5.031372\n5.031372 5.031372 0.000000\nTl Mo Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Mo\n0.238003 0.761997 0.238003 Cl\n0.238003 0.761997 0.761997 Cl\n0.761997 0.238003 0.238003 Cl\n0.761997 0.761997 0.238003 Cl\n0.238003 0.238003 0.761997 Cl\n0.761997 0.238003 0.761997 Cl\n",
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{
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"created_at": "2022-09-04T14:39:14.848509Z",
"structure_string": "K8 Pr4 Cl20\n1.0\n8.162279 0.000000 0.000000\n0.000000 8.851082 0.000000\n0.000000 0.000000 13.033690\nK Pr Cl\n8 4 20\ndirect\n0.950542 0.495125 0.827973 K\n0.950542 0.004875 0.827973 K\n0.450542 0.504875 0.672027 K\n0.450542 0.995125 0.672027 K\n0.049458 0.504875 0.172027 K\n0.549458 0.495125 0.327973 K\n0.049458 0.995125 0.172027 K\n0.549458 0.004875 0.327973 K\n0.076220 0.250000 0.494513 Pr\n0.923780 0.750000 0.505487 Pr\n0.423780 0.250000 0.994513 Pr\n0.576220 0.750000 0.005487 Pr\n0.836609 0.042777 0.577671 Cl\n0.663391 0.042777 0.077671 Cl\n0.163391 0.542777 0.422329 Cl\n0.578470 0.750000 0.507817 Cl\n0.421530 0.250000 0.492183 Cl\n0.163391 0.957223 0.422329 Cl\n0.921530 0.750000 0.007817 Cl\n0.336609 0.542777 0.922329 Cl\n0.336609 0.957223 0.922329 Cl\n0.836551 0.750000 0.296412 Cl\n0.163449 0.250000 0.703588 Cl\n0.836609 0.457223 0.577671 Cl\n0.336551 0.250000 0.203588 Cl\n0.873500 0.250000 0.320970 Cl\n0.078470 0.250000 0.992183 Cl\n0.663449 0.750000 0.796412 Cl\n0.626500 0.250000 0.820970 Cl\n0.663391 0.457223 0.077671 Cl\n0.373500 0.750000 0.179030 Cl\n0.126500 0.750000 0.679030 Cl\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-K-Pr",
"density": 2.795978686999472,
"density_atomic": 0.033984023172109495,
"volume": 941.6189436412056,
"volume_molar": 17.720505690280774,
"formula_full": "K8 Pr4 Cl20",
"formula_reduced": "K2PrCl5",
"formula_anonymous": "AB2C5",
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"energy_per_atom": -4.5809107875,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -134.3091452,
"band_gap": 4.815300000000001,
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"total_magnetization": 0.0042777,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.066000Z",
"spacegroup": 62
},
{
"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Y",
"N"
],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
"energy": -240.88505087,
"energy_per_atom": -6.691251413055555,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -235.10905087,
"band_gap": 0.7248999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
}
]
}