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{
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{
"id": "mp-1186268",
"created_at": "2022-09-04T14:45:26.283623Z",
"structure_string": "Nd6 Cl2\n1.0\n7.284516 0.000000 0.000000\n-3.642258 6.308577 0.000000\n0.000000 0.000000 5.224766\nNd Cl\n6 2\ndirect\n0.172404 0.344808 0.250002 Nd\n0.655192 0.827597 0.250002 Nd\n0.172404 0.827597 0.250002 Nd\n0.827595 0.655191 0.750000 Nd\n0.344808 0.172404 0.750000 Nd\n0.827597 0.172404 0.750000 Nd\n0.333334 0.666668 0.750000 Cl\n0.666666 0.333333 0.250002 Cl\n",
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"formula_full": "Nd6 Cl2",
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{
"id": "mp-1221899",
"created_at": "2022-09-04T14:45:26.285069Z",
"structure_string": "Mn2 Fe1 Sb1 O6\n1.0\n-2.624711 -4.546134 0.000000\n5.249422 0.000000 0.000000\n2.624711 1.515378 4.841456\nMn Fe Sb O\n2 1 1 6\ndirect\n0.863290 0.136710 0.589869 Mn\n0.136066 0.863934 0.408199 Mn\n0.657325 0.342675 0.971974 Fe\n0.343242 0.656758 0.029727 Sb\n0.454635 0.278351 0.229488 O\n0.053204 0.545365 0.229488 O\n0.721649 0.946796 0.229488 O\n0.547928 0.715199 0.770589 O\n0.937861 0.452072 0.770589 O\n0.284801 0.062139 0.770589 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Fe-Mn-O-Sb",
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"volume": 115.53929386162743,
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"formula_full": "Mn2 Fe1 Sb1 O6",
"formula_reduced": "Mn2FeSbO6",
"formula_anonymous": "ABC2D6",
"energy": -79.73412363,
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"updated_at": "2021-11-28T01:36:59.917000Z",
"spacegroup": 146
},
{
"id": "mp-769531",
"created_at": "2022-09-04T14:45:26.286503Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n8.351949 0.000000 0.000000\n-1.996010 -8.230808 0.000000\n-0.297829 0.069758 -8.969937\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.618151 0.617069 0.763352 Na\n0.386239 0.874895 0.759216 Na\n0.107464 0.139920 0.754182 Na\n0.892536 0.860080 0.245818 Na\n0.613761 0.125105 0.240784 Na\n0.381849 0.382931 0.236648 Na\n0.528282 0.267196 0.658111 Mn\n0.018172 0.761477 0.647665 Mn\n0.471718 0.732804 0.341889 Mn\n0.981828 0.238523 0.352335 Mn\n0.733706 0.970995 0.574227 P\n0.230514 0.488676 0.573533 P\n0.769486 0.511324 0.426467 P\n0.266294 0.029005 0.425773 P\n0.994685 0.739906 0.919397 C\n0.488078 0.241666 0.925329 C\n0.511922 0.758334 0.074671 C\n0.005315 0.260094 0.080603 C\n0.530774 0.771380 0.937514 O\n0.023035 0.269136 0.945527 O\n0.603545 0.350679 0.863073 O\n0.108894 0.848936 0.851506 O\n0.899898 0.642754 0.819364 O\n0.393171 0.145018 0.824940 O\n0.871349 0.911166 0.665169 O\n0.351671 0.433911 0.681031 O\n0.668323 0.084650 0.673443 O\n0.171455 0.624496 0.659445 O\n0.590591 0.820301 0.532035 O\n0.694048 0.446322 0.575456 O\n0.194561 0.948639 0.573581 O\n0.084513 0.337582 0.535468 O\n0.915487 0.662418 0.464532 O\n0.805439 0.051361 0.426419 O\n0.305952 0.553678 0.424544 O\n0.409409 0.179699 0.467965 O\n0.828545 0.375504 0.340555 O\n0.648329 0.566089 0.318969 O\n0.331677 0.915350 0.326557 O\n0.128651 0.088834 0.334831 O\n0.606829 0.854982 0.175060 O\n0.100102 0.357246 0.180636 O\n0.891106 0.151064 0.148494 O\n0.396455 0.649321 0.136927 O\n0.976965 0.730864 0.054473 O\n0.469226 0.228620 0.062486 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6326665431119514,
"density_atomic": 0.07459988090547692,
"volume": 616.6229683165996,
"volume_molar": 8.07258763272083,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -345.07955169,
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"band_gap": 0.4902999999999999,
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"updated_at": "2021-11-28T01:37:02.879000Z",
"spacegroup": 2
},
{
"id": "mp-1235353",
"created_at": "2022-09-04T14:45:26.257052Z",
"structure_string": "Li1 Ta2 Te4 Br10 O1\n1.0\n7.899223 -0.313932 -0.513421\n2.365182 8.799193 -0.101344\n-0.075616 1.319430 9.877688\nLi Ta Te Br O\n1 2 4 10 1\ndirect\n0.606690 0.004914 0.582396 Li\n0.477803 0.366851 0.362870 Ta\n0.519878 0.626260 0.631634 Ta\n0.916524 0.826467 0.010438 Te\n0.095325 0.193998 0.002237 Te\n0.188061 0.909705 0.152074 Te\n0.809149 0.118061 0.874141 Te\n0.456582 0.176793 0.188282 Br\n0.621426 0.514229 0.202824 Br\n0.177786 0.524656 0.274607 Br\n0.772530 0.190849 0.460751 Br\n0.673469 0.775024 0.460648 Br\n0.328956 0.209990 0.530184 Br\n0.230855 0.796231 0.546931 Br\n0.827213 0.474313 0.729162 Br\n0.397418 0.487565 0.814757 Br\n0.558448 0.838709 0.798695 Br\n0.500223 0.493953 0.502363 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"Ta",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Li-O-Ta-Te",
"density": 4.059695009236114,
"density_atomic": 0.025973627955745173,
"volume": 693.0106194894709,
"volume_molar": 23.1855972152244,
"formula_full": "Li1 Ta2 Te4 Br10 O1",
"formula_reduced": "LiTa2Te4Br10O",
"formula_anonymous": "ABC2D4E10",
"energy": -81.77023298999998,
"energy_per_atom": -4.542790721666666,
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"updated_at": "2021-11-28T01:37:02.136000Z",
"spacegroup": 1
},
{
"id": "mp-1202969",
"created_at": "2022-09-04T14:45:26.257695Z",
"structure_string": "Tc12 Se16 I4\n1.0\n12.249312 0.000000 0.000000\n0.000000 6.685108 0.000000\n0.000000 4.856679 10.385224\nTc Se I\n12 16 4\ndirect\n0.555200 0.041112 0.338859 Tc\n0.944800 0.041112 0.838859 Tc\n0.444800 0.958888 0.661141 Tc\n0.055200 0.958888 0.161141 Tc\n0.357915 0.964407 0.449945 Tc\n0.142085 0.964407 0.949945 Tc\n0.642085 0.035593 0.550055 Tc\n0.857915 0.035593 0.050055 Tc\n0.522608 0.698120 0.559918 Tc\n0.977392 0.698120 0.059918 Tc\n0.477392 0.301880 0.440082 Tc\n0.022608 0.301880 0.940082 Tc\n0.434012 0.731832 0.343186 Se\n0.065988 0.731832 0.843186 Se\n0.565988 0.268168 0.656814 Se\n0.934012 0.268168 0.156814 Se\n0.338226 0.637608 0.665490 Se\n0.161774 0.637608 0.165490 Se\n0.661774 0.362392 0.334510 Se\n0.838226 0.362392 0.834510 Se\n0.396221 0.296101 0.240451 Se\n0.103779 0.296101 0.740451 Se\n0.603779 0.703899 0.759549 Se\n0.896221 0.703899 0.259549 Se\n0.707102 0.782407 0.455539 Se\n0.792898 0.782407 0.955539 Se\n0.292898 0.217593 0.544461 Se\n0.207102 0.217593 0.044461 Se\n0.134021 0.889440 0.408066 I\n0.365979 0.889440 0.908066 I\n0.865979 0.110560 0.591934 I\n0.634021 0.110560 0.091934 I\n",
"nsites": 32,
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"elements": [
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"I"
],
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"density": 5.754266620062891,
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"volume": 850.4249492166495,
"volume_molar": 16.00430859374536,
"formula_full": "Tc12 Se16 I4",
"formula_reduced": "Tc3Se4I",
"formula_anonymous": "AB3C4",
"energy": -212.6705069,
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"spacegroup": 14
},
{
"id": "mp-1196930",
"created_at": "2022-09-04T14:45:26.310211Z",
"structure_string": "Bi4 Xe4 F28\n1.0\n10.423096 0.000000 0.000000\n0.000000 5.550483 0.000000\n0.000000 0.552931 12.969095\nBi Xe F\n4 4 28\ndirect\n0.016338 0.608954 0.719299 Bi\n0.516338 0.391046 0.780701 Bi\n0.983662 0.391046 0.280701 Bi\n0.483662 0.608954 0.219299 Bi\n0.739467 0.999652 0.527084 Xe\n0.239467 0.000348 0.972916 Xe\n0.260533 0.000348 0.472916 Xe\n0.760533 0.999652 0.027084 Xe\n0.904247 0.792422 0.592894 F\n0.404247 0.207578 0.907106 F\n0.095753 0.207578 0.407106 F\n0.595753 0.792422 0.092894 F\n0.120678 0.918840 0.719304 F\n0.620678 0.081160 0.780696 F\n0.879322 0.081160 0.280696 F\n0.379322 0.918840 0.219304 F\n0.596726 0.194633 0.461904 F\n0.096726 0.805367 0.038096 F\n0.403274 0.805367 0.538096 F\n0.903274 0.194633 0.961904 F\n0.128415 0.499993 0.602255 F\n0.628415 0.500007 0.897745 F\n0.871585 0.500007 0.397745 F\n0.371585 0.499993 0.102255 F\n0.123693 0.454888 0.834450 F\n0.623693 0.545112 0.665550 F\n0.876307 0.545112 0.165550 F\n0.376307 0.454888 0.334450 F\n0.889025 0.752108 0.818049 F\n0.389025 0.247892 0.681951 F\n0.110975 0.247892 0.181951 F\n0.610975 0.752108 0.318049 F\n0.901921 0.319590 0.700004 F\n0.401921 0.680410 0.799996 F\n0.098079 0.680410 0.299996 F\n0.598079 0.319590 0.200004 F\n",
"nsites": 36,
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"elements": [
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"density_atomic": 0.047980560238206654,
"volume": 750.3038693435972,
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"formula_full": "Bi4 Xe4 F28",
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"spacegroup": 14
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{
"id": "mp-1190483",
"created_at": "2022-09-04T14:45:26.335837Z",
"structure_string": "Na2 Yb6 Ge2 S14\n1.0\n4.948618 -8.571258 0.000000\n4.948618 8.571258 0.000000\n0.000000 0.000000 6.023142\nNa Yb Ge S\n2 6 2 14\ndirect\n0.000000 0.000000 0.470665 Na\n0.000000 0.000000 0.970665 Na\n0.774822 0.144038 0.759180 Yb\n0.369216 0.225178 0.759180 Yb\n0.855962 0.630784 0.759180 Yb\n0.225178 0.855962 0.259180 Yb\n0.630784 0.774822 0.259180 Yb\n0.144038 0.369216 0.259180 Yb\n0.666667 0.333333 0.312839 Ge\n0.333333 0.666667 0.812839 Ge\n0.666667 0.333333 0.946968 S\n0.333333 0.666667 0.446968 S\n0.734193 0.836842 0.723606 S\n0.102648 0.265807 0.723606 S\n0.163158 0.897352 0.723606 S\n0.265807 0.163158 0.223606 S\n0.897352 0.734193 0.223606 S\n0.836842 0.102648 0.223606 S\n0.568550 0.471762 0.461750 S\n0.903211 0.431450 0.461750 S\n0.528238 0.096789 0.461750 S\n0.431450 0.528238 0.961750 S\n0.096789 0.568550 0.961750 S\n0.471762 0.903211 0.961750 S\n",
"nsites": 24,
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"S"
],
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"density": 5.454631804029413,
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"volume": 510.9537561222949,
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"formula_full": "Na2 Yb6 Ge2 S14",
"formula_reduced": "NaYb3GeS7",
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"energy": -111.83448412,
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"updated_at": "2021-11-28T01:36:57.624000Z",
"spacegroup": 173
},
{
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]
}