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{
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"results": [
{
"id": "mp-779104",
"created_at": "2022-09-04T14:40:40.212316Z",
"structure_string": "Rb16 Pb4 O16\n1.0\n19.663109 0.000000 0.000000\n0.000000 6.998800 0.000000\n0.000000 2.725427 6.464090\nRb Pb O\n16 4 16\ndirect\n0.809993 0.318845 0.193205 Rb\n0.015585 0.245083 0.219447 Rb\n0.215660 0.178242 0.301739 Rb\n0.418400 0.212472 0.359157 Rb\n0.690007 0.818845 0.193205 Rb\n0.484415 0.745083 0.219447 Rb\n0.284340 0.678242 0.301739 Rb\n0.081600 0.712472 0.359157 Rb\n0.918400 0.287528 0.640843 Rb\n0.715660 0.321758 0.698261 Rb\n0.515585 0.254917 0.780553 Rb\n0.309993 0.181155 0.806795 Rb\n0.581600 0.787528 0.640843 Rb\n0.784340 0.821758 0.698261 Rb\n0.984415 0.754917 0.780553 Rb\n0.190007 0.681155 0.806795 Rb\n0.623147 0.309552 0.247453 Pb\n0.876853 0.809552 0.247453 Pb\n0.123147 0.190448 0.752547 Pb\n0.376853 0.690448 0.752547 Pb\n0.330731 0.486247 0.030398 O\n0.546639 0.115979 0.207185 O\n0.906235 0.989722 0.417531 O\n0.169269 0.986247 0.030398 O\n0.953361 0.615979 0.207185 O\n0.694605 0.091933 0.439262 O\n0.593765 0.489722 0.417531 O\n0.805395 0.591933 0.439262 O\n0.194605 0.408067 0.560738 O\n0.406235 0.510278 0.582469 O\n0.305395 0.908067 0.560738 O\n0.046639 0.384021 0.792815 O\n0.830731 0.013753 0.969602 O\n0.093765 0.010278 0.582469 O\n0.453361 0.884021 0.792815 O\n0.669269 0.513753 0.969602 O\n",
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"updated_at": "2021-11-28T01:35:06.397000Z",
"spacegroup": 14
},
{
"id": "mp-1212545",
"created_at": "2022-09-04T14:40:40.212080Z",
"structure_string": "Na12 P4 H12 S8 N12 O32\n1.0\n9.937889 0.000000 0.000000\n0.000000 7.814865 0.000000\n0.000000 7.725836 13.533767\nNa P H S N O\n12 4 12 8 12 32\ndirect\n0.568253 0.724479 0.605185 Na\n0.431747 0.275521 0.394815 Na\n0.068253 0.275521 0.894815 Na\n0.931747 0.724479 0.105185 Na\n0.467767 0.261800 0.614189 Na\n0.532233 0.738200 0.385811 Na\n0.967767 0.738200 0.885811 Na\n0.032233 0.261800 0.114189 Na\n0.449652 0.287716 0.841737 Na\n0.550348 0.712284 0.158263 Na\n0.949652 0.712284 0.658263 Na\n0.050348 0.287716 0.341737 Na\n0.286279 0.543799 0.958353 P\n0.713721 0.456201 0.041647 P\n0.786279 0.456201 0.541647 P\n0.213721 0.543799 0.458353 P\n0.591139 0.011466 0.813255 H\n0.408861 0.988534 0.186745 H\n0.091139 0.988534 0.686745 H\n0.908861 0.011466 0.313255 H\n0.060451 0.447605 0.586905 H\n0.939549 0.552395 0.413095 H\n0.560451 0.552395 0.913095 H\n0.439549 0.447605 0.086905 H\n0.435399 0.945963 0.826807 H\n0.564601 0.054037 0.173193 H\n0.935399 0.054037 0.673193 H\n0.064601 0.945963 0.326807 H\n0.231956 0.883058 0.969347 S\n0.768044 0.116942 0.030653 S\n0.731956 0.116942 0.530653 S\n0.268044 0.883058 0.469347 S\n0.226123 0.537871 0.648072 S\n0.773877 0.462129 0.351928 S\n0.726123 0.462129 0.851928 S\n0.273877 0.537871 0.148072 S\n0.298382 0.786502 0.912814 N\n0.701618 0.213498 0.087186 N\n0.798382 0.213498 0.587186 N\n0.201618 0.786502 0.412814 N\n0.166538 0.441435 0.582985 N\n0.833462 0.558565 0.417015 N\n0.666538 0.558565 0.917015 N\n0.333462 0.441435 0.082985 N\n0.204883 0.773509 0.583331 N\n0.795117 0.226491 0.416669 N\n0.704883 0.226491 0.916669 N\n0.295117 0.773509 0.083331 N\n0.367578 0.479594 0.670326 O\n0.632422 0.520406 0.329674 O\n0.867578 0.520406 0.829674 O\n0.132422 0.479594 0.170326 O\n0.499626 0.053693 0.786104 O\n0.500374 0.946307 0.213896 O\n0.999626 0.946307 0.713896 O\n0.000374 0.053693 0.286104 O\n0.277103 0.965902 0.652874 O\n0.722897 0.034098 0.347126 O\n0.777103 0.034098 0.847126 O\n0.222897 0.965902 0.152874 O\n0.143152 0.477269 0.957981 O\n0.856848 0.522731 0.042019 O\n0.643152 0.522731 0.542019 O\n0.356848 0.477269 0.457981 O\n0.273905 0.088093 0.926314 O\n0.726095 0.911907 0.073686 O\n0.773905 0.911907 0.573686 O\n0.226095 0.088093 0.426314 O\n0.395644 0.481473 0.912886 O\n0.604356 0.518527 0.087114 O\n0.895644 0.518527 0.587114 O\n0.104356 0.481473 0.412886 O\n0.083541 0.867159 0.974037 O\n0.916459 0.132841 0.025963 O\n0.583541 0.132841 0.525963 O\n0.416459 0.867159 0.474037 O\n0.138612 0.471585 0.733718 O\n0.861388 0.528415 0.266282 O\n0.638612 0.528415 0.766282 O\n0.361388 0.471585 0.233718 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
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"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-Na-O-P-S",
"density": 2.1303415038039075,
"density_atomic": 0.07611244442569523,
"volume": 1051.0764777512827,
"volume_molar": 7.912163123179042,
"formula_full": "Na12 P4 H12 S8 N12 O32",
"formula_reduced": "Na3PH3S2N3O8",
"formula_anonymous": "AB2C3D3E3F8",
"energy": -475.89192045,
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"updated_at": "2021-11-28T01:35:04.328000Z",
"spacegroup": 14
},
{
"id": "mp-862913",
"created_at": "2022-09-04T14:40:40.231347Z",
"structure_string": "Pm1 Hg1 Rh2\n1.0\n0.000000 3.380895 3.380895\n3.380895 0.000000 3.380895\n3.380895 3.380895 0.000000\nPm Hg Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Hg\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 4,
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"elements": [
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"Hg",
"Rh"
],
"chemical_system": "Hg-Pm-Rh",
"density": 11.846542088656129,
"density_atomic": 0.0517529304457596,
"volume": 77.29030927422086,
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"formula_full": "Pm1 Hg1 Rh2",
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"formula_anonymous": "ABC2",
"energy": -21.39251214,
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"updated_at": "2021-11-28T01:35:05.486000Z",
"spacegroup": 225
},
{
"id": "mp-1245398",
"created_at": "2022-09-04T14:40:40.267773Z",
"structure_string": "Mn16 Ga16 N32\n1.0\n5.289544 0.000000 0.000000\n0.000000 10.834951 0.000000\n0.000000 0.000000 13.128586\nMn Ga N\n16 16 32\ndirect\n0.650844 0.953813 0.440233 Mn\n0.150844 0.546187 0.559767 Mn\n0.349156 0.453813 0.059767 Mn\n0.849156 0.046187 0.940233 Mn\n0.349156 0.046187 0.559767 Mn\n0.849156 0.453813 0.440233 Mn\n0.650844 0.546187 0.940233 Mn\n0.150844 0.953813 0.059767 Mn\n0.810961 0.299634 0.306896 Mn\n0.310961 0.200366 0.693104 Mn\n0.189039 0.799634 0.193104 Mn\n0.689039 0.700366 0.806896 Mn\n0.189039 0.700366 0.693104 Mn\n0.689039 0.799634 0.306896 Mn\n0.810961 0.200366 0.806896 Mn\n0.310961 0.299634 0.193104 Mn\n0.622428 0.043873 0.184741 Ga\n0.122428 0.456127 0.815259 Ga\n0.377572 0.543873 0.315259 Ga\n0.877572 0.956127 0.684741 Ga\n0.377572 0.956127 0.815259 Ga\n0.877572 0.543873 0.184741 Ga\n0.622428 0.456127 0.684741 Ga\n0.122428 0.043873 0.315259 Ga\n0.813074 0.292731 0.063315 Ga\n0.313074 0.207269 0.936685 Ga\n0.186926 0.792731 0.436685 Ga\n0.686926 0.707269 0.563315 Ga\n0.186926 0.707269 0.936685 Ga\n0.686926 0.792731 0.063315 Ga\n0.813074 0.207269 0.563315 Ga\n0.313074 0.292731 0.436685 Ga\n0.720146 0.476301 0.307240 N\n0.220146 0.023699 0.692760 N\n0.279854 0.976301 0.192760 N\n0.779854 0.523699 0.807240 N\n0.279854 0.523699 0.692760 N\n0.779854 0.976301 0.307240 N\n0.720146 0.023699 0.807240 N\n0.220146 0.476301 0.192760 N\n0.683309 0.294292 0.444557 N\n0.183309 0.205708 0.555443 N\n0.316691 0.794292 0.055443 N\n0.816691 0.705708 0.944557 N\n0.316691 0.705708 0.555443 N\n0.816691 0.794292 0.444557 N\n0.683309 0.205708 0.944557 N\n0.183309 0.294292 0.055443 N\n0.706865 0.468826 0.067799 N\n0.206865 0.031174 0.932201 N\n0.293135 0.968826 0.432201 N\n0.793135 0.531174 0.567799 N\n0.293135 0.531174 0.932201 N\n0.793135 0.968826 0.067799 N\n0.706865 0.031174 0.567799 N\n0.206865 0.468826 0.432201 N\n0.647362 0.222500 0.184585 N\n0.147362 0.277500 0.815415 N\n0.352638 0.722500 0.315415 N\n0.852638 0.777500 0.684585 N\n0.352638 0.777500 0.815415 N\n0.852638 0.722500 0.184585 N\n0.647362 0.277500 0.684585 N\n0.147362 0.222500 0.315415 N\n",
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"formula_full": "Mn16 Ga16 N32",
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"spacegroup": 61
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{
"id": "mp-1519349",
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"structure_string": "K1 Ba1 Ce1 Bi1 O6\n1.0\n0.000000 -4.363983 -4.363983\n4.363983 0.000000 -4.363983\n4.363983 -4.363983 0.000000\nK Ba Ce Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ce\n0.000000 -0.000000 -0.000000 Bi\n0.754664 0.245336 0.245336 O\n0.245336 0.754664 0.754664 O\n0.754664 0.245336 0.754664 O\n0.245336 0.754664 0.245336 O\n0.754664 0.754664 0.245336 O\n0.245336 0.245336 0.754664 O\n",
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"density": 6.209029628658419,
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"formula_full": "K1 Ba1 Ce1 Bi1 O6",
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{
"id": "mp-1187180",
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"structure_string": "Pa3 H1\n1.0\n4.285466 0.000000 0.000000\n0.000000 4.285466 0.000000\n0.000000 0.000000 4.285466\nPa H\n3 1\ndirect\n0.000000 0.500000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n0.500000 0.000000 0.500000 Pa\n0.000000 0.000000 0.000000 H\n",
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"spacegroup": 221
},
{
"id": "mp-1215380",
"created_at": "2022-09-04T14:40:40.145465Z",
"structure_string": "Zr6 Al7 Cu16 H3\n1.0\n-4.231955 4.247652 6.035061\n4.231955 -4.247652 6.035061\n4.231955 4.247652 -6.035061\nZr Al Cu H\n6 7 16 3\ndirect\n0.797257 0.203578 0.999368 Zr\n0.797257 0.797889 0.593679 Zr\n0.787822 0.787822 0.000000 Zr\n0.204210 0.797889 0.000632 Zr\n0.204210 0.203578 0.406321 Zr\n0.206805 0.206805 0.000000 Zr\n0.498309 0.496789 0.497030 Al\n0.498309 0.001280 0.001520 Al\n0.500301 0.000301 0.500000 Al\n0.999759 0.001280 0.502970 Al\n0.999759 0.496789 0.998480 Al\n0.998621 0.498621 0.500000 Al\n0.500146 0.500146 0.000000 Al\n0.470288 0.822400 0.647888 Cu\n0.174513 0.822400 0.352112 Cu\n0.168706 0.827497 0.658791 Cu\n0.168706 0.509914 0.341209 Cu\n0.514020 0.170547 0.343473 Cu\n0.827074 0.170547 0.656527 Cu\n0.829272 0.169020 0.339748 Cu\n0.829272 0.489525 0.660252 Cu\n0.858718 0.619318 0.239400 Cu\n0.379918 0.619318 0.760600 Cu\n0.380956 0.619985 0.239029 Cu\n0.380956 0.141928 0.760971 Cu\n0.142057 0.380728 0.761329 Cu\n0.619399 0.380728 0.238671 Cu\n0.618626 0.378985 0.760359 Cu\n0.618626 0.858266 0.239641 Cu\n0.030212 0.030212 0.000000 H\n0.727704 0.907858 0.819847 H\n0.088011 0.907858 0.180153 H\n",
"nsites": 32,
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"formula_full": "Zr6 Al7 Cu16 H3",
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},
{
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{
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"formula_full": "Cs2 Pr1 Ag1 Cl6",
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{
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{
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"structure_string": "Ba1 Sr11 Al4 O16 F4\n1.0\n6.878531 0.000000 0.000000\n0.000000 6.878531 0.000000\n0.000000 0.000000 11.292613\nBa Sr Al O F\n1 11 4 16 4\ndirect\n0.500000 0.500000 0.000000 Ba\n0.669525 0.168009 0.749225 Sr\n0.168009 0.669525 0.250775 Sr\n0.831991 0.330475 0.250775 Sr\n0.330475 0.831991 0.749225 Sr\n0.831991 0.669525 0.749225 Sr\n0.330475 0.168009 0.250775 Sr\n0.669525 0.831991 0.250775 Sr\n0.168009 0.330475 0.749225 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.644317 0.137347 0.102915 O\n0.141609 0.642116 0.601695 O\n0.355683 0.862653 0.102915 O\n0.858391 0.357884 0.601695 O\n0.862653 0.644317 0.102915 O\n0.357884 0.141609 0.601695 O\n0.137347 0.355683 0.102915 O\n0.642116 0.858391 0.601695 O\n0.862653 0.355683 0.897085 O\n0.357884 0.858391 0.398305 O\n0.137347 0.644317 0.897085 O\n0.642116 0.141609 0.398305 O\n0.644317 0.862653 0.897085 O\n0.141609 0.357884 0.398305 O\n0.355683 0.137347 0.897085 O\n0.858391 0.642116 0.398305 O\n0.500000 0.500000 0.254387 F\n0.000000 0.000000 0.749407 F\n0.000000 0.000000 0.250593 F\n0.500000 0.500000 0.745613 F\n",
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}