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{
"id": "mp-1173642",
"created_at": "2022-09-04T14:41:52.713384Z",
"structure_string": "Na6 Mn6 Fe6 P12 O48\n1.0\n9.994544 0.000000 0.000000\n1.480406 9.975125 0.000000\n3.485356 2.666727 11.987773\nNa Mn Fe P O\n6 6 6 12 48\ndirect\n0.826767 0.804229 0.587665 Na\n0.500000 0.500000 0.500000 Na\n0.173233 0.195771 0.412335 Na\n0.703024 0.730129 0.262334 Na\n0.000000 0.000000 0.000000 Na\n0.296976 0.269871 0.737666 Na\n0.142411 0.909239 0.674191 Mn\n0.661797 0.118187 0.542593 Mn\n0.338203 0.881813 0.457407 Mn\n0.857589 0.090761 0.325809 Mn\n0.224273 0.402459 0.156683 Mn\n0.775727 0.597541 0.843317 Mn\n0.187838 0.514834 0.401670 Fe\n0.812162 0.485166 0.598330 Fe\n0.704279 0.366686 0.062739 Fe\n0.625635 0.034570 0.884315 Fe\n0.374365 0.965430 0.115685 Fe\n0.295721 0.633314 0.937261 Fe\n0.643120 0.318935 0.719666 P\n0.136629 0.650256 0.599975 P\n0.545320 0.029384 0.330864 P\n0.454680 0.970616 0.669136 P\n0.863371 0.349744 0.400025 P\n0.162543 0.777723 0.140698 P\n0.356880 0.681065 0.280334 P\n0.506178 0.203162 0.111800 P\n0.110967 0.501552 0.831854 P\n0.889033 0.498448 0.168146 P\n0.493822 0.796838 0.888200 P\n0.837457 0.222277 0.859302 P\n0.673081 0.167257 0.703891 O\n0.167644 0.971891 0.524359 O\n0.932310 0.376980 0.485931 O\n0.145869 0.513585 0.693206 O\n0.393209 0.071370 0.389748 O\n0.196632 0.618390 0.834450 O\n0.496745 0.381224 0.724354 O\n0.439136 0.126982 0.625425 O\n0.175709 0.412577 0.304736 O\n0.307451 0.428355 0.474713 O\n0.287073 0.695381 0.544070 O\n0.646688 0.115483 0.350692 O\n0.353312 0.884517 0.649308 O\n0.712927 0.304619 0.455930 O\n0.316203 0.694640 0.161983 O\n0.692549 0.571645 0.525287 O\n0.824291 0.587423 0.695264 O\n0.560864 0.873018 0.374575 O\n0.503255 0.618776 0.275646 O\n0.657557 0.531860 0.984358 O\n0.803368 0.381610 0.165550 O\n0.606791 0.928630 0.610252 O\n0.854131 0.486415 0.306794 O\n0.503063 0.876332 0.978027 O\n0.067690 0.623020 0.514069 O\n0.558737 0.055969 0.199175 O\n0.955625 0.543523 0.874857 O\n0.885005 0.012700 0.220275 O\n0.832356 0.028109 0.475641 O\n0.049311 0.725950 0.239053 O\n0.838971 0.641955 0.122576 O\n0.646095 0.768607 0.821215 O\n0.814375 0.066665 0.885612 O\n0.326919 0.832743 0.296109 O\n0.835344 0.252583 0.973262 O\n0.046486 0.760979 0.662487 O\n0.953514 0.239021 0.337513 O\n0.164656 0.747417 0.026738 O\n0.185625 0.933335 0.114388 O\n0.353905 0.231393 0.178785 O\n0.161029 0.358045 0.877424 O\n0.950689 0.274050 0.760947 O\n0.114995 0.987300 0.779725 O\n0.044375 0.456477 0.125143 O\n0.441263 0.944031 0.800825 O\n0.496937 0.123668 0.021973 O\n0.342443 0.468140 0.015642 O\n0.683797 0.305360 0.838017 O\n",
"nsites": 78,
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"elements": [
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],
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"density": 2.6986344016034205,
"density_atomic": 0.06526416128697382,
"volume": 1195.1429155279461,
"volume_molar": 9.227331879007798,
"formula_full": "Na6 Mn6 Fe6 P12 O48",
"formula_reduced": "NaMnFe(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -576.56058409,
"energy_per_atom": -7.391802360128206,
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"spacegroup": 2
},
{
"id": "mp-1213655",
"created_at": "2022-09-04T14:41:53.312247Z",
"structure_string": "Ga8 O40\n1.0\n-2.379650 -4.121675 0.000000\n-2.379650 4.121675 0.000000\n0.000000 0.000000 -32.592311\nGa O\n8 40\ndirect\n0.666667 0.333333 0.656142 Ga\n0.666667 0.333333 0.156142 Ga\n0.000000 0.000000 0.751283 Ga\n0.000000 0.000000 0.251283 Ga\n0.666667 0.333333 0.861588 Ga\n0.666667 0.333333 0.361588 Ga\n0.000000 0.000000 0.998557 Ga\n0.000000 0.000000 0.498557 Ga\n0.333333 0.666667 0.641666 O\n0.333333 0.666667 0.141666 O\n0.333333 0.666667 0.884654 O\n0.333333 0.666667 0.384654 O\n0.333333 0.666667 0.957121 O\n0.333333 0.666667 0.457121 O\n0.075457 0.362859 0.786566 O\n0.287402 0.924543 0.786566 O\n0.287402 0.362859 0.286566 O\n0.637141 0.712598 0.786566 O\n0.637141 0.924543 0.286566 O\n0.075457 0.712598 0.286566 O\n0.000000 0.000000 0.697194 O\n0.000000 0.000000 0.197194 O\n0.666667 0.333333 0.007006 O\n0.666667 0.333333 0.507006 O\n0.661816 0.948895 0.869414 O\n0.287079 0.338184 0.869414 O\n0.287079 0.948895 0.369414 O\n0.051105 0.712921 0.869414 O\n0.051105 0.338184 0.369414 O\n0.661816 0.712921 0.369414 O\n0.035552 0.409031 0.624052 O\n0.373480 0.964448 0.624052 O\n0.373480 0.409031 0.124052 O\n0.590969 0.626520 0.624052 O\n0.590969 0.964448 0.124052 O\n0.035552 0.626520 0.124052 O\n0.000000 0.000000 0.943107 O\n0.000000 0.000000 0.443107 O\n0.333333 0.666667 0.769490 O\n0.333333 0.666667 0.269490 O\n0.946584 0.330867 0.524773 O\n0.384283 0.053416 0.524773 O\n0.384283 0.330867 0.024773 O\n0.669133 0.615717 0.524773 O\n0.669133 0.053416 0.024773 O\n0.946584 0.615717 0.024773 O\n0.666667 0.333333 0.711476 O\n0.666667 0.333333 0.211476 O\n",
"nsites": 48,
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"elements": [
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"chemical_system": "Ga-O",
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"density_atomic": 0.07507740556301909,
"volume": 639.3401535393944,
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"formula_full": "Ga8 O40",
"formula_reduced": "GaO5",
"formula_anonymous": "AB5",
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"spacegroup": 158
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{
"id": "mp-865409",
"created_at": "2022-09-04T14:41:53.322745Z",
"structure_string": "U1 Tc2 Sn1\n1.0\n0.000000 3.328114 3.328114\n3.328114 0.000000 3.328114\n3.328114 3.328114 0.000000\nU Tc Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 U\n0.750000 0.750000 0.750000 Tc\n0.250000 0.250000 0.250000 Tc\n0.500000 0.500000 0.500000 Sn\n",
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"density": 12.449289246972373,
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"volume": 73.72666306296307,
"volume_molar": 11.099808568256408,
"formula_full": "U1 Tc2 Sn1",
"formula_reduced": "UTc2Sn",
"formula_anonymous": "ABC2",
"energy": -36.33967844,
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{
"id": "mp-28449",
"created_at": "2022-09-04T14:41:53.520894Z",
"structure_string": "Cs4 Tb4 F20\n1.0\n4.257255 -7.345593 0.000000\n4.257255 7.345593 0.000000\n0.000000 0.000000 8.518914\nCs Tb F\n4 4 20\ndirect\n0.703717 0.296283 0.500000 Cs\n0.203717 0.796283 0.000000 Cs\n0.296283 0.703717 0.500000 Cs\n0.796283 0.203717 0.000000 Cs\n0.339985 0.339985 0.840270 Tb\n0.660015 0.660015 0.159730 Tb\n0.160015 0.160015 0.340270 Tb\n0.839985 0.839985 0.659730 Tb\n0.291639 0.291639 0.573575 F\n0.708361 0.708361 0.426425 F\n0.208361 0.208361 0.073575 F\n0.791639 0.791639 0.926425 F\n0.073072 0.073072 0.791776 F\n0.926928 0.926928 0.208224 F\n0.426928 0.426928 0.291776 F\n0.573072 0.573072 0.708224 F\n0.592691 0.407309 0.000000 F\n0.092691 0.907309 0.500000 F\n0.407309 0.592691 0.000000 F\n0.907309 0.092691 0.500000 F\n0.442506 0.145560 0.797903 F\n0.854440 0.557494 0.202097 F\n0.354440 0.057494 0.297903 F\n0.942506 0.645560 0.702097 F\n0.557494 0.854440 0.202097 F\n0.145560 0.442506 0.797903 F\n0.645560 0.942506 0.702097 F\n0.057494 0.354440 0.297903 F\n",
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"density": 4.822257727339545,
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"volume": 532.8080225439345,
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"formula_full": "Cs4 Tb4 F20",
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{
"id": "mp-1175995",
"created_at": "2022-09-04T14:41:53.218999Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.978732 0.000000 0.000000\n-0.143740 8.082917 0.000000\n-0.906722 -0.171288 11.923937\nLi Mn Co O\n9 2 5 16\ndirect\n0.993410 0.003924 0.256134 Li\n0.492345 0.755413 0.626000 Li\n0.999924 0.499470 0.999584 Li\n0.499831 0.240149 0.378774 Li\n0.005262 0.002408 0.749334 Li\n0.503947 0.748508 0.122506 Li\n0.002843 0.495959 0.499946 Li\n0.500760 0.252271 0.873048 Li\n0.007177 0.005437 0.494760 Li\n0.999256 0.000331 0.000023 Mn\n0.497528 0.757353 0.378256 Mn\n0.999958 0.498136 0.749066 Co\n0.496103 0.251457 0.126514 Co\n0.502000 0.747769 0.873037 Co\n0.989916 0.498293 0.252178 Co\n0.504344 0.240628 0.620611 Co\n0.471814 0.011499 0.121060 O\n0.026225 0.748710 0.484599 O\n0.474264 0.512312 0.867659 O\n0.976139 0.262491 0.242610 O\n0.496722 0.025726 0.628599 O\n0.974269 0.756276 0.994212 O\n0.470822 0.510107 0.366620 O\n0.975892 0.263681 0.743616 O\n0.506252 0.982430 0.372943 O\n0.025819 0.736563 0.753440 O\n0.525721 0.490039 0.132840 O\n0.026818 0.252253 0.511295 O\n0.527300 0.986294 0.877530 O\n0.973307 0.739085 0.265018 O\n0.526520 0.481472 0.632322 O\n0.027517 0.243556 0.005859 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1220049",
"created_at": "2022-09-04T14:41:53.237461Z",
"structure_string": "Ni2 Ru2 S8\n1.0\n5.655639 0.000000 0.000000\n0.000000 5.594675 0.000000\n0.000000 0.063646 5.674506\nNi Ru S\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.110981 0.889536 0.388543 S\n0.610981 0.110464 0.111457 S\n0.890090 0.608153 0.895534 S\n0.390090 0.391847 0.604466 S\n0.889019 0.110464 0.611457 S\n0.389019 0.889536 0.888543 S\n0.109910 0.391847 0.104466 S\n0.609910 0.608153 0.395534 S\n",
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"formula_full": "Ni2 Ru2 S8",
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"spacegroup": 14
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{
"id": "mp-996984",
"created_at": "2022-09-04T14:41:52.881649Z",
"structure_string": "Ag1 Cl1 O2\n1.0\n4.275880 0.000000 0.000000\n-2.124498 3.854806 0.000000\n-0.053721 -1.141606 6.573875\nAg Cl O\n1 1 2\ndirect\n0.859940 0.460940 0.053510 Ag\n0.532810 0.809750 0.047220 Cl\n0.162860 0.094050 0.572980 O\n0.299400 0.350580 0.485140 O\n",
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"volume": 108.35512978240182,
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"formula_full": "Ag1 Cl1 O2",
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{
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{
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{
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{
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}