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{
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{
"id": "mp-1099281",
"created_at": "2022-09-04T14:48:04.194286Z",
"structure_string": "Mg6 Fe1 Mo1\n1.0\n2.960999 -5.280928 0.000000\n2.960999 5.280928 0.000000\n0.000000 0.000000 4.817388\nMg Fe Mo\n6 1 1\ndirect\n0.329976 0.167332 0.500000 Mg\n0.832668 0.670024 0.500000 Mg\n0.162127 0.341628 0.000000 Mg\n0.658372 0.837873 0.000000 Mg\n0.677151 0.322849 0.000000 Mg\n0.176763 0.823237 0.000000 Mg\n0.832672 0.167328 0.500000 Fe\n0.330275 0.669725 0.500000 Mo\n",
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{
"id": "mp-758356",
"created_at": "2022-09-04T14:48:04.831884Z",
"structure_string": "P4 H24 N14 Cl2\n1.0\n5.925804 0.052463 0.014661\n0.086818 7.474208 0.028495\n2.665403 3.673623 10.074084\nP H N Cl\n4 24 14 2\ndirect\n0.232749 0.261247 0.430072 P\n0.400731 0.152806 0.193703 P\n0.599269 0.847194 0.806297 P\n0.767251 0.738753 0.569928 P\n0.214790 0.310294 0.031226 H\n0.187633 0.423246 0.144022 H\n0.182524 0.909871 0.172694 H\n0.154041 0.834608 0.502729 H\n0.097172 0.620261 0.632574 H\n0.250954 0.580377 0.400728 H\n0.195163 0.203512 0.654022 H\n0.475273 0.871519 0.154357 H\n0.213319 0.754835 0.828506 H\n0.384835 0.058246 0.594918 H\n0.508436 0.519647 0.314250 H\n0.235974 0.807313 0.963833 H\n0.764026 0.192687 0.036167 H\n0.491564 0.480353 0.685750 H\n0.615165 0.941754 0.405082 H\n0.786681 0.245165 0.171494 H\n0.524727 0.128481 0.845643 H\n0.804837 0.796488 0.345978 H\n0.749046 0.419623 0.599272 H\n0.902828 0.379739 0.367426 H\n0.845959 0.165392 0.497271 H\n0.817476 0.090129 0.827306 H\n0.812367 0.576754 0.855978 H\n0.785210 0.689706 0.968774 H\n0.216878 0.298010 0.126287 N\n0.050932 0.710336 0.550357 N\n0.347362 0.963471 0.159497 N\n0.334055 0.485461 0.359592 N\n0.246474 0.141269 0.582635 N\n0.366869 0.136392 0.345892 N\n0.317771 0.804706 0.872041 N\n0.682229 0.195294 0.127959 N\n0.633131 0.863608 0.654108 N\n0.753526 0.858731 0.417365 N\n0.665945 0.514539 0.640408 N\n0.652638 0.036529 0.840503 N\n0.949068 0.289664 0.449643 N\n0.783122 0.701990 0.873713 N\n0.129072 0.336718 0.822576 Cl\n0.870928 0.663282 0.177424 Cl\n",
"nsites": 44,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-H-N-P",
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"density_atomic": 0.09882343106187837,
"volume": 445.2385383426868,
"volume_molar": 6.093838976537085,
"formula_full": "P4 H24 N14 Cl2",
"formula_reduced": "P2H12N7Cl",
"formula_anonymous": "AB2C7D12",
"energy": -248.69523953,
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"updated_at": "2021-11-28T01:38:25.843000Z",
"spacegroup": 2
},
{
"id": "mp-1178314",
"created_at": "2022-09-04T14:48:04.972624Z",
"structure_string": "Fe6 O5 F7\n1.0\n3.439711 3.306875 0.000000\n-3.439711 3.306875 0.000000\n0.000000 0.049939 9.326314\nFe O F\n6 5 7\ndirect\n0.998849 0.001151 0.000000 Fe\n0.041186 0.020354 0.340504 Fe\n0.979646 0.958814 0.659496 Fe\n0.492079 0.483737 0.155144 Fe\n0.516263 0.507921 0.844856 Fe\n0.472272 0.527728 0.500000 Fe\n0.189056 0.810944 0.500000 O\n0.698400 0.691796 0.004741 O\n0.680874 0.681434 0.664994 O\n0.308204 0.301600 0.995259 O\n0.318566 0.319126 0.335006 O\n0.206810 0.800999 0.180502 F\n0.199001 0.793190 0.819498 F\n0.707836 0.714166 0.334311 F\n0.285834 0.292164 0.665689 F\n0.806440 0.201408 0.185335 F\n0.798592 0.193560 0.814665 F\n0.800093 0.199907 0.500000 F\n",
"nsites": 18,
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"elements": [
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"density": 4.289376127012881,
"density_atomic": 0.08483845326097472,
"volume": 212.16794163643613,
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"formula_full": "Fe6 O5 F7",
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"energy": -126.9773977,
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"updated_at": "2021-11-28T01:38:25.795000Z",
"spacegroup": 5
},
{
"id": "mp-1215692",
"created_at": "2022-09-04T14:48:04.973085Z",
"structure_string": "Yb4 Ge8 Pt4\n1.0\n4.401563 0.000000 0.000000\n0.000000 8.907553 0.000000\n2.200782 4.453776 8.083599\nYb Ge Pt\n4 8 4\ndirect\n0.202987 0.202974 0.594051 Yb\n0.797039 0.797026 0.405949 Yb\n0.001590 0.242209 0.000000 Yb\n0.001590 0.757791 0.000000 Yb\n0.574894 0.074941 0.850118 Ge\n0.425012 0.925059 0.149882 Ge\n0.198772 0.548945 0.604408 Ge\n0.803180 0.451055 0.395592 Ge\n0.803180 0.153354 0.395592 Ge\n0.198772 0.846646 0.604408 Ge\n0.441486 0.422724 0.154552 Ge\n0.596038 0.577276 0.845448 Ge\n0.351368 0.603821 0.296393 Pt\n0.647761 0.396179 0.703607 Pt\n0.647761 0.900214 0.703607 Pt\n0.351368 0.099786 0.296393 Pt\n",
"nsites": 16,
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"elements": [
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"Ge",
"Pt"
],
"chemical_system": "Ge-Pt-Yb",
"density": 10.759652315167097,
"density_atomic": 0.05048354963575532,
"volume": 316.9349246525227,
"volume_molar": 11.928917050109286,
"formula_full": "Yb4 Ge8 Pt4",
"formula_reduced": "YbGe2Pt",
"formula_anonymous": "ABC2",
"energy": -80.43406815,
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"updated_at": "2021-11-28T01:38:29.214000Z",
"spacegroup": 44
},
{
"id": "mp-1245403",
"created_at": "2022-09-04T14:48:04.976943Z",
"structure_string": "Pd3 C24 N18\n1.0\n13.419982 -2.199691 0.044817\n-8.614980 14.921583 -0.089636\n0.021633 -0.037469 4.682713\nPd C N\n3 24 18\ndirect\n0.000000 0.990910 0.127080 Pd\n0.337155 0.672908 0.904673 Pd\n0.662845 0.335751 0.904673 Pd\n0.000000 0.644271 0.210412 C\n0.672639 0.984201 0.196420 C\n0.327361 0.311561 0.196420 C\n0.000000 0.719584 0.334764 C\n0.780116 0.992608 0.235194 C\n0.219884 0.212492 0.235194 C\n0.111838 0.660762 0.141362 C\n0.560605 0.888382 0.128349 C\n0.324257 0.392133 0.212153 C\n0.888162 0.548923 0.141362 C\n0.675743 0.067876 0.212153 C\n0.439395 0.327777 0.128349 C\n0.669795 0.687715 0.762334 C\n0.000000 0.354994 0.755992 C\n0.330205 0.017920 0.762334 C\n0.778811 0.778609 0.870682 C\n0.000000 0.272963 0.774290 C\n0.221189 0.999798 0.870682 C\n0.561357 0.679256 0.749678 C\n0.112678 0.453731 0.753498 C\n0.331566 0.939439 0.677122 C\n0.438643 0.117900 0.749678 C\n0.668434 0.607871 0.677122 C\n0.887322 0.341053 0.753498 C\n0.000000 0.781833 0.438333 N\n0.864478 0.992131 0.282232 N\n0.135522 0.127652 0.282232 N\n0.200164 0.666856 0.082056 N\n0.470204 0.806495 0.074746 N\n0.322936 0.459377 0.223921 N\n0.799836 0.466692 0.082056 N\n0.677064 0.136440 0.223921 N\n0.529796 0.336291 0.074746 N\n0.864377 0.855669 0.968793 N\n0.000000 0.205242 0.791007 N\n0.135623 0.991291 0.968793 N\n0.475850 0.679855 0.728310 N\n0.203976 0.538048 0.738677 N\n0.334090 0.875376 0.605139 N\n0.524150 0.204005 0.728310 N\n0.665910 0.541286 0.605139 N\n0.796024 0.334073 0.738677 N\n",
"nsites": 45,
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"elements": [
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],
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"volume": 848.9213927363729,
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"formula_full": "Pd3 C24 N18",
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"updated_at": "2021-11-28T01:38:26.985000Z",
"spacegroup": 8
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{
"id": "mp-23991",
"created_at": "2022-09-04T14:48:04.079413Z",
"structure_string": "H24 S4 N8 O16\n1.0\n5.714108 0.000000 0.000000\n0.000000 8.376814 0.000000\n0.000000 0.000000 9.157536\nH S N O\n24 4 8 16\ndirect\n0.696740 0.239185 0.831990 H\n0.196740 0.260815 0.168010 H\n0.303260 0.739185 0.668010 H\n0.803260 0.760815 0.331990 H\n0.929822 0.156348 0.924038 H\n0.429822 0.343652 0.075962 H\n0.070178 0.656348 0.575962 H\n0.570178 0.843652 0.424038 H\n0.929015 0.158419 0.736118 H\n0.429015 0.341581 0.263882 H\n0.070985 0.658419 0.763882 H\n0.570985 0.841581 0.236118 H\n0.635756 0.962861 0.734700 H\n0.135756 0.537139 0.265300 H\n0.364244 0.462861 0.765300 H\n0.864244 0.037139 0.234700 H\n0.598758 0.990217 0.923106 H\n0.098758 0.509783 0.076894 H\n0.401242 0.490217 0.576894 H\n0.901242 0.009783 0.423106 H\n0.359077 0.587293 0.143825 H\n0.140923 0.412707 0.643825 H\n0.640923 0.087293 0.356175 H\n0.859077 0.912707 0.856175 H\n0.292723 0.053733 0.567518 S\n0.792723 0.446267 0.432482 S\n0.707277 0.553733 0.932482 S\n0.207277 0.946267 0.067518 S\n0.674867 0.851045 0.328706 N\n0.174867 0.648955 0.671294 N\n0.325133 0.351045 0.171294 N\n0.825133 0.148955 0.828706 N\n0.221797 0.508059 0.166502 N\n0.278203 0.491941 0.666502 N\n0.778203 0.008059 0.333498 N\n0.721797 0.991941 0.833498 N\n0.351401 0.128062 0.425476 O\n0.851401 0.371938 0.574524 O\n0.648599 0.628062 0.074524 O\n0.148599 0.871938 0.925476 O\n0.318980 0.164432 0.691383 O\n0.818980 0.335568 0.308617 O\n0.681020 0.664432 0.808617 O\n0.181020 0.835568 0.191383 O\n0.047562 0.988645 0.565922 O\n0.547562 0.511355 0.434078 O\n0.952438 0.488645 0.934078 O\n0.452438 0.011355 0.065922 O\n0.457872 0.911344 0.590635 O\n0.957872 0.588656 0.409365 O\n0.542128 0.411344 0.909365 O\n0.042128 0.088656 0.090635 O\n",
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"density_atomic": 0.11863078167654782,
"volume": 438.3348003369003,
"volume_molar": 5.076372822375594,
"formula_full": "H24 S4 N8 O16",
"formula_reduced": "H6S(NO2)2",
"formula_anonymous": "AB2C4D6",
"energy": -297.61035768,
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},
{
"id": "mp-1194576",
"created_at": "2022-09-04T14:48:04.184390Z",
"structure_string": "Rb12 Sb8 Br36\n1.0\n7.945635 0.000000 0.000000\n0.000000 14.000399 0.000000\n0.000000 13.923359 19.602681\nRb Sb Br\n12 8 36\ndirect\n0.484256 0.242316 0.234884 Rb\n0.015744 0.242316 0.734884 Rb\n0.515744 0.757684 0.765116 Rb\n0.984256 0.757684 0.265116 Rb\n0.502265 0.252466 0.574646 Rb\n0.997735 0.252466 0.074646 Rb\n0.497735 0.747534 0.425354 Rb\n0.002265 0.747534 0.925354 Rb\n0.512915 0.744102 0.096435 Rb\n0.987085 0.744102 0.596435 Rb\n0.487085 0.255898 0.903565 Rb\n0.012915 0.255898 0.403565 Rb\n0.505162 0.490363 0.342905 Sb\n0.994838 0.490363 0.842905 Sb\n0.494838 0.509637 0.657095 Sb\n0.005162 0.509637 0.157095 Sb\n0.500598 0.992134 0.844602 Sb\n0.999402 0.992134 0.344602 Sb\n0.499402 0.007866 0.155398 Sb\n0.000598 0.007866 0.655398 Sb\n0.935290 0.250258 0.252538 Br\n0.564710 0.250258 0.752538 Br\n0.064710 0.749742 0.747462 Br\n0.435290 0.749742 0.247462 Br\n0.959775 0.244453 0.579136 Br\n0.540225 0.244453 0.079136 Br\n0.040225 0.755547 0.420864 Br\n0.459775 0.755547 0.920864 Br\n0.050839 0.744103 0.078715 Br\n0.449161 0.744103 0.578715 Br\n0.949161 0.255897 0.921285 Br\n0.550839 0.255897 0.421285 Br\n0.206775 0.021066 0.562883 Br\n0.293225 0.021066 0.062883 Br\n0.793225 0.978934 0.437117 Br\n0.706775 0.978934 0.937117 Br\n0.209546 0.480431 0.077966 Br\n0.290454 0.480431 0.577966 Br\n0.790454 0.519569 0.922034 Br\n0.709546 0.519569 0.422034 Br\n0.223812 0.023383 0.898006 Br\n0.276188 0.023383 0.398006 Br\n0.776188 0.976617 0.101994 Br\n0.723812 0.976617 0.601994 Br\n0.229543 0.472708 0.414612 Br\n0.270457 0.472708 0.914612 Br\n0.770457 0.527292 0.585388 Br\n0.729543 0.527292 0.085388 Br\n0.201789 0.030416 0.224863 Br\n0.298211 0.030416 0.724863 Br\n0.798211 0.969584 0.775137 Br\n0.701789 0.969584 0.275137 Br\n0.191083 0.464160 0.744821 Br\n0.308917 0.464160 0.244821 Br\n0.808917 0.535840 0.255179 Br\n0.691083 0.535840 0.755179 Br\n",
"nsites": 56,
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"volume": 2180.6426220076405,
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"formula_full": "Rb12 Sb8 Br36",
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"energy": -188.20799414,
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"spacegroup": 14
},
{
"id": "mp-771881",
"created_at": "2022-09-04T14:48:04.231648Z",
"structure_string": "Tm4 W6 O24\n1.0\n5.702152 3.837931 0.000000\n-5.702152 3.837931 0.000000\n0.000000 3.772701 10.669066\nTm W O\n4 6 24\ndirect\n0.712525 0.957269 0.591635 Tm\n0.957269 0.712525 0.091635 Tm\n0.042731 0.287475 0.908365 Tm\n0.287475 0.042731 0.408365 Tm\n0.539392 0.755452 0.949346 W\n0.755452 0.539392 0.449346 W\n0.131937 0.868063 0.750000 W\n0.868063 0.131937 0.250000 W\n0.244548 0.460608 0.550654 W\n0.460608 0.244548 0.050654 W\n0.546783 0.905882 0.795603 O\n0.869338 0.789955 0.719453 O\n0.077286 0.658406 0.896032 O\n0.769726 0.329246 0.561698 O\n0.820574 0.920426 0.961546 O\n0.528571 0.606101 0.575461 O\n0.905882 0.546783 0.295603 O\n0.393899 0.471429 0.924539 O\n0.079574 0.179426 0.538454 O\n0.670754 0.230274 0.938302 O\n0.341594 0.922714 0.603968 O\n0.789955 0.869338 0.219453 O\n0.210045 0.130662 0.780547 O\n0.658406 0.077286 0.396033 O\n0.329246 0.769726 0.061698 O\n0.920426 0.820574 0.461546 O\n0.606101 0.528571 0.075461 O\n0.094118 0.453217 0.704397 O\n0.471429 0.393899 0.424539 O\n0.179426 0.079574 0.038454 O\n0.230274 0.670754 0.438302 O\n0.922714 0.341594 0.103968 O\n0.130662 0.210045 0.280547 O\n0.453217 0.094118 0.204397 O\n",
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