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{
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{
"id": "mp-697127",
"created_at": "2022-09-04T14:42:10.751977Z",
"structure_string": "K6 H2 Pd2 S4 Cl4 O12\n1.0\n5.311818 -7.658107 0.000000\n5.311818 7.658107 0.000000\n0.000000 0.000000 7.144028\nK H Pd S Cl O\n6 2 2 4 4 12\ndirect\n0.418500 0.863617 0.095273 K\n0.863617 0.418500 0.095273 K\n0.581500 0.136383 0.595273 K\n0.136383 0.581500 0.595273 K\n0.878882 0.878882 0.273176 K\n0.121118 0.121118 0.773176 K\n0.511247 0.511247 0.521772 H\n0.488753 0.488753 0.021772 H\n0.751983 0.751983 0.749972 Pd\n0.248017 0.248017 0.249972 Pd\n0.539035 0.757242 0.591946 S\n0.757242 0.539035 0.591946 S\n0.460965 0.242758 0.091946 S\n0.242758 0.460965 0.091946 S\n0.768962 0.991016 0.899175 Cl\n0.991016 0.768962 0.899175 Cl\n0.231038 0.008984 0.399175 Cl\n0.008984 0.231038 0.399175 Cl\n0.437268 0.816701 0.702509 O\n0.816701 0.437268 0.702509 O\n0.562732 0.183299 0.202509 O\n0.183299 0.562732 0.202509 O\n0.597400 0.854220 0.422749 O\n0.854220 0.597400 0.422749 O\n0.402600 0.145780 0.922749 O\n0.145780 0.402600 0.922749 O\n0.437664 0.594673 0.528038 O\n0.594673 0.437664 0.528038 O\n0.562336 0.405327 0.028038 O\n0.405327 0.562336 0.028038 O\n",
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"O"
],
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"formula_full": "K6 H2 Pd2 S4 Cl4 O12",
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"spacegroup": 36
},
{
"id": "mp-684942",
"created_at": "2022-09-04T14:42:10.785626Z",
"structure_string": "Fe2 P2 H10 N2 O8 F2\n1.0\n6.326936 0.000000 0.000000\n0.587647 6.508114 0.000000\n0.020998 0.014697 7.110819\nFe P H N O F\n2 2 10 2 8 2\ndirect\n0.523764 0.492562 0.529722 Fe\n0.023509 0.989327 0.473313 Fe\n0.300151 0.933030 0.886006 P\n0.798292 0.435603 0.115156 P\n0.656844 0.494786 0.967200 H\n0.171067 0.495111 0.358813 H\n0.287488 0.612633 0.208003 H\n0.431268 0.764466 0.952295 H\n0.432194 0.095293 0.881405 H\n0.156202 0.989764 0.033255 H\n0.781367 0.103347 0.794096 H\n0.665192 0.002624 0.633198 H\n0.931788 0.596624 0.121375 H\n0.928452 0.266531 0.048878 H\n0.160026 0.418501 0.812591 N\n0.658882 0.924196 0.186276 N\n0.252655 0.616076 0.342394 O\n0.194695 0.890166 0.699514 O\n0.238161 0.384896 0.647132 O\n0.791027 0.966503 0.062662 O\n0.753161 0.116716 0.658649 O\n0.735587 0.888963 0.351736 O\n0.689225 0.392700 0.300664 O\n0.290159 0.465460 0.935327 O\n0.151175 0.172107 0.306263 F\n0.657868 0.672014 0.694076 F\n",
"nsites": 26,
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"elements": [
"Fe",
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"H",
"N",
"O",
"F"
],
"chemical_system": "F-Fe-H-N-O-P",
"density": 2.142168065068805,
"density_atomic": 0.08879839798342562,
"volume": 292.7980750829868,
"volume_molar": 6.78181239387229,
"formula_full": "Fe2 P2 H10 N2 O8 F2",
"formula_reduced": "FePH5NO4F",
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"energy": -147.70422596,
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"updated_at": "2021-11-28T01:35:35.498000Z",
"spacegroup": 1
},
{
"id": "mp-23808",
"created_at": "2022-09-04T14:42:11.306140Z",
"structure_string": "K2 Sc2 B2 P4 H2 O18\n1.0\n5.339729 0.000000 0.000000\n0.489500 8.384714 0.000000\n1.480524 0.177593 8.340820\nK Sc B P H O\n2 2 2 4 2 18\ndirect\n0.719666 0.323134 0.120423 K\n0.280334 0.676866 0.879577 K\n0.276449 0.196586 0.804464 Sc\n0.723551 0.803414 0.195536 Sc\n0.887578 0.728818 0.558504 B\n0.112422 0.271182 0.441496 B\n0.787040 0.939573 0.806461 P\n0.212960 0.060427 0.193539 P\n0.806305 0.424040 0.699198 P\n0.193695 0.575960 0.300802 P\n0.580930 0.868151 0.516099 H\n0.419070 0.131849 0.483901 H\n0.560122 0.363396 0.795882 O\n0.439878 0.636604 0.204118 O\n0.718349 0.803370 0.453198 O\n0.281651 0.196630 0.546802 O\n0.466473 0.003396 0.247477 O\n0.533527 0.996604 0.752523 O\n0.028211 0.406732 0.793411 O\n0.971789 0.593268 0.206589 O\n0.038431 0.153959 0.334853 O\n0.961569 0.846041 0.665147 O\n0.059244 0.923437 0.155549 O\n0.940756 0.076563 0.844451 O\n0.125103 0.664910 0.463747 O\n0.874897 0.335090 0.536253 O\n0.268035 0.179525 0.049812 O\n0.731965 0.820475 0.950188 O\n0.257592 0.396404 0.340374 O\n0.742408 0.603596 0.659626 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
"K",
"Sc",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-K-O-P-Sc",
"density": 2.6841333704844113,
"density_atomic": 0.08033504398195056,
"volume": 373.4360313133122,
"volume_molar": 7.496281151415113,
"formula_full": "K2 Sc2 B2 P4 H2 O18",
"formula_reduced": "KScBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -232.03758729,
"energy_per_atom": -7.734586243,
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"updated_at": "2021-11-28T01:35:44.532000Z",
"spacegroup": 2
},
{
"id": "mp-1210891",
"created_at": "2022-09-04T14:42:11.224997Z",
"structure_string": "Na12 Ti8 Mn12 Si16 O64 F8\n1.0\n0.000000 9.793867 0.000000\n9.664066 0.000000 -4.721552\n-9.585041 0.000000 -10.104201\nNa Ti Mn Si O F\n12 8 12 16 64 8\ndirect\n0.607733 0.201057 0.989872 Na\n0.392267 0.798943 0.010128 Na\n0.107733 0.298943 0.510128 Na\n0.892267 0.701057 0.489872 Na\n0.380788 0.426493 0.919365 Na\n0.619212 0.573507 0.080635 Na\n0.880788 0.073507 0.580635 Na\n0.119212 0.926493 0.419365 Na\n0.124677 0.923594 0.920841 Na\n0.875323 0.076406 0.079159 Na\n0.624677 0.576406 0.579159 Na\n0.375323 0.423594 0.420841 Na\n0.401682 0.779185 0.752151 Ti\n0.598318 0.220815 0.247849 Ti\n0.901682 0.720815 0.747849 Ti\n0.098318 0.279185 0.252151 Ti\n0.105946 0.283672 0.767704 Ti\n0.894054 0.716328 0.232296 Ti\n0.605946 0.216328 0.732296 Ti\n0.394054 0.783672 0.267704 Ti\n0.386459 0.803391 0.513354 Mn\n0.613541 0.196609 0.486646 Mn\n0.886459 0.696609 0.986646 Mn\n0.113541 0.303391 0.013354 Mn\n0.372329 0.435634 0.679546 Mn\n0.627671 0.564366 0.320454 Mn\n0.872329 0.064366 0.820454 Mn\n0.127671 0.935634 0.179546 Mn\n0.134054 0.935707 0.680090 Mn\n0.865946 0.064293 0.319910 Mn\n0.634054 0.564293 0.819910 Mn\n0.365946 0.435707 0.180090 Mn\n0.341724 0.117612 0.856092 Si\n0.658276 0.882388 0.143908 Si\n0.841724 0.382388 0.643908 Si\n0.158276 0.617612 0.356092 Si\n0.668709 0.878143 0.642830 Si\n0.331291 0.121857 0.357170 Si\n0.168709 0.621857 0.857170 Si\n0.831291 0.378143 0.142830 Si\n0.165510 0.614256 0.585106 Si\n0.834490 0.385744 0.414894 Si\n0.665510 0.885744 0.914894 Si\n0.334490 0.114256 0.085106 Si\n0.336162 0.121155 0.585692 Si\n0.663838 0.878845 0.414308 Si\n0.836162 0.378845 0.914308 Si\n0.163838 0.621155 0.085692 Si\n0.519872 0.381817 0.275888 O\n0.480128 0.618183 0.724112 O\n0.019872 0.118183 0.224112 O\n0.980128 0.881817 0.775888 O\n0.221081 0.474841 0.799177 O\n0.778919 0.525159 0.200823 O\n0.721081 0.025159 0.700823 O\n0.278919 0.974841 0.299177 O\n0.028725 0.122067 0.736889 O\n0.971275 0.877933 0.263111 O\n0.528725 0.377933 0.763111 O\n0.471275 0.622067 0.236889 O\n0.506330 0.844529 0.650867 O\n0.493670 0.155471 0.349133 O\n0.006330 0.655471 0.849133 O\n0.993670 0.344529 0.150867 O\n0.235997 0.241671 0.872435 O\n0.764003 0.758329 0.127565 O\n0.735997 0.258329 0.627565 O\n0.264003 0.741671 0.372435 O\n0.746293 0.019434 0.921513 O\n0.253707 0.980566 0.078487 O\n0.246293 0.480566 0.578487 O\n0.753707 0.519434 0.421513 O\n0.759598 0.762974 0.667598 O\n0.240402 0.237026 0.332402 O\n0.259598 0.737026 0.832402 O\n0.740402 0.262974 0.167598 O\n0.272684 0.978028 0.577799 O\n0.727316 0.021972 0.422201 O\n0.772684 0.521972 0.922201 O\n0.227316 0.478028 0.077799 O\n0.378112 0.112345 0.970343 O\n0.621888 0.887655 0.029657 O\n0.878112 0.387655 0.529657 O\n0.121888 0.612345 0.470343 O\n0.487046 0.153292 0.813215 O\n0.512954 0.846708 0.186785 O\n0.987046 0.346708 0.686785 O\n0.012954 0.653292 0.313215 O\n0.197533 0.651604 0.979386 O\n0.802467 0.348396 0.020614 O\n0.697533 0.848396 0.520614 O\n0.302467 0.151604 0.479386 O\n0.002222 0.367357 0.896698 O\n0.997778 0.632643 0.103302 O\n0.502222 0.132643 0.603302 O\n0.497778 0.867357 0.396698 O\n0.277464 0.976412 0.791142 O\n0.722536 0.023588 0.208858 O\n0.777464 0.523588 0.708858 O\n0.222536 0.476412 0.291142 O\n0.259532 0.746311 0.632155 O\n0.740468 0.253689 0.367845 O\n0.759532 0.753689 0.867845 O\n0.240468 0.246311 0.132155 O\n0.519299 0.866700 0.855107 O\n0.480701 0.133300 0.144893 O\n0.019299 0.633300 0.644893 O\n0.980701 0.366700 0.355107 O\n0.258694 0.241986 0.669061 O\n0.741306 0.758014 0.330939 O\n0.758694 0.258014 0.830939 O\n0.241306 0.741986 0.169061 O\n0.014638 0.121857 0.956673 F\n0.985362 0.878143 0.043327 F\n0.514638 0.378143 0.543327 F\n0.485362 0.621857 0.456673 F\n0.007989 0.890404 0.558248 F\n0.992011 0.109596 0.441752 F\n0.507989 0.609596 0.941752 F\n0.492011 0.390404 0.058248 F\n",
"nsites": 120,
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"volume": 1399.5821316475967,
"volume_molar": 7.023733834968898,
"formula_full": "Na12 Ti8 Mn12 Si16 O64 F8",
"formula_reduced": "Na3Ti2Mn3Si4(O8F)2",
"formula_anonymous": "A2B2C3D3E4F16",
"energy": -961.6489022600002,
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"spacegroup": 14
},
{
"id": "mp-558263",
"created_at": "2022-09-04T14:39:08.197024Z",
"structure_string": "Y2 H48 C18 N12 Cl6 O6\n1.0\n7.342109 -7.068691 0.000000\n7.342109 7.068691 0.000000\n0.536653 0.000000 10.177670\nY H C N Cl O\n2 48 18 12 6 6\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.195114 0.855462 0.742210 H\n0.945400 0.509725 0.646811 H\n0.846561 0.339061 0.440185 H\n0.432393 0.925330 0.179637 H\n0.509725 0.646811 0.945400 H\n0.353189 0.054600 0.490275 H\n0.532929 0.780944 0.203126 H\n0.849411 0.868055 0.365357 H\n0.257790 0.804886 0.144538 H\n0.093325 0.404631 0.206122 H\n0.793878 0.906675 0.595369 H\n0.668559 0.789030 0.591180 H\n0.742210 0.195114 0.855462 H\n0.404631 0.206122 0.093325 H\n0.567607 0.074670 0.820363 H\n0.820363 0.567607 0.074670 H\n0.203126 0.532929 0.780944 H\n0.591180 0.668559 0.789030 H\n0.331441 0.210970 0.408820 H\n0.646811 0.945400 0.509725 H\n0.559815 0.153439 0.660939 H\n0.179637 0.432393 0.925330 H\n0.339061 0.440185 0.846561 H\n0.925330 0.179637 0.432393 H\n0.365357 0.849411 0.868055 H\n0.855462 0.742210 0.195114 H\n0.868055 0.365357 0.849411 H\n0.490275 0.353189 0.054600 H\n0.210970 0.408820 0.331441 H\n0.074670 0.820363 0.567607 H\n0.408820 0.331441 0.210970 H\n0.660939 0.559815 0.153439 H\n0.150589 0.131945 0.634643 H\n0.467071 0.219056 0.796874 H\n0.804886 0.144538 0.257790 H\n0.780944 0.203126 0.532929 H\n0.796874 0.467071 0.219056 H\n0.906675 0.595369 0.793878 H\n0.219056 0.796874 0.467071 H\n0.595369 0.793878 0.906675 H\n0.206122 0.093325 0.404631 H\n0.634643 0.150589 0.131945 H\n0.440185 0.846561 0.339061 H\n0.144538 0.257790 0.804886 H\n0.131945 0.634643 0.150589 H\n0.054600 0.490275 0.353189 H\n0.153439 0.660939 0.559815 H\n0.789030 0.591180 0.668559 H\n0.767030 0.560529 0.169841 C\n0.830159 0.232970 0.439471 C\n0.866297 0.534521 0.719545 C\n0.534521 0.719545 0.866297 C\n0.280455 0.133703 0.465479 C\n0.700922 0.362771 0.745976 C\n0.362771 0.745976 0.700922 C\n0.719545 0.866297 0.534521 C\n0.133703 0.465479 0.280455 C\n0.745976 0.700922 0.362771 C\n0.232970 0.439471 0.830159 C\n0.465479 0.280455 0.133703 C\n0.560529 0.169841 0.767030 C\n0.637229 0.254024 0.299078 C\n0.169841 0.767030 0.560529 C\n0.254024 0.299078 0.637229 C\n0.439471 0.830159 0.232970 C\n0.299078 0.637229 0.254024 C\n0.781824 0.812342 0.417100 N\n0.417100 0.781824 0.812342 N\n0.243633 0.800787 0.672828 N\n0.812342 0.417100 0.781824 N\n0.327172 0.756367 0.199213 N\n0.187658 0.582900 0.218176 N\n0.672828 0.243633 0.800787 N\n0.756367 0.199213 0.327172 N\n0.199213 0.327172 0.756367 N\n0.800787 0.672828 0.243633 N\n0.582900 0.218176 0.187658 N\n0.218176 0.187658 0.582900 N\n0.741677 0.979359 0.033935 Cl\n0.966065 0.258323 0.020641 Cl\n0.033935 0.741677 0.979359 Cl\n0.258323 0.020641 0.966065 Cl\n0.020641 0.966065 0.258323 Cl\n0.979359 0.033935 0.741677 Cl\n0.578585 0.334528 0.376439 O\n0.334528 0.376439 0.578585 O\n0.376439 0.578585 0.334528 O\n0.623561 0.421415 0.665472 O\n0.665472 0.623561 0.421415 O\n0.421415 0.665472 0.623561 O\n",
"nsites": 92,
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"volume_molar": 6.915144521938965,
"formula_full": "Y2 H48 C18 N12 Cl6 O6",
"formula_reduced": "YH24C9N6(ClO)3",
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},
{
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"structure_string": "Ti4 As4 H72 C24 N12 Cl16\n1.0\n16.430561 0.000000 0.000000\n0.000000 10.279583 0.000000\n0.000000 10.007986 10.341733\nTi As H C N Cl\n4 4 72 24 12 16\ndirect\n0.684754 0.048856 0.809278 Ti\n0.815246 0.048856 0.309278 Ti\n0.315246 0.951144 0.190722 Ti\n0.184754 0.951144 0.690722 Ti\n0.614669 0.078322 0.587161 As\n0.885331 0.078322 0.087161 As\n0.385331 0.921678 0.412839 As\n0.114669 0.921678 0.912839 As\n0.510314 0.747563 0.793564 H\n0.989686 0.747563 0.293564 H\n0.489686 0.252437 0.206436 H\n0.010314 0.252437 0.706436 H\n0.616600 0.716775 0.833696 H\n0.883400 0.716775 0.333696 H\n0.383400 0.283225 0.166304 H\n0.116600 0.283225 0.666304 H\n0.542912 0.701820 0.932239 H\n0.957088 0.701820 0.432239 H\n0.457088 0.298180 0.067761 H\n0.042912 0.298180 0.567761 H\n0.472343 0.969983 0.851119 H\n0.027657 0.969983 0.351119 H\n0.527657 0.030017 0.148881 H\n0.972343 0.030017 0.648881 H\n0.487221 0.181103 0.689624 H\n0.012779 0.181103 0.189624 H\n0.512779 0.818897 0.310376 H\n0.987221 0.818897 0.810376 H\n0.439509 0.998016 0.720298 H\n0.060491 0.998016 0.220298 H\n0.560491 0.001984 0.279702 H\n0.939509 0.001984 0.779702 H\n0.603273 0.509426 0.402082 H\n0.896727 0.509426 0.902082 H\n0.396727 0.490574 0.597918 H\n0.103273 0.490574 0.097918 H\n0.563303 0.401298 0.556784 H\n0.936697 0.401298 0.056784 H\n0.436697 0.598702 0.443216 H\n0.063303 0.598702 0.943216 H\n0.657012 0.520295 0.504107 H\n0.842988 0.520295 0.004107 H\n0.342988 0.479705 0.495893 H\n0.157012 0.479705 0.995893 H\n0.777789 0.408234 0.489893 H\n0.722211 0.408234 0.989893 H\n0.222211 0.591766 0.510107 H\n0.277789 0.591766 0.010107 H\n0.776252 0.203695 0.525430 H\n0.723748 0.203695 0.025430 H\n0.223748 0.796305 0.474570 H\n0.276252 0.796305 0.974570 H\n0.726078 0.401113 0.384071 H\n0.773922 0.401113 0.884071 H\n0.273922 0.598887 0.615929 H\n0.226078 0.598887 0.115929 H\n0.746529 0.599988 0.106340 H\n0.753471 0.599988 0.606340 H\n0.253471 0.400012 0.893660 H\n0.246529 0.400012 0.393660 H\n0.809989 0.796306 0.998846 H\n0.690011 0.796306 0.498846 H\n0.190011 0.203694 0.001154 H\n0.309989 0.203694 0.501154 H\n0.769869 0.733841 0.139976 H\n0.730131 0.733841 0.639976 H\n0.230131 0.266159 0.860024 H\n0.269869 0.266159 0.360024 H\n0.628393 0.799460 0.145136 H\n0.871607 0.799460 0.645136 H\n0.371607 0.200540 0.854864 H\n0.128393 0.200540 0.354864 H\n0.560594 0.864142 0.022672 H\n0.939406 0.864142 0.522672 H\n0.439406 0.135858 0.977328 H\n0.060594 0.135858 0.477328 H\n0.603826 0.641732 0.133544 H\n0.896174 0.641732 0.633544 H\n0.396174 0.358268 0.866456 H\n0.103826 0.358268 0.366456 H\n0.559201 0.771752 0.832595 C\n0.940799 0.771752 0.332595 C\n0.440799 0.228248 0.167405 C\n0.059201 0.228248 0.667405 C\n0.487243 0.034962 0.752147 C\n0.012757 0.034962 0.252147 C\n0.512757 0.965038 0.247853 C\n0.987243 0.965038 0.747853 C\n0.618999 0.433022 0.503317 C\n0.881001 0.433022 0.003317 C\n0.381001 0.566978 0.496683 C\n0.118999 0.566978 0.996683 C\n0.740829 0.323051 0.485832 C\n0.759171 0.323051 0.985832 C\n0.259171 0.676949 0.514168 C\n0.240829 0.676949 0.014168 C\n0.756647 0.739833 0.061724 C\n0.743353 0.739833 0.561724 C\n0.243353 0.260167 0.938276 C\n0.256647 0.260167 0.438276 C\n0.615527 0.786360 0.076497 C\n0.884473 0.786360 0.576497 C\n0.384473 0.213640 0.923503 C\n0.115527 0.213640 0.423503 C\n0.568190 0.968418 0.754907 N\n0.931810 0.968418 0.254907 N\n0.431810 0.031582 0.245093 N\n0.068190 0.031582 0.745093 N\n0.666244 0.268359 0.563965 N\n0.833756 0.268359 0.063965 N\n0.333756 0.731641 0.436035 N\n0.166244 0.731641 0.936035 N\n0.684438 0.850052 0.990764 N\n0.815562 0.850052 0.490764 N\n0.315562 0.149948 0.009236 N\n0.184438 0.149948 0.509236 N\n0.802806 0.196220 0.777800 Cl\n0.697194 0.196220 0.277800 Cl\n0.197194 0.803780 0.222200 Cl\n0.302806 0.803780 0.722200 Cl\n0.752877 0.887593 0.768092 Cl\n0.747123 0.887593 0.268092 Cl\n0.247123 0.112407 0.231908 Cl\n0.252877 0.112407 0.731908 Cl\n0.601358 0.229795 0.807226 Cl\n0.898642 0.229795 0.307226 Cl\n0.398642 0.770205 0.192774 Cl\n0.101358 0.770205 0.692774 Cl\n0.505231 0.228788 0.460878 Cl\n0.994769 0.228788 0.960878 Cl\n0.494769 0.771212 0.539122 Cl\n0.005231 0.771212 0.039122 Cl\n",
"nsites": 132,
"nelements": 6,
"elements": [
"Ti",
"As",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "As-C-Cl-H-N-Ti",
"density": 1.5090026042841314,
"density_atomic": 0.075570573928113,
"volume": 1746.7116251567156,
"volume_molar": 7.968896419562197,
"formula_full": "Ti4 As4 H72 C24 N12 Cl16",
"formula_reduced": "TiAsH18C6N3Cl4",
"formula_anonymous": "ABC3D4E6F18",
"energy": -704.5068373199999,
"energy_per_atom": -5.33717301,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -690.35083732,
"band_gap": 1.9546,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.73e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.043000Z",
"spacegroup": 14
},
{
"id": "mp-1173221",
"created_at": "2022-09-04T14:42:20.819757Z",
"structure_string": "Sr4 Ca2 Tl1 Cu4 Pb1 O14\n1.0\n-2.687366 2.687366 12.253198\n2.687366 -2.687366 12.253198\n2.687366 2.687366 -12.253198\nSr Ca Tl Cu Pb O\n4 2 1 4 1 14\ndirect\n0.392409 0.892409 0.500000 Sr\n0.892409 0.392409 0.500000 Sr\n0.107591 0.607591 0.500000 Sr\n0.607591 0.107591 0.500000 Sr\n0.250000 0.750000 0.500000 Ca\n0.750000 0.250000 0.500000 Ca\n0.500000 0.500000 0.000000 Tl\n0.822262 0.822262 0.000000 Cu\n0.320435 0.320435 0.000000 Cu\n0.679565 0.679565 0.000000 Cu\n0.177738 0.177738 0.000000 Cu\n0.000000 0.000000 0.000000 Pb\n0.065302 0.065302 0.500640 O\n0.564662 0.564662 0.499360 O\n0.065302 0.564662 0.000000 O\n0.564662 0.065302 0.000000 O\n0.934698 0.934698 0.499360 O\n0.435338 0.435338 0.500640 O\n0.934698 0.435338 0.000000 O\n0.435338 0.934698 0.000000 O\n0.912880 0.912880 0.000000 O\n0.415060 0.415060 0.000000 O\n0.584940 0.584940 0.000000 O\n0.087120 0.087120 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Tl",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ca-Cu-O-Pb-Sr-Tl",
"density": 6.194266073733895,
"density_atomic": 0.07345312357379115,
"volume": 353.9672478853857,
"volume_molar": 8.198617658444636,
"formula_full": "Sr4 Ca2 Tl1 Cu4 Pb1 O14",
"formula_reduced": "Sr4Ca2TlCu4PbO14",
"formula_anonymous": "ABC2D4E4F14",
"energy": -156.50991057,
"energy_per_atom": -6.019611944999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -146.89191057,
"band_gap": 0.0,
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"total_magnetization": 0.0074263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.993000Z",
"spacegroup": 139
}
]
}