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{
"id": "mp-1028334",
"created_at": "2022-09-04T14:45:36.580274Z",
"structure_string": "K1 Mg14 V1\n1.0\n6.463342 -0.050998 0.000000\n-3.275836 5.673914 0.000000\n0.000000 0.000000 10.468410\nK Mg V\n1 14 1\ndirect\n0.166735 0.833367 0.125000 K\n0.165589 0.332794 0.625000 Mg\n0.168793 0.834396 0.625000 Mg\n0.664974 0.335330 0.125000 Mg\n0.666422 0.330754 0.625000 Mg\n0.664974 0.829643 0.125000 Mg\n0.666422 0.835667 0.625000 Mg\n0.333857 0.178576 0.381851 Mg\n0.333857 0.178576 0.868149 Mg\n0.333857 0.655281 0.381851 Mg\n0.333857 0.655281 0.868149 Mg\n0.839093 0.169547 0.366652 Mg\n0.839093 0.169547 0.883348 Mg\n0.823408 0.661704 0.388227 Mg\n0.823408 0.661704 0.861773 Mg\n0.175662 0.337831 0.125000 V\n",
"nsites": 16,
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"elements": [
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{
"id": "mp-1213145",
"created_at": "2022-09-04T14:39:37.150096Z",
"structure_string": "H64 Pd4 C16 N40 O8\n1.0\n7.298446 0.000000 0.000000\n0.000000 7.302902 0.000000\n0.000000 0.000000 22.837584\nH Pd C N O\n64 4 16 40 8\ndirect\n0.143587 0.188119 0.087569 H\n0.856413 0.811881 0.912431 H\n0.356413 0.811881 0.587569 H\n0.856413 0.688119 0.412431 H\n0.643587 0.188119 0.412431 H\n0.143587 0.311881 0.587569 H\n0.643587 0.311881 0.912431 H\n0.356413 0.688119 0.087569 H\n0.125991 0.161101 0.496758 H\n0.874009 0.838899 0.503242 H\n0.374009 0.838899 0.996758 H\n0.874009 0.661101 0.003242 H\n0.625991 0.161101 0.003242 H\n0.125991 0.338899 0.996758 H\n0.625991 0.338899 0.503242 H\n0.374009 0.661101 0.496758 H\n0.368727 0.453148 0.216260 H\n0.631273 0.546852 0.783740 H\n0.131273 0.546852 0.716260 H\n0.631273 0.953148 0.283740 H\n0.868727 0.453148 0.283740 H\n0.368727 0.046852 0.716260 H\n0.868727 0.046852 0.783740 H\n0.131273 0.953148 0.216260 H\n0.198045 0.281114 0.308583 H\n0.801955 0.718886 0.691417 H\n0.301955 0.718886 0.808583 H\n0.801955 0.781114 0.191417 H\n0.698045 0.281114 0.191417 H\n0.198045 0.218886 0.808583 H\n0.698045 0.218886 0.691417 H\n0.301955 0.781114 0.308583 H\n0.346502 0.438097 0.432504 H\n0.653498 0.561903 0.567496 H\n0.153498 0.561903 0.932504 H\n0.653498 0.938097 0.067496 H\n0.846502 0.438097 0.067496 H\n0.346502 0.061903 0.932504 H\n0.846502 0.061903 0.567496 H\n0.153498 0.938097 0.432504 H\n0.413060 0.472683 0.360922 H\n0.586940 0.527317 0.639078 H\n0.086940 0.527317 0.860922 H\n0.586940 0.972683 0.139078 H\n0.913060 0.472683 0.139078 H\n0.413060 0.027317 0.860922 H\n0.913060 0.027317 0.639078 H\n0.086940 0.972683 0.360922 H\n0.396476 0.201102 0.295620 H\n0.603524 0.798898 0.704380 H\n0.103524 0.798898 0.795620 H\n0.603524 0.701102 0.204380 H\n0.896476 0.201102 0.204380 H\n0.396476 0.298898 0.795620 H\n0.896476 0.298898 0.704380 H\n0.103524 0.701102 0.295620 H\n0.206102 0.145898 0.180788 H\n0.793898 0.854102 0.819212 H\n0.293898 0.854102 0.680788 H\n0.793898 0.645898 0.319212 H\n0.706102 0.145898 0.319212 H\n0.206102 0.354102 0.680788 H\n0.706102 0.354102 0.819212 H\n0.293898 0.645898 0.180788 H\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.047164 0.191692 0.414648 C\n0.952836 0.808308 0.585352 C\n0.452836 0.808308 0.914648 C\n0.952836 0.691692 0.085352 C\n0.547164 0.191692 0.085352 C\n0.047164 0.308308 0.914648 C\n0.547164 0.308308 0.585352 C\n0.452836 0.691692 0.414648 C\n0.429092 0.462658 0.128744 C\n0.570908 0.537342 0.871256 C\n0.070908 0.537342 0.628744 C\n0.570908 0.962658 0.371256 C\n0.929092 0.462658 0.371256 C\n0.429092 0.037342 0.628744 C\n0.929092 0.037342 0.871256 C\n0.070908 0.962658 0.128744 C\n0.489823 0.288101 0.132898 N\n0.510177 0.711899 0.867102 N\n0.010177 0.711899 0.632898 N\n0.510177 0.788101 0.367102 N\n0.989823 0.288101 0.367102 N\n0.489823 0.211899 0.632898 N\n0.989823 0.211899 0.867102 N\n0.010177 0.788101 0.132898 N\n0.072968 0.008870 0.403872 N\n0.927032 0.991130 0.596128 N\n0.427032 0.991130 0.903872 N\n0.927032 0.508870 0.096128 N\n0.572968 0.008870 0.096128 N\n0.072968 0.491130 0.903872 N\n0.572968 0.491130 0.596128 N\n0.427032 0.508870 0.403872 N\n0.110758 0.043901 0.182372 N\n0.889242 0.956099 0.817628 N\n0.389242 0.956099 0.682372 N\n0.889242 0.543901 0.317628 N\n0.610758 0.043901 0.317628 N\n0.110758 0.456099 0.682372 N\n0.610758 0.456099 0.817628 N\n0.389242 0.543901 0.182372 N\n0.092110 0.060025 0.080477 N\n0.907890 0.939975 0.919523 N\n0.407890 0.939975 0.580477 N\n0.907890 0.560025 0.419523 N\n0.592110 0.060025 0.419523 N\n0.092110 0.439975 0.580477 N\n0.592110 0.439975 0.919523 N\n0.407890 0.560025 0.080477 N\n0.078507 0.257062 0.467852 N\n0.921493 0.742938 0.532148 N\n0.421493 0.742938 0.967852 N\n0.921493 0.757062 0.032148 N\n0.578507 0.257062 0.032148 N\n0.078507 0.242938 0.967852 N\n0.578507 0.242938 0.532148 N\n0.421493 0.757062 0.467852 N\n0.315437 0.307402 0.288555 O\n0.684563 0.692598 0.711445 O\n0.184563 0.692598 0.788555 O\n0.684563 0.807402 0.211445 O\n0.815437 0.307402 0.211445 O\n0.315437 0.192598 0.788555 O\n0.815437 0.192598 0.711445 O\n0.184563 0.807402 0.288555 O\n",
"nsites": 132,
"nelements": 5,
"elements": [
"H",
"Pd",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pd",
"density": 1.8697818671594832,
"density_atomic": 0.10844209561176407,
"volume": 1217.2394793307583,
"volume_molar": 5.553323850877982,
"formula_full": "H64 Pd4 C16 N40 O8",
"formula_reduced": "H16PdC4(N5O)2",
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"energy": -821.80750485,
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"updated_at": "2021-11-28T01:34:31.529000Z",
"spacegroup": 61
},
{
"id": "mp-1026793",
"created_at": "2022-09-04T14:40:27.277868Z",
"structure_string": "Li1 Mg14 Cr1\n1.0\n6.356621 -0.017908 0.000000\n-3.193819 5.531857 0.000000\n0.000000 0.000000 10.099106\nLi Mg Cr\n1 14 1\ndirect\n0.168007 0.334003 0.125000 Li\n0.168045 0.334022 0.625000 Mg\n0.167573 0.833786 0.625000 Mg\n0.666518 0.334104 0.125000 Mg\n0.666191 0.333340 0.625000 Mg\n0.666518 0.832413 0.125000 Mg\n0.666191 0.832850 0.625000 Mg\n0.328996 0.162114 0.369277 Mg\n0.328996 0.162114 0.880723 Mg\n0.328996 0.666883 0.369277 Mg\n0.328996 0.666883 0.880723 Mg\n0.834866 0.167434 0.375092 Mg\n0.834866 0.167434 0.874908 Mg\n0.839097 0.669549 0.370688 Mg\n0.839097 0.669549 0.879312 Mg\n0.167045 0.833522 0.125000 Cr\n",
"nsites": 16,
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"elements": [
"Li",
"Mg",
"Cr"
],
"chemical_system": "Cr-Li-Mg",
"density": 1.8697094594465187,
"density_atomic": 0.04512806931131854,
"volume": 354.54652158112714,
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"formula_full": "Li1 Mg14 Cr1",
"formula_reduced": "LiMg14Cr",
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"energy": -32.82812675,
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"updated_at": "2021-11-28T01:34:52.162000Z",
"spacegroup": 38
},
{
"id": "mp-558463",
"created_at": "2022-09-04T14:47:11.142826Z",
"structure_string": "Na4 Te4 H48 C12 O12\n1.0\n4.295697 -7.440365 0.000000\n4.295697 7.440365 0.000000\n0.000000 0.000000 13.713291\nNa Te H C O\n4 4 48 12 12\ndirect\n0.000000 0.000000 0.250000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.851558 Te\n0.666667 0.333333 0.148442 Te\n0.333333 0.666667 0.648442 Te\n0.666667 0.333333 0.351558 Te\n0.691085 0.546230 0.549543 H\n0.308915 0.453770 0.450457 H\n0.144855 0.453770 0.049543 H\n0.639985 0.908853 0.104299 H\n0.360015 0.091147 0.895701 H\n0.546230 0.855145 0.450457 H\n0.144855 0.691085 0.450457 H\n0.287938 0.822534 0.178979 H\n0.177466 0.465403 0.178979 H\n0.731132 0.639985 0.895701 H\n0.177466 0.712062 0.321021 H\n0.465403 0.287938 0.821021 H\n0.091147 0.731132 0.104299 H\n0.908853 0.639985 0.604299 H\n0.731132 0.091147 0.604299 H\n0.268868 0.360015 0.104299 H\n0.453770 0.144855 0.549543 H\n0.712062 0.534597 0.678979 H\n0.360015 0.268868 0.604299 H\n0.534597 0.712062 0.178979 H\n0.691085 0.144855 0.950457 H\n0.767733 0.108127 0.368560 H\n0.659606 0.891873 0.868560 H\n0.534597 0.822534 0.321021 H\n0.340394 0.108127 0.131440 H\n0.340394 0.232267 0.368560 H\n0.891873 0.659606 0.368560 H\n0.268868 0.908853 0.395701 H\n0.091147 0.360015 0.395701 H\n0.108127 0.767733 0.868560 H\n0.232267 0.891873 0.631440 H\n0.891873 0.232267 0.131440 H\n0.855145 0.308915 0.549543 H\n0.465403 0.177466 0.678979 H\n0.822534 0.287938 0.678979 H\n0.308915 0.855145 0.049543 H\n0.767733 0.659606 0.131440 H\n0.855145 0.546230 0.950457 H\n0.232267 0.340394 0.868560 H\n0.659606 0.767733 0.631440 H\n0.453770 0.308915 0.950457 H\n0.287938 0.465403 0.321021 H\n0.108127 0.340394 0.631440 H\n0.822534 0.534597 0.821021 H\n0.639985 0.731132 0.395701 H\n0.546230 0.691085 0.049543 H\n0.712062 0.177466 0.821021 H\n0.908853 0.268868 0.895701 H\n0.381851 0.154288 0.613782 C\n0.772437 0.618149 0.613782 C\n0.227563 0.845712 0.113782 C\n0.154288 0.381851 0.113782 C\n0.618149 0.845712 0.386218 C\n0.154288 0.772437 0.386218 C\n0.227563 0.381851 0.386218 C\n0.381851 0.227563 0.886218 C\n0.772437 0.154288 0.886218 C\n0.845712 0.227563 0.613782 C\n0.845712 0.618149 0.886218 C\n0.618149 0.772437 0.113782 C\n0.208782 0.994838 0.624633 O\n0.791218 0.786056 0.124633 O\n0.005162 0.791218 0.875367 O\n0.994838 0.208782 0.124633 O\n0.786056 0.791218 0.624633 O\n0.786056 0.994838 0.875367 O\n0.213944 0.208782 0.375367 O\n0.213944 0.005162 0.124633 O\n0.005162 0.213944 0.624633 O\n0.208782 0.213944 0.875367 O\n0.791218 0.005162 0.375367 O\n0.994838 0.786056 0.375367 O\n",
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"elements": [
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"chemical_system": "C-H-Na-O-Te",
"density": 1.8694148544195834,
"density_atomic": 0.0912620915471573,
"volume": 876.5961709157422,
"volume_molar": 6.598731913664523,
"formula_full": "Na4 Te4 H48 C12 O12",
"formula_reduced": "NaTeH12(CO)3",
"formula_anonymous": "ABC3D3E12",
"energy": -401.36772892,
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"spacegroup": 163
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{
"id": "mp-728124",
"created_at": "2022-09-04T14:43:36.452756Z",
"structure_string": "Zn2 Cr2 H30 N10 Cl8 F2\n1.0\n4.014513 -8.764464 0.000000\n4.014513 8.764464 0.000000\n0.000000 0.000000 9.174350\nZn Cr H N Cl F\n2 2 30 10 8 2\ndirect\n0.111123 0.888877 0.477779 Zn\n0.888877 0.111123 0.977779 Zn\n0.399406 0.600594 0.579213 Cr\n0.600594 0.399406 0.079213 Cr\n0.720568 0.703696 0.636717 H\n0.296304 0.279432 0.636717 H\n0.279432 0.296304 0.136717 H\n0.703696 0.720568 0.136717 H\n0.617562 0.662874 0.794311 H\n0.337126 0.382438 0.794311 H\n0.382438 0.337126 0.294311 H\n0.662874 0.617562 0.294311 H\n0.720242 0.860570 0.707426 H\n0.139430 0.279758 0.707426 H\n0.279758 0.139430 0.207426 H\n0.860570 0.720242 0.207426 H\n0.217503 0.578225 0.814203 H\n0.421775 0.782497 0.814203 H\n0.782497 0.421775 0.314203 H\n0.578225 0.217503 0.314203 H\n0.260152 0.739848 0.706886 H\n0.739848 0.260152 0.206886 H\n0.142604 0.418869 0.371723 H\n0.581131 0.857396 0.371723 H\n0.857396 0.581131 0.871723 H\n0.418869 0.142604 0.871723 H\n0.130715 0.566645 0.446156 H\n0.433355 0.869285 0.446156 H\n0.869285 0.433355 0.946156 H\n0.566645 0.130715 0.946156 H\n0.038736 0.373322 0.530556 H\n0.626678 0.961264 0.530556 H\n0.961264 0.626678 0.030556 H\n0.373322 0.038736 0.030556 H\n0.641797 0.722184 0.693428 N\n0.277816 0.358203 0.693428 N\n0.358203 0.277816 0.193428 N\n0.722184 0.641797 0.193428 N\n0.314721 0.685279 0.747832 N\n0.685279 0.314721 0.247832 N\n0.149102 0.475079 0.468747 N\n0.524921 0.850898 0.468747 N\n0.850898 0.524921 0.968747 N\n0.475079 0.149102 0.968747 N\n0.179311 0.820689 0.255603 Cl\n0.820689 0.179311 0.755603 Cl\n0.984354 0.015646 0.435108 Cl\n0.015646 0.984354 0.935108 Cl\n0.913025 0.608766 0.588420 Cl\n0.391234 0.086975 0.588420 Cl\n0.086975 0.391234 0.088420 Cl\n0.608766 0.913025 0.088420 Cl\n0.475952 0.524048 0.429304 F\n0.524048 0.475952 0.929304 F\n",
"nsites": 54,
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"formula_full": "Zn2 Cr2 H30 N10 Cl8 F2",
"formula_reduced": "ZnCrH15N5Cl4F",
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"energy": -274.51043149000003,
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"updated_at": "2021-11-28T01:36:17.881000Z",
"spacegroup": 36
},
{
"id": "mp-1028230",
"created_at": "2022-09-04T14:39:44.400210Z",
"structure_string": "Mg14 Al1 B1\n1.0\n6.182916 -0.016780 0.000000\n-3.105990 5.379732 0.000000\n0.000000 0.000000 10.113546\nMg Al B\n14 1 1\ndirect\n0.170977 0.335488 0.625000 Mg\n0.170450 0.835225 0.625000 Mg\n0.675122 0.334991 0.125000 Mg\n0.665056 0.333631 0.625000 Mg\n0.675122 0.840129 0.125000 Mg\n0.665056 0.831425 0.625000 Mg\n0.325249 0.157424 0.358429 Mg\n0.325249 0.157424 0.891571 Mg\n0.325249 0.667825 0.358429 Mg\n0.325249 0.667825 0.891571 Mg\n0.835442 0.167722 0.375975 Mg\n0.835442 0.167722 0.874025 Mg\n0.841114 0.670558 0.366370 Mg\n0.841114 0.670558 0.883630 Mg\n0.159581 0.329790 0.125000 Al\n0.164526 0.832263 0.125000 B\n",
"nsites": 16,
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"elements": [
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