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{
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{
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"structure_string": "Zr4 Mn8 Ag16 Mo24 O96\n1.0\n5.488457 0.000000 0.000000\n0.000000 19.317855 0.000000\n0.000000 0.000000 21.818844\nZr Mn Ag Mo O\n4 8 16 24 96\ndirect\n0.649417 0.000275 0.632124 Zr\n0.850583 0.999725 0.132124 Zr\n0.350583 0.500275 0.867876 Zr\n0.149417 0.499725 0.367876 Zr\n0.483590 0.962466 0.882901 Mn\n0.521738 0.266944 0.220034 Mn\n0.478262 0.766944 0.279966 Mn\n0.016410 0.037534 0.382901 Mn\n0.021738 0.233056 0.779966 Mn\n0.983590 0.537534 0.117099 Mn\n0.978262 0.733056 0.720034 Mn\n0.516410 0.462466 0.617099 Mn\n0.487453 0.787324 0.810492 Ag\n0.006890 0.220943 0.458860 Ag\n0.010128 0.223474 0.957127 Ag\n0.498474 0.921072 0.383905 Ag\n0.501526 0.421072 0.116095 Ag\n0.989872 0.723474 0.542873 Ag\n0.510128 0.276526 0.042873 Ag\n0.993110 0.720943 0.041140 Ag\n0.012547 0.212676 0.310492 Ag\n0.998474 0.578928 0.616095 Ag\n0.001526 0.078928 0.883905 Ag\n0.987453 0.712676 0.189508 Ag\n0.506890 0.279057 0.541140 Ag\n0.493110 0.779057 0.958860 Ag\n0.489872 0.776526 0.457127 Ag\n0.512547 0.287324 0.689508 Ag\n0.003637 0.175337 0.625311 Mo\n0.466054 0.813130 0.635178 Mo\n0.503637 0.324663 0.374689 Mo\n0.502383 0.092499 0.999850 Mo\n0.988372 0.396570 0.229401 Mo\n0.457681 0.586514 0.223576 Mo\n0.997617 0.907501 0.499850 Mo\n0.957681 0.913486 0.776424 Mo\n0.497617 0.592499 0.500150 Mo\n0.011628 0.896570 0.270599 Mo\n0.042319 0.413486 0.723576 Mo\n0.511628 0.603430 0.729401 Mo\n0.491638 0.086439 0.484488 Mo\n0.991638 0.413561 0.515512 Mo\n0.496363 0.824663 0.125311 Mo\n0.966054 0.686870 0.364822 Mo\n0.508362 0.586439 0.015512 Mo\n0.488372 0.103430 0.770599 Mo\n0.533946 0.313130 0.864822 Mo\n0.002383 0.407501 0.000150 Mo\n0.542319 0.086514 0.276424 Mo\n0.008362 0.913561 0.984488 Mo\n0.033946 0.186870 0.135178 Mo\n0.996363 0.675337 0.874689 Mo\n0.240851 0.368848 0.043711 O\n0.304808 0.159770 0.025019 O\n0.048958 0.957103 0.059573 O\n0.951042 0.457103 0.440427 O\n0.831562 0.466253 0.681740 O\n0.121989 0.454093 0.933383 O\n0.740851 0.131152 0.956289 O\n0.942674 0.591426 0.364751 O\n0.892016 0.333086 0.740174 O\n0.668438 0.533747 0.181740 O\n0.695066 0.317349 0.439994 O\n0.442674 0.908574 0.635249 O\n0.867929 0.952333 0.325595 O\n0.684766 0.031294 0.439522 O\n0.621989 0.045907 0.066617 O\n0.195192 0.840230 0.525019 O\n0.168438 0.966253 0.818260 O\n0.939595 0.447040 0.299323 O\n0.853736 0.207980 0.201453 O\n0.367929 0.547667 0.674405 O\n0.439595 0.052960 0.700677 O\n0.632071 0.047667 0.825595 O\n0.139139 0.717867 0.427520 O\n0.451042 0.042897 0.559573 O\n0.132071 0.452333 0.174405 O\n0.548958 0.542897 0.940427 O\n0.639139 0.782133 0.572480 O\n0.304934 0.817349 0.060006 O\n0.184766 0.468706 0.560478 O\n0.783184 0.638049 0.692836 O\n0.330779 0.037526 0.947858 O\n0.337977 0.663512 0.006096 O\n0.695668 0.894322 0.824188 O\n0.195066 0.182651 0.560006 O\n0.216816 0.138049 0.807164 O\n0.779167 0.606539 0.059821 O\n0.557326 0.408574 0.864751 O\n0.720833 0.393461 0.559821 O\n0.317739 0.234428 0.141711 O\n0.353736 0.292020 0.798547 O\n0.820669 0.701590 0.807961 O\n0.259149 0.631152 0.543711 O\n0.220833 0.106539 0.440179 O\n0.679331 0.298410 0.307961 O\n0.804808 0.340230 0.974981 O\n0.878011 0.954093 0.566617 O\n0.882385 0.087246 0.632383 O\n0.646264 0.792020 0.701453 O\n0.057326 0.091426 0.135249 O\n0.738369 0.763628 0.117277 O\n0.662023 0.163512 0.493904 O\n0.861173 0.956770 0.706479 O\n0.804934 0.682651 0.939994 O\n0.138827 0.456770 0.793521 O\n0.695192 0.659770 0.474981 O\n0.560405 0.552960 0.799323 O\n0.300431 0.671143 0.745603 O\n0.860861 0.217867 0.072480 O\n0.830779 0.462474 0.052142 O\n0.800431 0.828857 0.254397 O\n0.107984 0.833086 0.759826 O\n0.182261 0.765572 0.641711 O\n0.331562 0.033747 0.318260 O\n0.060405 0.947040 0.200677 O\n0.638827 0.043230 0.206479 O\n0.195668 0.605678 0.175812 O\n0.304332 0.394322 0.675812 O\n0.761631 0.236372 0.617277 O\n0.682261 0.734428 0.358289 O\n0.378011 0.545907 0.433383 O\n0.261631 0.263628 0.382723 O\n0.283184 0.861951 0.307164 O\n0.146264 0.707980 0.298547 O\n0.169221 0.962474 0.447858 O\n0.817739 0.265572 0.858289 O\n0.320669 0.798410 0.192039 O\n0.759149 0.868848 0.456289 O\n0.162023 0.336488 0.506096 O\n0.238369 0.736372 0.882723 O\n0.279167 0.893461 0.940179 O\n0.361173 0.543230 0.293521 O\n0.360861 0.282133 0.927520 O\n0.179331 0.201590 0.692039 O\n0.837977 0.836488 0.993904 O\n0.392016 0.166914 0.259826 O\n0.669221 0.537526 0.552142 O\n0.199569 0.328857 0.245603 O\n0.617615 0.912754 0.132383 O\n0.315234 0.531294 0.060478 O\n0.607984 0.666914 0.240174 O\n0.815234 0.968706 0.939522 O\n0.716816 0.361951 0.192836 O\n0.382385 0.412754 0.367617 O\n0.117615 0.587246 0.867617 O\n0.804332 0.105678 0.324188 O\n0.699569 0.171143 0.754397 O\n",
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{
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"structure_string": "Ca2 Al4 Si4 H8 O20\n1.0\n2.955024 -4.995468 0.000000\n2.955024 4.995468 0.000000\n0.000000 0.000000 14.066256\nCa Al Si H O\n2 4 4 8 20\ndirect\n0.897035 0.102965 0.250000 Ca\n0.102965 0.897035 0.750000 Ca\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.242595 0.757405 0.350429 Si\n0.757405 0.242595 0.649571 Si\n0.242595 0.757405 0.149571 Si\n0.757405 0.242595 0.850429 Si\n0.517634 0.482366 0.305499 H\n0.482366 0.517634 0.694501 H\n0.517634 0.482366 0.194501 H\n0.482366 0.517634 0.805499 H\n0.667583 0.332417 0.387450 H\n0.332417 0.667583 0.612550 H\n0.667583 0.332417 0.112550 H\n0.332417 0.667583 0.887450 H\n0.154308 0.845692 0.250000 O\n0.845692 0.154308 0.750000 O\n0.560783 0.905836 0.365594 O\n0.905836 0.560783 0.634406 O\n0.560783 0.905836 0.134406 O\n0.905836 0.560783 0.865594 O\n0.439217 0.094164 0.634406 O\n0.094164 0.439217 0.365594 O\n0.439217 0.094164 0.865594 O\n0.094164 0.439217 0.134406 O\n0.145858 0.854142 0.446014 O\n0.854142 0.145858 0.553986 O\n0.145858 0.854142 0.053986 O\n0.854142 0.145858 0.946014 O\n0.647347 0.352653 0.454959 O\n0.352653 0.647347 0.545041 O\n0.647347 0.352653 0.045041 O\n0.352653 0.647347 0.954959 O\n0.576948 0.423052 0.250000 O\n0.423052 0.576948 0.750000 O\n",
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{
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"structure_string": "K32 Nb16 Se88 O8\n1.0\n14.132398 0.000000 0.000000\n0.000000 16.395898 0.000000\n0.000000 0.000000 18.982246\nK Nb Se O\n32 16 88 8\ndirect\n0.234706 0.907293 0.803974 K\n0.977607 0.374448 0.404479 K\n0.747384 0.675105 0.547486 K\n0.252616 0.324895 0.452514 K\n0.765294 0.592707 0.303974 K\n0.522393 0.874448 0.595521 K\n0.022393 0.125552 0.904479 K\n0.747384 0.175105 0.952514 K\n0.765294 0.092707 0.196026 K\n0.022393 0.625552 0.595521 K\n0.265294 0.907293 0.303974 K\n0.095690 0.084305 0.622667 K\n0.595690 0.415695 0.622667 K\n0.404310 0.084305 0.122667 K\n0.522393 0.374448 0.904479 K\n0.752616 0.175105 0.452514 K\n0.752616 0.675105 0.047486 K\n0.265294 0.407293 0.196026 K\n0.252616 0.824895 0.047486 K\n0.904310 0.415695 0.122667 K\n0.247384 0.824895 0.547486 K\n0.477607 0.125552 0.404479 K\n0.904310 0.915695 0.377333 K\n0.977607 0.874448 0.095521 K\n0.734706 0.092707 0.696026 K\n0.477607 0.625552 0.095521 K\n0.095690 0.584305 0.877333 K\n0.247384 0.324895 0.952514 K\n0.734706 0.592707 0.803974 K\n0.595690 0.915695 0.877333 K\n0.404310 0.584305 0.377333 K\n0.234706 0.407293 0.696026 K\n0.106874 0.172298 0.324263 Nb\n0.106874 0.672298 0.175737 Nb\n0.606874 0.327702 0.324263 Nb\n0.075003 0.623104 0.370750 Nb\n0.424997 0.123104 0.629250 Nb\n0.893126 0.827702 0.675737 Nb\n0.575003 0.376896 0.129250 Nb\n0.606874 0.827702 0.175737 Nb\n0.075003 0.123104 0.129250 Nb\n0.893126 0.327702 0.824263 Nb\n0.393126 0.672298 0.675737 Nb\n0.575003 0.876896 0.370750 Nb\n0.393126 0.172298 0.824263 Nb\n0.424997 0.623104 0.870750 Nb\n0.924997 0.376896 0.629250 Nb\n0.924997 0.876896 0.870750 Nb\n0.775425 0.803722 0.780945 Se\n0.767873 0.974155 0.523593 Se\n0.075009 0.362491 0.827169 Se\n0.224575 0.696278 0.280945 Se\n0.668317 0.012054 0.354521 Se\n0.776870 0.887681 0.182751 Se\n0.724575 0.303722 0.219055 Se\n0.199377 0.150449 0.028988 Se\n0.403965 0.780653 0.885818 Se\n0.447337 0.521881 0.764480 Se\n0.924991 0.137509 0.327169 Se\n0.918972 0.429833 0.933699 Se\n0.831683 0.012054 0.854521 Se\n0.947337 0.478119 0.735520 Se\n0.066730 0.404824 0.564195 Se\n0.581028 0.929833 0.066301 Se\n0.199377 0.650449 0.471012 Se\n0.232127 0.525845 0.023593 Se\n0.403965 0.280653 0.614182 Se\n0.276870 0.112319 0.317249 Se\n0.418972 0.070167 0.933699 Se\n0.489712 0.776517 0.277654 Se\n0.331683 0.487946 0.854521 Se\n0.918972 0.929833 0.566301 Se\n0.732127 0.474155 0.476407 Se\n0.933270 0.595176 0.435805 Se\n0.267873 0.025845 0.976407 Se\n0.433270 0.904824 0.435805 Se\n0.275425 0.696278 0.780945 Se\n0.052663 0.521881 0.264480 Se\n0.552663 0.478119 0.235520 Se\n0.300623 0.650449 0.971012 Se\n0.267873 0.525845 0.523593 Se\n0.081028 0.070167 0.433699 Se\n0.075009 0.862491 0.672831 Se\n0.723130 0.387681 0.817249 Se\n0.223130 0.112319 0.817249 Se\n0.489712 0.276517 0.222346 Se\n0.331683 0.987946 0.645479 Se\n0.903965 0.719347 0.885818 Se\n0.010288 0.776517 0.777654 Se\n0.010288 0.276517 0.722346 Se\n0.767873 0.474155 0.976407 Se\n0.224575 0.196278 0.219055 Se\n0.596035 0.719347 0.385818 Se\n0.724575 0.803722 0.280945 Se\n0.418972 0.570167 0.566301 Se\n0.732127 0.974155 0.023593 Se\n0.096035 0.280653 0.114182 Se\n0.275425 0.196278 0.719055 Se\n0.699377 0.349551 0.028988 Se\n0.447337 0.021881 0.735520 Se\n0.989712 0.723483 0.277654 Se\n0.300623 0.150449 0.528988 Se\n0.510288 0.223483 0.722346 Se\n0.566730 0.595176 0.935805 Se\n0.552663 0.978119 0.264480 Se\n0.510288 0.723483 0.777654 Se\n0.775425 0.303722 0.719055 Se\n0.699377 0.849551 0.471012 Se\n0.052663 0.021881 0.235520 Se\n0.276870 0.612319 0.182751 Se\n0.232127 0.025845 0.476407 Se\n0.223130 0.612319 0.682751 Se\n0.933270 0.095176 0.064195 Se\n0.831683 0.512054 0.645479 Se\n0.168317 0.987946 0.145479 Se\n0.776870 0.387681 0.317249 Se\n0.581028 0.429833 0.433699 Se\n0.066730 0.904824 0.935805 Se\n0.424991 0.862491 0.172831 Se\n0.723130 0.887681 0.682751 Se\n0.424991 0.362491 0.327169 Se\n0.575009 0.137509 0.827169 Se\n0.566730 0.095176 0.564195 Se\n0.575009 0.637509 0.672831 Se\n0.800623 0.349551 0.528988 Se\n0.989712 0.223483 0.222346 Se\n0.081028 0.570167 0.066301 Se\n0.924991 0.637509 0.172831 Se\n0.596035 0.219347 0.114182 Se\n0.668317 0.512054 0.145479 Se\n0.433270 0.404824 0.064195 Se\n0.903965 0.219347 0.614182 Se\n0.096035 0.780653 0.385818 Se\n0.800623 0.849551 0.971012 Se\n0.947337 0.978119 0.764480 Se\n0.168317 0.487946 0.354521 Se\n0.616111 0.735470 0.126594 O\n0.383889 0.264530 0.873406 O\n0.116111 0.764530 0.126594 O\n0.116111 0.264530 0.373406 O\n0.883889 0.735470 0.626594 O\n0.383889 0.764530 0.626594 O\n0.616111 0.235470 0.373406 O\n0.883889 0.235470 0.873406 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"K",
"Nb",
"Se",
"O"
],
"chemical_system": "K-Nb-O-Se",
"density": 3.7051169771502384,
"density_atomic": 0.03273888069147587,
"volume": 4398.439927040416,
"volume_molar": 18.394461364612162,
"formula_full": "K32 Nb16 Se88 O8",
"formula_reduced": "K4Nb2Se11O",
"formula_anonymous": "AB2C4D11",
"energy": -726.1823413000001,
"energy_per_atom": -5.042932925694445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -679.1503413,
"band_gap": 1.1649999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009555,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.720000Z",
"spacegroup": 61
},
{
"id": "mp-1220764",
"created_at": "2022-09-04T14:40:41.624098Z",
"structure_string": "Na4 Hf4 Sc4 O16\n1.0\n3.186738 0.000000 0.000000\n0.000000 9.595714 0.000000\n0.000000 0.000000 11.309295\nNa Hf Sc O\n4 4 4 16\ndirect\n0.500000 0.255608 0.900057 Na\n0.500000 0.755608 0.099943 Na\n0.000000 0.743395 0.599248 Na\n0.000000 0.243395 0.400752 Na\n0.000000 0.566719 0.361371 Hf\n0.000000 0.066719 0.638629 Hf\n0.000000 0.579828 0.855349 Hf\n0.000000 0.079828 0.144651 Hf\n0.500000 0.431496 0.137758 Sc\n0.500000 0.931496 0.862242 Sc\n0.500000 0.420781 0.643135 Sc\n0.500000 0.920781 0.356865 Sc\n0.500000 0.203440 0.597281 O\n0.500000 0.703440 0.402719 O\n0.000000 0.790165 0.902842 O\n0.000000 0.290165 0.097158 O\n0.500000 0.117724 0.264818 O\n0.500000 0.617724 0.735182 O\n0.000000 0.887457 0.232459 O\n0.000000 0.387457 0.767541 O\n0.500000 0.427285 0.326213 O\n0.500000 0.927285 0.673787 O\n0.000000 0.573623 0.178554 O\n0.000000 0.073623 0.821446 O\n0.500000 0.021606 0.035560 O\n0.500000 0.521606 0.964440 O\n0.000000 0.980871 0.468860 O\n0.000000 0.480871 0.531140 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Hf",
"Sc",
"O"
],
"chemical_system": "Hf-Na-O-Sc",
"density": 5.962359758613082,
"density_atomic": 0.08096528411753934,
"volume": 345.82723083330006,
"volume_molar": 7.437929509711232,
"formula_full": "Na4 Hf4 Sc4 O16",
"formula_reduced": "NaHfScO4",
"formula_anonymous": "ABCD4",
"energy": -249.05028539,
"energy_per_atom": -8.894653049642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -238.05828539000004,
"band_gap": 4.106,
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"total_magnetization": 0.0025392,
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"updated_at": "2021-11-28T01:35:08.128000Z",
"spacegroup": 26
}
]
}