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{
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"structure_string": "K4 Yb4 S8 O40\n1.0\n8.294752 0.000000 0.000000\n0.000000 9.978487 0.000000\n0.000000 1.514428 10.857776\nK Yb S O\n4 4 8 40\ndirect\n0.264592 0.910414 0.134166 K\n0.735408 0.089586 0.865834 K\n0.764592 0.589586 0.865834 K\n0.235408 0.410414 0.134166 K\n0.760051 0.971553 0.314737 Yb\n0.239949 0.028447 0.685263 Yb\n0.260051 0.528447 0.685263 Yb\n0.739949 0.471553 0.314737 Yb\n0.641733 0.690718 0.531833 S\n0.358267 0.309282 0.468167 S\n0.141733 0.809282 0.468167 S\n0.858267 0.190718 0.531833 S\n0.774459 0.790797 0.112299 S\n0.225541 0.209203 0.887701 S\n0.274459 0.709203 0.887701 S\n0.725541 0.290797 0.112299 S\n0.623212 0.848735 0.159494 O\n0.376788 0.151265 0.840506 O\n0.123212 0.651265 0.840506 O\n0.876788 0.348735 0.159494 O\n0.912651 0.848469 0.175073 O\n0.087349 0.151531 0.824927 O\n0.412651 0.651531 0.824927 O\n0.587349 0.348469 0.175073 O\n0.983596 0.875510 0.428556 O\n0.016404 0.124490 0.571444 O\n0.483596 0.624490 0.571444 O\n0.516404 0.375510 0.428556 O\n0.610509 0.806439 0.434563 O\n0.389491 0.193561 0.565437 O\n0.110509 0.693561 0.565437 O\n0.889491 0.306439 0.434563 O\n0.284600 0.674832 0.022293 O\n0.715400 0.325168 0.977707 O\n0.784600 0.825168 0.977707 O\n0.215400 0.174832 0.022293 O\n0.473622 0.565835 0.280451 O\n0.526378 0.434165 0.719549 O\n0.973622 0.934165 0.719549 O\n0.026378 0.065835 0.280451 O\n0.713256 0.738513 0.641187 O\n0.286744 0.261487 0.358813 O\n0.213256 0.761487 0.358813 O\n0.786744 0.238513 0.641187 O\n0.745818 0.591349 0.481712 O\n0.254182 0.408651 0.518288 O\n0.245818 0.908651 0.518288 O\n0.754182 0.091349 0.481712 O\n0.772182 0.640406 0.146461 O\n0.227818 0.359594 0.853539 O\n0.272182 0.859594 0.853539 O\n0.727818 0.140406 0.146461 O\n0.528836 0.968392 0.701140 O\n0.471164 0.031608 0.298860 O\n0.028836 0.531608 0.298860 O\n0.971164 0.468392 0.701140 O\n",
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{
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"structure_string": "Li8 Sn4 P8 O28\n1.0\n5.101634 0.000000 0.000000\n0.000000 9.096998 0.000000\n0.000000 6.988493 13.470919\nLi Sn P O\n8 4 8 28\ndirect\n0.707014 0.504059 0.927221 Li\n0.228597 0.090627 0.789455 Li\n0.728597 0.909373 0.710545 Li\n0.207014 0.495941 0.572779 Li\n0.792986 0.504059 0.427221 Li\n0.271403 0.090627 0.289455 Li\n0.771403 0.909373 0.210545 Li\n0.292986 0.495941 0.072779 Li\n0.753142 0.799984 0.982952 Sn\n0.746858 0.799984 0.482952 Sn\n0.253142 0.200016 0.517048 Sn\n0.246858 0.200016 0.017048 Sn\n0.747682 0.203404 0.869764 P\n0.214755 0.707357 0.839623 P\n0.247682 0.796596 0.630236 P\n0.714755 0.292643 0.660377 P\n0.285245 0.707357 0.339623 P\n0.752318 0.203404 0.369764 P\n0.785245 0.292643 0.160377 P\n0.252318 0.796596 0.130236 P\n0.841053 0.296531 0.927145 O\n0.459210 0.150919 0.887551 O\n0.321096 0.552472 0.928043 O\n0.913078 0.719812 0.843621 O\n0.929752 0.054069 0.891970 O\n0.784605 0.331878 0.754134 O\n0.357514 0.867092 0.819425 O\n0.284605 0.668122 0.745866 O\n0.821096 0.447528 0.571957 O\n0.857514 0.132908 0.680575 O\n0.959210 0.849081 0.612449 O\n0.341053 0.703469 0.572855 O\n0.429752 0.945931 0.608030 O\n0.413078 0.280188 0.656379 O\n0.586922 0.719812 0.343621 O\n0.570248 0.054069 0.391970 O\n0.658947 0.296531 0.427145 O\n0.040790 0.150919 0.387551 O\n0.142486 0.867092 0.319425 O\n0.178904 0.552472 0.428043 O\n0.715395 0.331878 0.254134 O\n0.642486 0.132908 0.180575 O\n0.215395 0.668122 0.245866 O\n0.070248 0.945931 0.108030 O\n0.086922 0.280188 0.156379 O\n0.678904 0.447528 0.071957 O\n0.540790 0.849081 0.112449 O\n0.158947 0.703469 0.072855 O\n",
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{
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"structure_string": "Ba8 Nb4 V4 O24\n1.0\n8.249945 0.004188 -0.011531\n4.115041 -8.171927 4.120480\n0.011564 0.003592 -8.245345\nBa Nb V O\n8 4 4 24\ndirect\n0.376093 0.749534 0.124283 Ba\n0.125831 0.249513 0.875571 Ba\n0.874557 0.749566 0.625439 Ba\n0.624636 0.249623 0.374101 Ba\n0.625555 0.250466 0.874271 Ba\n0.373856 0.750507 0.624335 Ba\n0.123794 0.250450 0.376021 Ba\n0.875647 0.750398 0.126016 Ba\n0.000005 0.999989 0.499999 Nb\n0.749986 0.500016 0.250007 Nb\n0.500005 0.999993 0.999994 Nb\n0.250001 0.500000 0.750006 Nb\n0.500021 0.999957 0.499972 V\n0.250173 0.499659 0.249819 V\n0.749994 0.500017 0.750007 V\n0.999941 0.000112 0.000053 V\n0.000459 0.999827 0.252826 O\n0.750377 0.500151 0.004239 O\n0.500278 0.000134 0.752854 O\n0.249445 0.499776 0.504064 O\n0.875112 0.249798 0.624940 O\n0.625139 0.749827 0.374956 O\n0.375122 0.249698 0.124839 O\n0.125261 0.749620 0.874844 O\n0.754636 0.000027 0.500383 O\n0.503316 0.499913 0.249261 O\n0.254528 0.999861 0.000304 O\n0.003161 0.500036 0.750456 O\n0.999666 0.999949 0.747078 O\n0.749379 0.500321 0.495985 O\n0.499583 0.000174 0.247295 O\n0.250802 0.499734 0.995693 O\n0.124995 0.750073 0.375043 O\n0.874771 0.250322 0.125100 O\n0.624741 0.750466 0.875193 O\n0.374816 0.250255 0.625094 O\n0.245299 0.000116 0.499692 O\n0.996776 0.499893 0.250648 O\n0.745518 0.000016 0.999631 O\n0.496728 0.500214 0.749686 O\n",
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{
"id": "mp-1203829",
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"structure_string": "Fe8 P6 O30\n1.0\n3.768896 9.969323 0.000000\n-3.768896 9.969323 0.000000\n0.000000 1.389176 7.131389\nFe P O\n8 6 30\ndirect\n0.655947 0.181815 0.653326 Fe\n0.818185 0.344053 0.846674 Fe\n0.344053 0.818185 0.346674 Fe\n0.181815 0.655947 0.153326 Fe\n0.183981 0.155636 0.645780 Fe\n0.844364 0.816019 0.854220 Fe\n0.816019 0.844364 0.354220 Fe\n0.155636 0.183981 0.145780 Fe\n0.462904 0.199530 0.087377 P\n0.800470 0.537096 0.412623 P\n0.537096 0.800470 0.912623 P\n0.199530 0.462904 0.587377 P\n0.878700 0.121300 0.250000 P\n0.121300 0.878700 0.750000 P\n0.652197 0.347803 0.750000 O\n0.347803 0.652197 0.250000 O\n0.046931 0.264401 0.902807 O\n0.735599 0.953069 0.597193 O\n0.953069 0.735599 0.097193 O\n0.264401 0.046931 0.402807 O\n0.227536 0.740007 0.922222 O\n0.259993 0.772464 0.577778 O\n0.772464 0.259993 0.077778 O\n0.740007 0.227536 0.422222 O\n0.389834 0.383919 0.603965 O\n0.616081 0.610166 0.896035 O\n0.610166 0.616081 0.396035 O\n0.383919 0.389834 0.103965 O\n0.429139 0.937868 0.740225 O\n0.062132 0.570861 0.759775 O\n0.570861 0.062132 0.259775 O\n0.937868 0.429139 0.240225 O\n0.614407 0.104605 0.914389 O\n0.895395 0.385593 0.585611 O\n0.385593 0.895395 0.085611 O\n0.104605 0.614407 0.414389 O\n0.062831 0.061837 0.751433 O\n0.938163 0.937169 0.748567 O\n0.937169 0.938163 0.248567 O\n0.061837 0.062831 0.251433 O\n0.223992 0.306897 0.557058 O\n0.693103 0.776008 0.942942 O\n0.776008 0.693103 0.442942 O\n0.306897 0.223992 0.057058 O\n",
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{
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"structure_string": "Cr8 Hg24 O36\n1.0\n7.651295 0.000000 0.000000\n0.000000 8.230853 0.000000\n0.000000 0.000000 20.824141\nCr Hg O\n8 24 36\ndirect\n0.975043 0.586881 0.441028 Cr\n0.298941 0.189807 0.298366 Cr\n0.798941 0.310193 0.701634 Cr\n0.524957 0.413119 0.941028 Cr\n0.475043 0.913119 0.558972 Cr\n0.024957 0.086881 0.058972 Cr\n0.201059 0.810193 0.798366 Cr\n0.701059 0.689807 0.201634 Cr\n0.964454 0.935972 0.639902 Hg\n0.096661 0.785049 0.305471 Hg\n0.591042 0.853219 0.379643 Hg\n0.474174 0.977398 0.954365 Hg\n0.091042 0.646781 0.620357 Hg\n0.709108 0.813357 0.805726 Hg\n0.974174 0.522602 0.045635 Hg\n0.525826 0.477398 0.545635 Hg\n0.790892 0.186643 0.305726 Hg\n0.035546 0.435972 0.860098 Hg\n0.121728 0.245766 0.536052 Hg\n0.209108 0.686643 0.194274 Hg\n0.535546 0.064028 0.139902 Hg\n0.408958 0.353219 0.120357 Hg\n0.621728 0.254234 0.463948 Hg\n0.596661 0.714951 0.694529 Hg\n0.290892 0.313357 0.694274 Hg\n0.464454 0.564028 0.360098 Hg\n0.878272 0.745766 0.963948 Hg\n0.903339 0.285049 0.194529 Hg\n0.908958 0.146781 0.879643 Hg\n0.403339 0.214951 0.805471 Hg\n0.378272 0.754234 0.036052 Hg\n0.025826 0.022602 0.454365 Hg\n0.406553 0.305559 0.354042 O\n0.615019 0.399971 0.012517 O\n0.480061 0.717064 0.595437 O\n0.884981 0.600029 0.512517 O\n0.906553 0.194441 0.645958 O\n0.439770 0.059479 0.267335 O\n0.134156 0.085648 0.333316 O\n0.824803 0.017047 0.051618 O\n0.980061 0.782936 0.404563 O\n0.229609 0.422553 0.602488 O\n0.770391 0.922553 0.897512 O\n0.365844 0.914352 0.833316 O\n0.675197 0.982953 0.551618 O\n0.279525 0.693883 0.740563 O\n0.384981 0.899971 0.487483 O\n0.270391 0.577447 0.102488 O\n0.357395 0.037063 0.603834 O\n0.857395 0.462937 0.396166 O\n0.220475 0.306117 0.240563 O\n0.939770 0.440521 0.732665 O\n0.779525 0.806117 0.259437 O\n0.324803 0.482953 0.948382 O\n0.115019 0.100029 0.987483 O\n0.593447 0.805559 0.145958 O\n0.019939 0.282936 0.095437 O\n0.560230 0.559479 0.232665 O\n0.642605 0.537063 0.896166 O\n0.175197 0.517047 0.448382 O\n0.720475 0.193883 0.759437 O\n0.060230 0.940521 0.767335 O\n0.519939 0.217064 0.904563 O\n0.865844 0.585648 0.166684 O\n0.142605 0.962937 0.103834 O\n0.093447 0.694441 0.854042 O\n0.634156 0.414352 0.666684 O\n0.729609 0.077447 0.397512 O\n",
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{
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"structure_string": "Ce8 W4 O24\n1.0\n5.638625 8.236604 0.000000\n-5.638625 8.236604 0.000000\n0.000000 1.489957 5.337478\nCe W O\n8 4 24\ndirect\n0.617753 0.382247 0.750000 Ce\n0.382247 0.617753 0.250000 Ce\n0.120553 0.879447 0.750000 Ce\n0.879447 0.120553 0.250000 Ce\n0.711985 0.939913 0.890331 Ce\n0.288015 0.060087 0.109669 Ce\n0.060087 0.288015 0.609669 Ce\n0.939913 0.711985 0.390331 Ce\n0.502535 0.819267 0.578740 W\n0.497465 0.180733 0.421260 W\n0.180733 0.497465 0.921260 W\n0.819267 0.502535 0.078740 W\n0.685583 0.146128 0.583358 O\n0.314417 0.853872 0.416642 O\n0.853872 0.314417 0.916642 O\n0.146128 0.685583 0.083358 O\n0.373028 0.813093 0.894351 O\n0.626972 0.186907 0.105649 O\n0.186907 0.626972 0.605649 O\n0.813093 0.373028 0.394351 O\n0.698616 0.786946 0.643100 O\n0.301384 0.213054 0.356900 O\n0.213054 0.301384 0.856900 O\n0.786946 0.698616 0.143100 O\n0.468996 0.037827 0.725712 O\n0.531004 0.962173 0.274288 O\n0.962173 0.531004 0.774288 O\n0.037827 0.468996 0.225712 O\n0.538683 0.623849 0.520657 O\n0.461317 0.376151 0.479343 O\n0.376151 0.461317 0.979343 O\n0.623849 0.538683 0.020657 O\n0.896053 0.928314 0.077934 O\n0.103947 0.071686 0.922066 O\n0.071686 0.103947 0.422066 O\n0.928314 0.896053 0.577934 O\n",
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{
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"id": "mp-706514",
"created_at": "2022-09-04T14:40:14.584477Z",
"structure_string": "H20 C4 S4 O20 F12\n1.0\n8.878054 0.000000 0.000000\n0.000000 7.834883 0.000000\n0.000000 1.369793 10.225900\nH C S O F\n20 4 4 20 12\ndirect\n0.476331 0.867146 0.662773 H\n0.976331 0.632854 0.337227 H\n0.523669 0.132854 0.337227 H\n0.023669 0.367146 0.662773 H\n0.280172 0.910604 0.609766 H\n0.780172 0.589396 0.390234 H\n0.719828 0.089396 0.390234 H\n0.219828 0.410604 0.609766 H\n0.391295 0.834424 0.504721 H\n0.891295 0.665576 0.495279 H\n0.608705 0.165576 0.495279 H\n0.108705 0.334424 0.504721 H\n0.658413 0.895299 0.751412 H\n0.158413 0.604701 0.248588 H\n0.341587 0.104701 0.248588 H\n0.841587 0.395299 0.751412 H\n0.595278 0.700999 0.754899 H\n0.095278 0.799001 0.245101 H\n0.404722 0.299001 0.245101 H\n0.904722 0.200999 0.754899 H\n0.458511 0.263715 0.869253 C\n0.958511 0.236285 0.130747 C\n0.541489 0.736285 0.130747 C\n0.041489 0.763715 0.869253 C\n0.529915 0.372476 0.708366 S\n0.029915 0.127524 0.291634 S\n0.470085 0.627524 0.291634 S\n0.970085 0.872476 0.708366 S\n0.400060 0.464022 0.646845 O\n0.900060 0.035978 0.353155 O\n0.599940 0.535978 0.353155 O\n0.099940 0.964022 0.646845 O\n0.648637 0.488711 0.745924 O\n0.148637 0.011289 0.254076 O\n0.351363 0.511289 0.254076 O\n0.851363 0.988711 0.745924 O\n0.588364 0.230431 0.645219 O\n0.088364 0.269569 0.354781 O\n0.411636 0.769569 0.354781 O\n0.911636 0.730431 0.645219 O\n0.385871 0.904082 0.578431 O\n0.885871 0.595918 0.421569 O\n0.614129 0.095918 0.421569 O\n0.114129 0.404082 0.578431 O\n0.565915 0.824369 0.751405 O\n0.065915 0.675631 0.248595 O\n0.434085 0.175631 0.248595 O\n0.934085 0.324369 0.751405 O\n0.349497 0.149328 0.848831 F\n0.849497 0.350672 0.151169 F\n0.650503 0.850672 0.151169 F\n0.150503 0.649328 0.848831 F\n0.571894 0.179459 0.937992 F\n0.071894 0.320541 0.062008 F\n0.428106 0.820541 0.062008 F\n0.928106 0.679459 0.937992 F\n0.399972 0.381441 0.939555 F\n0.899972 0.118559 0.060445 F\n0.600028 0.618559 0.060445 F\n0.100028 0.881441 0.939555 F\n",
"nsites": 60,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S",
"density": 1.737886384288903,
"density_atomic": 0.0843527821660763,
"volume": 711.2984119702203,
"volume_molar": 7.139231932081893,
"formula_full": "H20 C4 S4 O20 F12",
"formula_reduced": "H5CSO5F3",
"formula_anonymous": "ABC3D5E5",
"energy": -335.64763448,
"energy_per_atom": -5.594127241333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.36363448,
"band_gap": 6.1345,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.951000Z",
"spacegroup": 14
}
]
}