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{
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"results": [
{
"id": "mp-1112952",
"created_at": "2022-09-04T14:40:34.761496Z",
"structure_string": "Cs3 Sb1 Br6\n1.0\n0.000000 6.230334 6.230334\n6.230334 0.000000 6.230334\n6.230334 6.230334 0.000000\nCs Sb Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Sb\n0.773751 0.226249 0.226249 Br\n0.226249 0.226249 0.773751 Br\n0.226249 0.773751 0.773751 Br\n0.226249 0.773751 0.226249 Br\n0.773751 0.226249 0.773751 Br\n0.773751 0.773751 0.226249 Br\n",
"nsites": 10,
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"elements": [
"Cs",
"Sb",
"Br"
],
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"density": 3.4327473215896243,
"density_atomic": 0.02067454767210028,
"volume": 483.68651922163787,
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"formula_full": "Cs3 Sb1 Br6",
"formula_reduced": "Cs3SbBr6",
"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "mp-28948",
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"structure_string": "Cs4 V8 O18\n1.0\n5.854623 0.005709 0.000027\n0.005710 5.854417 -0.000096\n2.930238 2.929805 15.622874\nCs V O\n4 8 18\ndirect\n0.374913 0.857258 0.749900 Cs\n0.875187 0.392859 0.749885 Cs\n0.142851 0.125175 0.249885 Cs\n0.607255 0.624928 0.249898 Cs\n0.119039 0.686538 0.047376 V\n0.915568 0.563527 0.452695 V\n0.436458 0.368907 0.547310 V\n0.313574 0.165691 0.952610 V\n0.631745 0.983722 0.452662 V\n0.833694 0.266135 0.047309 V\n0.016161 0.083779 0.547320 V\n0.733755 0.881775 0.952608 V\n0.750014 0.249980 0.499979 O\n0.000027 0.000027 0.999971 O\n0.613580 0.085949 0.350738 O\n0.137806 0.686509 0.149249 O\n0.035734 0.563242 0.350767 O\n0.712891 0.164284 0.149252 O\n0.914314 0.962900 0.649221 O\n0.835983 0.863584 0.850694 O\n0.436513 0.387793 0.649166 O\n0.313235 0.285811 0.850718 O\n0.354321 0.052319 0.531676 O\n0.396142 0.832697 0.968501 O\n0.113956 0.415954 0.531698 O\n0.635383 0.198849 0.968503 O\n0.948862 0.885337 0.468523 O\n0.802388 0.604327 0.031678 O\n0.582656 0.646137 0.468508 O\n0.165996 0.364004 0.031701 O\n",
"nsites": 30,
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"elements": [
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"V",
"O"
],
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"density_atomic": 0.05602439700706339,
"volume": 535.480997612838,
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"formula_full": "Cs4 V8 O18",
"formula_reduced": "Cs2V4O9",
"formula_anonymous": "A2B4C9",
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"updated_at": "2021-11-28T01:35:11.302000Z",
"spacegroup": 122
},
{
"id": "mp-1522191",
"created_at": "2022-09-04T14:40:34.808584Z",
"structure_string": "K1 Tb1 Pr1 Nb1 O6\n1.0\n0.000000 -4.220808 -4.220808\n4.220808 0.000000 -4.220808\n4.220808 -4.220808 -0.000000\nK Tb Pr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Pr\n-0.000000 0.000000 0.000000 Nb\n0.762830 0.237170 0.237170 O\n0.237170 0.762830 0.762830 O\n0.762830 0.237170 0.762830 O\n0.237170 0.762830 0.237170 O\n0.762830 0.762830 0.237170 O\n0.237170 0.237170 0.762830 O\n",
"nsites": 10,
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"elements": [
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"Tb",
"Pr",
"Nb",
"O"
],
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"density": 5.828136812911709,
"density_atomic": 0.06649411547663078,
"volume": 150.38924765477148,
"volume_molar": 9.056652181675338,
"formula_full": "K1 Tb1 Pr1 Nb1 O6",
"formula_reduced": "KTbPrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.93309398,
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"band_gap": 2.3999,
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"updated_at": "2021-11-28T01:35:04.930000Z",
"spacegroup": 216
},
{
"id": "mp-1520844",
"created_at": "2022-09-04T14:40:42.953547Z",
"structure_string": "K1 Ca1 Y1 W1 O6\n1.0\n0.000000 -4.174876 -4.174876\n4.174876 -0.000000 -4.174876\n4.174876 -4.174876 0.000000\nK Ca Y W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 W\n0.766741 0.233259 0.233259 O\n0.233259 0.766741 0.766741 O\n0.766741 0.233259 0.766741 O\n0.233259 0.766741 0.233259 O\n0.766741 0.766741 0.233259 O\n0.233259 0.233259 0.766741 O\n",
"nsites": 10,
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"elements": [
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"Ca",
"Y",
"W",
"O"
],
"chemical_system": "Ca-K-O-W-Y",
"density": 5.110782604574538,
"density_atomic": 0.06871305564179794,
"volume": 145.532750750165,
"volume_molar": 8.764187102074892,
"formula_full": "K1 Ca1 Y1 W1 O6",
"formula_reduced": "KCaYWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.92747528000001,
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"spacegroup": 216
},
{
"id": "mp-1245238",
"created_at": "2022-09-04T14:40:34.817934Z",
"structure_string": "Zn50 S50\n1.0\n14.123273 0.226211 0.286014\n0.240312 13.447042 0.232048\n0.257141 0.236890 12.754449\nZn S\n50 50\ndirect\n0.574024 0.010807 0.591294 Zn\n0.091946 0.522364 0.782509 Zn\n0.808831 0.247758 0.858386 Zn\n0.626645 0.423627 0.773711 Zn\n0.030240 0.118984 0.475263 Zn\n0.444072 0.085970 0.416198 Zn\n0.728888 0.596216 0.459353 Zn\n0.494178 0.787393 0.230549 Zn\n0.457818 0.297394 0.568598 Zn\n0.797590 0.069688 0.118469 Zn\n0.921131 0.389029 0.493375 Zn\n0.605758 0.931538 0.053943 Zn\n0.889275 0.518629 0.215266 Zn\n0.960219 0.079433 0.707603 Zn\n0.501884 0.689634 0.519771 Zn\n0.599872 0.609907 0.951855 Zn\n0.183223 0.942115 0.611706 Zn\n0.107427 0.846168 0.161799 Zn\n0.094945 0.111095 0.989470 Zn\n0.288320 0.617676 0.261442 Zn\n0.103764 0.371018 0.980076 Zn\n0.499015 0.160096 0.816696 Zn\n0.661342 0.363299 0.402502 Zn\n0.712641 0.997144 0.787575 Zn\n0.446121 0.885932 0.885537 Zn\n0.139160 0.696647 0.002127 Zn\n0.591039 0.782483 0.636778 Zn\n0.511017 0.530059 0.291236 Zn\n0.820357 0.139956 0.435674 Zn\n0.376033 0.378698 0.937637 Zn\n0.066859 0.006588 0.207744 Zn\n0.972610 0.871391 0.590743 Zn\n0.164488 0.314955 0.368497 Zn\n0.267425 0.304904 0.219362 Zn\n0.842583 0.369864 0.986203 Zn\n0.339881 0.857198 0.034078 Zn\n0.639844 0.937001 0.314966 Zn\n0.800091 0.458033 0.795609 Zn\n0.346356 0.903095 0.620097 Zn\n0.016844 0.254470 0.181934 Zn\n0.705358 0.573302 0.649054 Zn\n0.705321 0.749497 0.150435 Zn\n0.226298 0.225710 0.762650 Zn\n0.016293 0.652304 0.342197 Zn\n0.040869 0.346832 0.617205 Zn\n0.459072 0.623063 0.772024 Zn\n0.836835 0.864330 0.253735 Zn\n0.921559 0.659568 0.944032 Zn\n0.174571 0.564228 0.535238 Zn\n0.018163 0.750996 0.730697 Zn\n0.512745 0.956204 0.208132 S\n0.355874 0.221283 0.879320 S\n0.475991 0.202879 0.298846 S\n0.744400 0.237265 0.091191 S\n0.102947 0.348459 0.800224 S\n0.085994 0.961868 0.766072 S\n0.813664 0.620692 0.083144 S\n0.729208 0.513569 0.020211 S\n0.841362 0.081920 0.837458 S\n0.160390 0.646921 0.680998 S\n0.022763 0.784497 0.923497 S\n0.631532 0.673888 0.777754 S\n0.163815 0.239419 0.080227 S\n0.564112 0.742272 0.064452 S\n0.893851 0.544741 0.388911 S\n0.779052 0.030520 0.305407 S\n0.566599 0.000218 0.889623 S\n0.160765 0.535765 0.953802 S\n0.425016 0.547141 0.614665 S\n0.631097 0.256592 0.861913 S\n0.667976 0.512983 0.313391 S\n0.538474 0.442097 0.606375 S\n0.078136 0.176613 0.631367 S\n0.961108 0.406576 0.099118 S\n0.395755 0.368362 0.122708 S\n0.106113 0.871525 0.463575 S\n0.425527 0.679642 0.348222 S\n0.776621 0.290971 0.496471 S\n0.614871 0.268640 0.026702 S\n0.924794 0.572811 0.795731 S\n0.304531 0.533487 0.906984 S\n0.176708 0.054841 0.846629 S\n0.498944 0.328225 0.386498 S\n0.963110 0.109723 0.107483 S\n0.899177 0.026665 0.547168 S\n0.207128 0.378153 0.530899 S\n0.470469 0.937459 0.485638 S\n0.707181 0.774532 0.330261 S\n0.506915 0.488629 0.888003 S\n0.127889 0.009228 0.382670 S\n0.402571 0.516105 0.164326 S\n0.239530 0.741291 0.129066 S\n0.156419 0.564644 0.359545 S\n0.399293 0.790871 0.755080 S\n0.697118 0.912418 0.637187 S\n0.966928 0.759687 0.214539 S\n0.298190 0.264299 0.589600 S\n0.006358 0.261550 0.361693 S\n0.550631 0.168715 0.639988 S\n0.770795 0.907362 0.066541 S\n",
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"elements": [
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],
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"volume": 2419.8481668997706,
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"formula_full": "Zn50 S50",
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},
{
"id": "mp-1245041",
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"structure_string": "Si100\n1.0\n12.653798 -1.387699 2.037969\n-1.437538 12.613952 -1.773289\n1.973539 -1.676174 12.668291\nSi\n100\ndirect\n0.883672 0.340779 0.168841 Si\n0.058932 0.682773 0.610024 Si\n0.120246 0.461280 0.726731 Si\n0.852182 0.450602 0.350605 Si\n0.903925 0.938030 0.991149 Si\n0.485770 0.940738 0.242009 Si\n0.366139 0.674171 0.802085 Si\n0.296047 0.717558 0.134519 Si\n0.567081 0.601354 0.503499 Si\n0.590453 0.875143 0.927030 Si\n0.953364 0.975402 0.759825 Si\n0.639840 0.151172 0.653235 Si\n0.350687 0.091914 0.630709 Si\n0.725438 0.801361 0.643074 Si\n0.528495 0.424633 0.721894 Si\n0.432716 0.708788 0.365262 Si\n0.717241 0.323380 0.119694 Si\n0.044840 0.524290 0.331134 Si\n0.040571 0.005062 0.572656 Si\n0.126248 0.797621 0.159857 Si\n0.600045 0.638989 0.977720 Si\n0.088881 0.056672 0.307294 Si\n0.087598 0.099203 0.050986 Si\n0.336425 0.311646 0.207239 Si\n0.617255 0.587890 0.662766 Si\n0.056965 0.579061 0.903940 Si\n0.364007 0.552382 0.102545 Si\n0.427206 0.434614 0.915345 Si\n0.427401 0.866236 0.080015 Si\n0.905432 0.774689 0.730377 Si\n0.838497 0.727778 0.905066 Si\n0.866776 0.085336 0.935922 Si\n0.537241 0.065401 0.516598 Si\n0.652234 0.884068 0.227012 Si\n0.998705 0.182186 0.570725 Si\n0.933416 0.755696 0.163313 Si\n0.024490 0.223998 0.328239 Si\n0.395105 0.815540 0.705184 Si\n0.313647 0.136547 0.371544 Si\n0.159487 0.980842 0.118900 Si\n0.922349 0.936831 0.272328 Si\n0.068215 0.713236 0.429261 Si\n0.309183 0.947791 0.385276 Si\n0.095273 0.018093 0.860246 Si\n0.786081 0.982871 0.436943 Si\n0.597755 0.889513 0.429270 Si\n0.167794 0.482718 0.976296 Si\n0.152688 0.859416 0.861151 Si\n0.849882 0.944716 0.570372 Si\n0.334992 0.954444 0.868651 Si\n0.270536 0.744268 0.335777 Si\n0.760420 0.086357 0.719776 Si\n0.469021 0.289902 0.418085 Si\n0.963090 0.429549 0.016418 Si\n0.764289 0.305523 0.449340 Si\n0.084724 0.410278 0.424709 Si\n0.532587 0.616909 0.174987 Si\n0.506898 0.423477 0.150680 Si\n0.694205 0.825573 0.024228 Si\n0.993719 0.751968 0.967712 Si\n0.832670 0.412352 0.725181 Si\n0.387496 0.563521 0.469463 Si\n0.585898 0.394235 0.282385 Si\n0.160987 0.315347 0.827107 Si\n0.576296 0.115147 0.209921 Si\n0.281538 0.281248 0.918769 Si\n0.824908 0.006635 0.186882 Si\n0.617319 0.051472 0.883120 Si\n0.410219 0.386488 0.606870 Si\n0.349946 0.119191 0.818118 Si\n0.530919 0.175135 0.843745 Si\n0.685445 0.336060 0.641753 Si\n0.217647 0.672148 0.966643 Si\n0.538007 0.690546 0.839563 Si\n0.201051 0.275769 0.107407 Si\n0.011075 0.491113 0.620925 Si\n0.752247 0.638790 0.193490 Si\n0.170154 0.460783 0.153228 Si\n0.726445 0.500550 0.902585 Si\n0.811942 0.640524 0.603421 Si\n0.937566 0.181182 0.181228 Si\n0.860596 0.723632 0.447182 Si\n0.217381 0.944353 0.578868 Si\n0.563747 0.362448 0.950344 Si\n0.692256 0.137623 0.033107 Si\n0.272204 0.395034 0.401654 Si\n0.217567 0.797508 0.663277 Si\n0.968539 0.256678 0.888286 Si\n0.791846 0.484701 0.046538 Si\n0.865361 0.174512 0.466058 Si\n0.609477 0.188569 0.390336 Si\n0.190322 0.251744 0.504869 Si\n0.888717 0.254916 0.748511 Si\n0.570783 0.793384 0.569931 Si\n0.721908 0.558536 0.348853 Si\n0.120856 0.900713 0.360713 Si\n0.411037 0.153814 0.186767 Si\n0.310416 0.535175 0.656813 Si\n0.351445 0.000850 0.053224 Si\n0.266934 0.243342 0.646242 Si\n",
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"volume": 1918.192305281856,
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"formula_full": "Si100",
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},
{
"id": "mp-1234460",
"created_at": "2022-09-04T14:40:43.231631Z",
"structure_string": "Hf8 Mg1 N8 O4\n1.0\n5.761678 -0.118852 -0.120474\n2.999489 -5.064169 0.065143\n3.101606 1.829192 -10.300929\nHf Mg N O\n8 1 8 4\ndirect\n0.176570 0.315037 0.283890 Hf\n0.007888 0.934845 0.946200 Hf\n0.336397 0.292698 0.995556 Hf\n0.619869 0.407318 0.565786 Hf\n0.497415 0.667414 0.301576 Hf\n0.851799 0.966276 0.239898 Hf\n0.663389 0.600959 0.999344 Hf\n0.859217 0.794591 0.682367 Hf\n0.281184 0.088757 0.571914 Mg\n0.460117 0.015570 0.367220 N\n0.586049 0.237446 0.121985 N\n0.240161 0.767688 0.602641 N\n0.779396 0.317053 0.363022 N\n0.397991 0.569243 0.915018 N\n0.904693 0.562610 0.147785 N\n0.902684 0.457771 0.610473 N\n0.721585 0.871111 0.890253 N\n0.305113 0.917032 0.159739 O\n0.109648 0.680337 0.343094 O\n0.070990 0.236420 0.908326 O\n0.558756 0.116396 0.634185 O\n",
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},
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