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{
"id": "mp-1112622",
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"structure_string": "Cs2 Sc1 Ag1 Cl6\n1.0\n0.000000 5.300767 5.300767\n5.300767 0.000000 5.300767\n5.300767 5.300767 0.000000\nCs Sc Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.763047 0.236953 0.236953 Cl\n0.236953 0.236953 0.763047 Cl\n0.236953 0.763047 0.763047 Cl\n0.236953 0.763047 0.236953 Cl\n0.763047 0.236953 0.763047 Cl\n0.763047 0.763047 0.236953 Cl\n",
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{
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"structure_string": "Li4 Ca6 N12\n1.0\n4.036527 -7.111053 0.000000\n4.036527 7.111053 0.000000\n0.000000 0.000000 4.859586\nLi Ca N\n4 6 12\ndirect\n0.339328 0.660672 0.500000 Li\n0.339328 0.660672 0.000000 Li\n0.660672 0.339328 0.500000 Li\n0.660672 0.339328 0.000000 Li\n0.318378 0.318378 0.750000 Ca\n0.681622 0.681622 0.250000 Ca\n0.003341 0.678646 0.750000 Ca\n0.321354 0.996659 0.250000 Ca\n0.996659 0.321354 0.250000 Ca\n0.678646 0.003341 0.750000 Ca\n0.461100 0.113706 0.750000 N\n0.886294 0.538900 0.250000 N\n0.538900 0.886294 0.250000 N\n0.113706 0.461100 0.750000 N\n0.931557 0.334828 0.750000 N\n0.665172 0.068443 0.250000 N\n0.068443 0.665172 0.250000 N\n0.334828 0.931557 0.750000 N\n0.657991 0.565350 0.750000 N\n0.434650 0.342009 0.250000 N\n0.342009 0.434650 0.250000 N\n0.565350 0.657991 0.750000 N\n",
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"formula_full": "Li4 Ca6 N12",
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"spacegroup": 63
},
{
"id": "mp-1222803",
"created_at": "2022-09-04T14:48:30.413709Z",
"structure_string": "Li2 V1 Fe1 S4\n1.0\n1.692750 -2.931928 0.000000\n1.692750 2.931928 0.000000\n0.000000 0.000000 11.984657\nLi V Fe S\n2 1 1 4\ndirect\n0.000000 0.000000 0.758326 Li\n0.000000 0.000000 0.241674 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.900531 S\n0.666667 0.333333 0.383099 S\n0.333333 0.666667 0.616901 S\n0.333333 0.666667 0.099469 S\n",
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"volume": 118.96021166185031,
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"formula_full": "Li2 V1 Fe1 S4",
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"formula_anonymous": "ABC2D4",
"energy": -47.03373937,
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"spacegroup": 164
},
{
"id": "mp-9983",
"created_at": "2022-09-04T14:48:31.227614Z",
"structure_string": "Ta4 Se6\n1.0\n3.427364 0.000000 0.000000\n0.000000 6.628628 0.000000\n0.000000 2.314831 9.018551\nTa Se\n4 6\ndirect\n0.250000 0.886335 0.634943 Ta\n0.750000 0.113665 0.365057 Ta\n0.250000 0.678197 0.000800 Ta\n0.750000 0.321803 0.999200 Ta\n0.250000 0.272191 0.513086 Se\n0.750000 0.727809 0.486914 Se\n0.250000 0.027743 0.157269 Se\n0.750000 0.972257 0.842731 Se\n0.750000 0.523490 0.205622 Se\n0.250000 0.476510 0.794378 Se\n",
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"formula_full": "Ta4 Se6",
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{
"id": "mp-1078969",
"created_at": "2022-09-04T14:48:19.146792Z",
"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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"elements": [
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"formula_full": "Ba8 Nb4 V4 O24",
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"spacegroup": 225
},
{
"id": "mp-706252",
"created_at": "2022-09-04T14:48:31.718071Z",
"structure_string": "Li8 Fe40 O64\n1.0\n8.414081 -0.004909 -0.017322\n-0.004942 8.376634 -0.015388\n-0.033808 -0.029779 16.765603\nLi Fe O\n8 40 64\ndirect\n0.127107 0.622543 0.062820 Li\n0.122800 0.630441 0.564794 Li\n0.124449 0.871190 0.684456 Li\n0.132134 0.122189 0.316076 Li\n0.368794 0.123349 0.436287 Li\n0.372981 0.124608 0.934871 Li\n0.623705 0.627092 0.313924 Li\n0.621944 0.624796 0.811843 Li\n0.006789 0.506791 0.254218 Fe\n0.004236 0.498732 0.749605 Fe\n0.126074 0.371345 0.439246 Fe\n0.126767 0.871527 0.189932 Fe\n0.129685 0.373899 0.936268 Fe\n0.127090 0.125830 0.811666 Fe\n0.246127 0.742148 0.373704 Fe\n0.248526 0.744671 0.873279 Fe\n0.249031 0.250053 0.125318 Fe\n0.247126 0.246978 0.624454 Fe\n0.368030 0.871841 0.058993 Fe\n0.364740 0.877904 0.561301 Fe\n0.374234 0.624407 0.188184 Fe\n0.372429 0.626923 0.688573 Fe\n0.376998 0.370673 0.318187 Fe\n0.376984 0.372977 0.812600 Fe\n0.494680 0.506556 0.998541 Fe\n0.504492 0.504348 0.501497 Fe\n0.502790 0.003015 0.252324 Fe\n0.500411 0.006497 0.750890 Fe\n0.621983 0.873597 0.935361 Fe\n0.620937 0.877066 0.435570 Fe\n0.619160 0.127275 0.059345 Fe\n0.626129 0.127367 0.563399 Fe\n0.623572 0.382275 0.191126 Fe\n0.626758 0.373966 0.688037 Fe\n0.744614 0.745649 0.124244 Fe\n0.747945 0.745741 0.625050 Fe\n0.746796 0.243204 0.376528 Fe\n0.746349 0.245284 0.872003 Fe\n0.874767 0.625807 0.936263 Fe\n0.874965 0.622266 0.438039 Fe\n0.882648 0.377958 0.062361 Fe\n0.873166 0.374820 0.563432 Fe\n0.875198 0.873581 0.313179 Fe\n0.876263 0.872230 0.807971 Fe\n0.879236 0.124933 0.192580 Fe\n0.876767 0.125877 0.686305 Fe\n0.003792 0.007170 0.499364 Fe\n0.003006 0.005391 0.997756 Fe\n0.113592 0.606520 0.438043 O\n0.115063 0.608205 0.937093 O\n0.131659 0.875086 0.064994 O\n0.133487 0.880578 0.562613 O\n0.118847 0.371856 0.053790 O\n0.106711 0.368441 0.557351 O\n0.108210 0.874497 0.309300 O\n0.141972 0.631345 0.186464 O\n0.134116 0.622488 0.687926 O\n0.115615 0.892842 0.815734 O\n0.125461 0.144205 0.436912 O\n0.124627 0.140461 0.929553 O\n0.115008 0.114815 0.187725 O\n0.106810 0.133436 0.694806 O\n0.133408 0.373840 0.318680 O\n0.139241 0.362517 0.818108 O\n0.375426 0.633789 0.071599 O\n0.374403 0.633300 0.568185 O\n0.383974 0.873249 0.440139 O\n0.388473 0.869851 0.940683 O\n0.367699 0.862420 0.184688 O\n0.379415 0.866840 0.685512 O\n0.384459 0.115225 0.062884 O\n0.378928 0.379988 0.432891 O\n0.394892 0.119935 0.565595 O\n0.362952 0.378157 0.930126 O\n0.375116 0.615376 0.303991 O\n0.376757 0.605661 0.809359 O\n0.377767 0.138771 0.310942 O\n0.359803 0.140406 0.810334 O\n0.381262 0.387370 0.190622 O\n0.390697 0.376988 0.692856 O\n0.616945 0.882038 0.055343 O\n0.622014 0.892159 0.559624 O\n0.634232 0.639243 0.937825 O\n0.638609 0.635717 0.438007 O\n0.624544 0.110578 0.939779 O\n0.629297 0.115726 0.447721 O\n0.610159 0.616473 0.186530 O\n0.620485 0.605628 0.688211 O\n0.642589 0.876554 0.316459 O\n0.633885 0.882368 0.819915 O\n0.631641 0.368862 0.065147 O\n0.637117 0.363638 0.569867 O\n0.619082 0.374850 0.307972 O\n0.611673 0.367647 0.805177 O\n0.635409 0.136246 0.181853 O\n0.640323 0.137874 0.681930 O\n0.872527 0.867004 0.431154 O\n0.861211 0.869049 0.933820 O\n0.875285 0.614382 0.058625 O\n0.873594 0.607156 0.559762 O\n0.871703 0.640127 0.315876 O\n0.874660 0.634206 0.815955 O\n0.865088 0.133664 0.066239 O\n0.862096 0.139571 0.568942 O\n0.884773 0.379494 0.939152 O\n0.867962 0.382080 0.444240 O\n0.880764 0.878157 0.192866 O\n0.869424 0.893223 0.690515 O\n0.868620 0.371060 0.184474 O\n0.863133 0.361553 0.682355 O\n0.871419 0.109876 0.308231 O\n0.888684 0.120561 0.805172 O\n",
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{
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"structure_string": "Cs2 Ni3 Se4\n1.0\n0.000000 5.329607 7.524864\n3.125258 0.000000 7.524864\n3.125258 5.329607 0.000000\nCs Ni Se\n2 3 4\ndirect\n0.344358 0.344358 0.655642 Cs\n0.655642 0.655642 0.344358 Cs\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.933345 0.268100 0.731900 Se\n0.066655 0.731900 0.268100 Se\n0.731900 0.066655 0.933345 Se\n0.268100 0.933345 0.066655 Se\n",
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{
"id": "mp-1247487",
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"structure_string": "Sr2 V14 N20\n1.0\n7.370628 0.000000 0.040943\n0.000000 7.011546 0.000000\n-2.792363 0.000000 9.970417\nSr V N\n2 14 20\ndirect\n0.926331 0.033499 0.592452 Sr\n0.926331 0.966501 0.092452 Sr\n0.539731 0.012397 0.828535 V\n0.539731 0.987603 0.328535 V\n0.359905 0.026185 0.018440 V\n0.359905 0.973815 0.518440 V\n0.103463 0.409948 0.080899 V\n0.103463 0.590052 0.580899 V\n0.676007 0.376632 0.987694 V\n0.676007 0.623368 0.487694 V\n0.859695 0.648953 0.813306 V\n0.859695 0.351047 0.313306 V\n0.295066 0.631858 0.899512 V\n0.295066 0.368142 0.399512 V\n0.474374 0.385782 0.691856 V\n0.474374 0.614218 0.191856 V\n0.751911 0.872019 0.838864 N\n0.751911 0.127981 0.338864 N\n0.576017 0.140419 0.997243 N\n0.576017 0.859581 0.497243 N\n0.335645 0.879531 0.861588 N\n0.335645 0.120469 0.361588 N\n0.168011 0.187013 0.017975 N\n0.168011 0.812987 0.517975 N\n0.279285 0.510490 0.737652 N\n0.279285 0.489510 0.237652 N\n0.414205 0.131330 0.667817 N\n0.414205 0.868670 0.167817 N\n0.891604 0.343761 0.135893 N\n0.891604 0.656239 0.635893 N\n0.073683 0.619195 0.956787 N\n0.073683 0.380805 0.456787 N\n0.698505 0.451058 0.815655 N\n0.698505 0.548942 0.315655 N\n0.518863 0.553307 0.027130 N\n0.518863 0.446693 0.527130 N\n",
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{
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{
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{
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