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{
"id": "mp-1246402",
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"structure_string": "Fe2 Si4 N6\n1.0\n5.396509 -0.003504 0.000000\n-2.700113 4.678092 0.000000\n0.000000 0.000000 4.805489\nFe Si N\n2 4 6\ndirect\n0.000000 0.604934 0.476857 Fe\n0.000000 0.395066 0.976857 Fe\n0.333556 0.324051 0.499927 Si\n0.666444 0.990494 0.499927 Si\n0.666444 0.675949 0.999927 Si\n0.333556 0.009506 0.999927 Si\n0.396582 0.343442 0.862606 N\n0.603418 0.946860 0.862606 N\n0.603418 0.656558 0.362606 N\n0.396582 0.053140 0.362606 N\n0.000000 0.761872 0.886077 N\n0.000000 0.238128 0.386078 N\n",
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{
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"structure_string": "Pb7 Br2 F12\n1.0\n5.252985 -9.098437 0.000000\n5.252985 9.098437 0.000000\n0.000000 0.000000 4.055510\nPb Br F\n7 2 12\ndirect\n0.588538 0.688248 0.000000 Pb\n0.713523 0.106469 0.500000 Pb\n0.893531 0.607054 0.500000 Pb\n0.392946 0.286477 0.500000 Pb\n0.099710 0.411462 0.000000 Pb\n0.311752 0.900290 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n0.666667 0.333333 0.000000 Br\n0.333333 0.666667 0.500000 Br\n0.425673 0.039496 0.500000 F\n0.613823 0.574327 0.500000 F\n0.960504 0.386177 0.500000 F\n0.128931 0.206395 0.500000 F\n0.077464 0.871069 0.500000 F\n0.793605 0.922536 0.500000 F\n0.567744 0.950843 0.000000 F\n0.049157 0.616901 0.000000 F\n0.383099 0.432256 0.000000 F\n0.274902 0.114307 0.000000 F\n0.839405 0.725098 0.000000 F\n0.885693 0.160595 0.000000 F\n",
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},
{
"id": "mp-764760",
"created_at": "2022-09-04T14:46:08.709063Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n4.714492 0.000056 0.000246\n0.000047 5.571659 -0.000101\n0.000541 -0.000199 10.283771\nLi V O F\n4 4 4 12\ndirect\n0.010181 0.491870 0.996978 Li\n0.010359 0.507977 0.496920 Li\n0.510365 0.007953 0.003075 Li\n0.510229 0.991835 0.502993 Li\n0.972253 0.167226 0.740351 V\n0.472252 0.667222 0.759632 V\n0.972552 0.832835 0.240376 V\n0.472493 0.332869 0.259641 V\n0.246335 0.455524 0.813226 O\n0.246579 0.544544 0.313272 O\n0.746323 0.955553 0.686761 O\n0.746611 0.044522 0.186786 O\n0.197542 0.213271 0.587159 F\n0.197746 0.786734 0.087200 F\n0.697575 0.713230 0.912840 F\n0.697723 0.286778 0.412800 F\n0.260517 0.044573 0.323355 F\n0.260322 0.955436 0.823317 F\n0.760299 0.455464 0.676661 F\n0.760477 0.544596 0.176676 F\n0.312715 0.714360 0.588880 F\n0.312877 0.285663 0.088943 F\n0.812927 0.785639 0.411061 F\n0.812742 0.214328 0.911096 F\n",
"nsites": 24,
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"elements": [
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"formula_full": "Li4 V4 O4 F12",
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{
"id": "mp-1182043",
"created_at": "2022-09-04T14:46:08.698452Z",
"structure_string": "Cd3 P6 O30\n1.0\n6.192979 -10.726554 0.000000\n6.192979 10.726554 0.000000\n0.000000 0.000000 5.389478\nCd P O\n3 6 30\ndirect\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.000000 Cd\n0.813963 0.357566 0.490416 P\n0.642434 0.456397 0.490416 P\n0.543603 0.186037 0.490416 P\n0.186037 0.642434 0.509584 P\n0.357566 0.543603 0.509584 P\n0.456397 0.813963 0.509584 P\n0.687869 0.227820 0.552815 O\n0.772180 0.460049 0.552815 O\n0.539951 0.312131 0.552815 O\n0.312131 0.772180 0.447185 O\n0.227820 0.539951 0.447185 O\n0.460049 0.687869 0.447185 O\n0.516410 0.158266 0.218353 O\n0.841734 0.358144 0.218353 O\n0.641856 0.483590 0.218353 O\n0.483590 0.841734 0.781647 O\n0.158266 0.641856 0.781647 O\n0.358144 0.516410 0.781647 O\n0.375312 0.463437 0.324922 O\n0.536563 0.911875 0.324922 O\n0.088125 0.624688 0.324922 O\n0.624688 0.536563 0.675078 O\n0.463437 0.088125 0.675078 O\n0.911875 0.375312 0.675078 O\n0.302726 0.234019 0.867787 O\n0.765981 0.068707 0.867787 O\n0.931293 0.697274 0.867787 O\n0.697274 0.765981 0.132213 O\n0.234019 0.931293 0.132213 O\n0.068707 0.302726 0.132213 O\n0.797597 0.043342 0.669406 O\n0.956658 0.754255 0.669406 O\n0.245745 0.202403 0.669406 O\n0.202403 0.956658 0.330594 O\n0.043342 0.245745 0.330594 O\n0.754255 0.797597 0.330594 O\n",
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"elements": [
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"density": 2.3261538126707353,
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"volume": 716.0387568879601,
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"formula_full": "Cd3 P6 O30",
"formula_reduced": "Cd(PO5)2",
"formula_anonymous": "AB2C10",
"energy": -240.56607456,
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"spacegroup": 147
},
{
"id": "mp-8224",
"created_at": "2022-09-04T14:46:09.298408Z",
"structure_string": "Ca1 Sn1 F6\n1.0\n0.000000 4.267119 4.267119\n4.267119 0.000000 4.267119\n4.267119 4.267119 0.000000\nCa Sn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Sn\n0.734184 0.734184 0.265816 F\n0.734184 0.265816 0.734184 F\n0.265816 0.265816 0.734184 F\n0.265816 0.734184 0.734184 F\n0.734184 0.265816 0.265816 F\n0.265816 0.734184 0.265816 F\n",
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"density": 2.914907962518643,
"density_atomic": 0.05148203764881515,
"volume": 155.3940046928993,
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"formula_full": "Ca1 Sn1 F6",
"formula_reduced": "CaSnF6",
"formula_anonymous": "ABC6",
"energy": -44.71062965,
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"spacegroup": 225
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{
"id": "mp-776752",
"created_at": "2022-09-04T14:46:09.350475Z",
"structure_string": "Li4 Mn2 Fe3 Sb1 P6 O24\n1.0\n8.457093 0.000000 0.000000\n3.649777 7.730493 0.000000\n3.620139 2.366572 7.389405\nLi Mn Fe Sb P O\n4 2 3 1 6 24\ndirect\n0.749173 0.142655 0.355944 Li\n0.283734 0.840748 0.647376 Li\n0.643167 0.280092 0.840321 Li\n0.841886 0.644380 0.287591 Li\n0.013857 0.001243 0.996634 Mn\n0.485210 0.506841 0.500187 Mn\n0.148381 0.150698 0.146337 Fe\n0.347781 0.348439 0.346538 Fe\n0.660268 0.659524 0.662638 Fe\n0.841310 0.834963 0.842510 Sb\n0.071781 0.747108 0.430715 P\n0.430681 0.072980 0.747940 P\n0.746202 0.431705 0.070086 P\n0.250454 0.542557 0.949853 P\n0.551098 0.949876 0.251708 P\n0.941223 0.247660 0.544055 P\n0.108837 0.308603 0.487752 O\n0.323673 0.499131 0.104374 O\n0.068003 0.904848 0.251892 O\n0.534259 0.102264 0.314973 O\n0.067817 0.805637 0.581564 O\n0.254036 0.590131 0.407819 O\n0.244593 0.087986 0.893394 O\n0.426173 0.249506 0.581735 O\n0.171288 0.398568 0.985213 O\n0.593910 0.409085 0.257100 O\n0.103810 0.742126 0.927643 O\n0.393766 0.997961 0.183484 O\n0.581138 0.062980 0.814419 O\n0.890673 0.241256 0.087914 O\n0.404020 0.563026 0.761771 O\n0.810746 0.580280 0.062214 O\n0.562619 0.763065 0.408326 O\n0.747905 0.917755 0.103291 O\n0.756628 0.406282 0.568081 O\n0.953845 0.175929 0.402501 O\n0.477771 0.904191 0.691698 O\n0.927916 0.100805 0.740909 O\n0.687537 0.477171 0.904389 O\n0.902829 0.686944 0.480110 O\n",
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{
"id": "mp-1030163",
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"structure_string": "Te2 Mo2 W2 Se6\n1.0\n1.691637 -2.930001 0.000000\n1.691637 2.930001 0.000000\n0.000000 0.000000 38.491329\nTe Mo W Se\n2 2 2 6\ndirect\n0.333333 0.666667 0.330895 Te\n0.333333 0.666667 0.232727 Te\n0.333333 0.666667 0.093881 Mo\n0.333333 0.666667 0.469668 Mo\n0.666667 0.333333 0.281779 W\n0.666667 0.333333 0.657531 W\n0.333333 0.666667 0.700671 Se\n0.666667 0.333333 0.050938 Se\n0.666667 0.333333 0.426709 Se\n0.666667 0.333333 0.136904 Se\n0.666667 0.333333 0.512666 Se\n0.333333 0.666667 0.614380 Se\n",
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{
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"structure_string": "Ba4 Y2 In2 Te10\n1.0\n2.376790 -10.158748 0.000000\n2.376790 10.158748 0.000000\n0.000000 0.000000 14.132841\nBa Y In Te\n4 2 2 10\ndirect\n0.129931 0.870069 0.816108 Ba\n0.870069 0.129931 0.316108 Ba\n0.118593 0.881407 0.181338 Ba\n0.881407 0.118593 0.681338 Ba\n0.209482 0.790518 0.519184 Y\n0.790518 0.209482 0.019184 Y\n0.443808 0.556192 0.935619 In\n0.556192 0.443808 0.435619 In\n0.356216 0.643784 0.501728 Te\n0.643784 0.356216 0.001728 Te\n0.293571 0.706429 0.159188 Te\n0.706429 0.293571 0.659188 Te\n0.309369 0.690631 0.866594 Te\n0.690631 0.309369 0.366594 Te\n0.505688 0.494312 0.759959 Te\n0.494312 0.505688 0.259959 Te\n0.051935 0.948065 0.552803 Te\n0.948065 0.051935 0.052803 Te\n",
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{
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"structure_string": "K3 Y1 Cl6\n1.0\n0.000000 5.612745 5.612745\n5.612745 0.000000 5.612745\n5.612745 5.612745 0.000000\nK Y Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Y\n0.765423 0.234577 0.234577 Cl\n0.234577 0.234577 0.765423 Cl\n0.234577 0.765423 0.765423 Cl\n0.234577 0.765423 0.234577 Cl\n0.765423 0.234577 0.765423 Cl\n0.765423 0.765423 0.234577 Cl\n",
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{
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{
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"created_at": "2022-09-04T14:46:08.668764Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.894275 0.000000 0.000000\n1.228098 6.385088 0.000000\n0.449541 2.191373 9.205695\nLi Fe Si O\n4 4 4 16\ndirect\n0.572413 0.844971 0.740434 Li\n0.433966 0.652954 0.328557 Li\n0.566034 0.347046 0.671443 Li\n0.427587 0.155029 0.259566 Li\n0.006416 0.934090 0.287844 Fe\n0.804170 0.638522 0.075318 Fe\n0.195830 0.361478 0.924682 Fe\n0.993584 0.065910 0.712156 Fe\n0.139120 0.712658 0.617843 Si\n0.279492 0.827234 0.999953 Si\n0.720508 0.172766 0.000047 Si\n0.860880 0.287342 0.382157 Si\n0.541925 0.732607 0.951358 O\n0.280022 0.898580 0.643908 O\n0.881082 0.810897 0.674210 O\n0.811355 0.935490 0.112623 O\n0.111153 0.656443 0.980017 O\n0.152710 0.699968 0.446224 O\n0.279126 0.847732 0.168526 O\n0.744195 0.525457 0.280324 O\n0.255805 0.474543 0.719676 O\n0.720874 0.152268 0.831474 O\n0.847290 0.300032 0.553776 O\n0.888847 0.343557 0.019983 O\n0.188645 0.064510 0.887377 O\n0.118918 0.189103 0.325790 O\n0.719978 0.101420 0.356092 O\n0.458075 0.267393 0.048642 O\n",
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},
{
"id": "mp-558580",
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"structure_string": "Na4 Zn2 Si4 O12\n1.0\n4.819358 3.122284 0.000000\n-4.819358 3.122284 0.000000\n0.000000 0.458345 10.034814\nNa Zn Si O\n4 2 4 12\ndirect\n0.256933 0.614666 0.103805 Na\n0.385334 0.743067 0.396195 Na\n0.743067 0.385334 0.896195 Na\n0.614666 0.256933 0.603805 Na\n0.724225 0.275775 0.250000 Zn\n0.275775 0.724225 0.750000 Zn\n0.858687 0.839106 0.137930 Si\n0.141313 0.160894 0.862070 Si\n0.839106 0.858687 0.637930 Si\n0.160894 0.141313 0.362070 Si\n0.085329 0.914671 0.250000 O\n0.462777 0.230323 0.390861 O\n0.083416 0.370187 0.311088 O\n0.537223 0.769677 0.609139 O\n0.230323 0.462777 0.890861 O\n0.769677 0.537223 0.109139 O\n0.916584 0.629813 0.688912 O\n0.000000 0.000000 0.500000 O\n0.370187 0.083416 0.811088 O\n0.629813 0.916584 0.188912 O\n0.914671 0.085329 0.750000 O\n0.000000 0.000000 0.000000 O\n",
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}
]
}