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{
"id": "mp-1218249",
"created_at": "2022-09-04T14:42:03.798017Z",
"structure_string": "Sr2 La8 Si6 O26\n1.0\n4.884216 -8.459711 0.000000\n4.884216 8.459711 0.000000\n0.000000 0.000000 7.273465\nSr La Si O\n2 8 6 26\ndirect\n0.333333 0.666667 0.499850 Sr\n0.666667 0.333333 0.999850 Sr\n0.666667 0.333333 0.499979 La\n0.333333 0.666667 0.999979 La\n0.232287 0.988768 0.250468 La\n0.756481 0.767713 0.250468 La\n0.011232 0.243519 0.250468 La\n0.767713 0.011232 0.750468 La\n0.243519 0.232287 0.750468 La\n0.988768 0.756481 0.750468 La\n0.970637 0.600386 0.248873 Si\n0.629749 0.029363 0.248873 Si\n0.399614 0.370251 0.248873 Si\n0.029363 0.399614 0.748873 Si\n0.370251 0.970637 0.748873 Si\n0.600386 0.629749 0.748873 Si\n0.162642 0.678766 0.244724 O\n0.516123 0.837358 0.244724 O\n0.321234 0.483877 0.244724 O\n0.837358 0.321234 0.744724 O\n0.483877 0.162642 0.744724 O\n0.678766 0.516123 0.744724 O\n0.910408 0.657864 0.431146 O\n0.747457 0.089592 0.431146 O\n0.342136 0.252543 0.431146 O\n0.089592 0.342136 0.931146 O\n0.252543 0.910408 0.931146 O\n0.657864 0.747457 0.931146 O\n0.088076 0.338415 0.569678 O\n0.250339 0.911924 0.569678 O\n0.661585 0.749661 0.569678 O\n0.911924 0.661585 0.069678 O\n0.749661 0.088076 0.069678 O\n0.338415 0.250339 0.069678 O\n0.877033 0.406026 0.254934 O\n0.528993 0.122967 0.254934 O\n0.593974 0.471007 0.254934 O\n0.122967 0.593974 0.754934 O\n0.471007 0.877033 0.754934 O\n0.406026 0.528993 0.754934 O\n0.000000 0.000000 0.250686 O\n0.000000 0.000000 0.750686 O\n",
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"formula_full": "Sr2 La8 Si6 O26",
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"spacegroup": 173
},
{
"id": "mp-1392236",
"created_at": "2022-09-04T14:42:07.497646Z",
"structure_string": "Mg2 V2 P2 O10\n1.0\n5.306659 0.000000 0.000000\n-1.062258 5.346935 0.000000\n-1.762739 -2.272304 6.435445\nMg V P O\n2 2 2 10\ndirect\n0.784149 0.634285 0.237251 Mg\n0.175453 0.325508 0.707247 Mg\n0.500335 0.004055 0.494352 V\n0.502062 0.996880 0.993106 V\n0.171038 0.353799 0.251828 P\n0.837839 0.659301 0.738694 P\n0.391238 0.342280 0.143883 O\n0.188371 0.180363 0.394516 O\n0.630969 0.664672 0.859233 O\n0.823659 0.850982 0.611200 O\n0.789868 0.370934 0.590275 O\n0.130352 0.709718 0.884936 O\n0.197697 0.644108 0.383359 O\n0.882100 0.278434 0.093261 O\n0.409642 0.098610 0.748194 O\n0.598506 0.907869 0.243165 O\n",
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"elements": [
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],
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"formula_full": "Mg2 V2 P2 O10",
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"spacegroup": 1
},
{
"id": "mp-1076766",
"created_at": "2022-09-04T14:42:03.820446Z",
"structure_string": "La20 Sm12 V4 Cr28 O80\n1.0\n-0.070670 -0.021356 11.035241\n11.502517 0.009263 -0.071623\n-5.703308 15.905283 -5.512219\nLa Sm V Cr O\n20 12 4 28 80\ndirect\n0.310569 0.059942 0.615583 La\n0.311768 0.564168 0.617483 La\n0.812340 0.063405 0.618540 La\n0.812192 0.564320 0.619547 La\n0.192293 0.435596 0.381754 La\n0.185517 0.438434 0.883752 La\n0.193990 0.936135 0.382976 La\n0.689738 0.436430 0.380117 La\n0.691846 0.936369 0.381061 La\n0.057613 0.307685 0.119974 La\n0.056805 0.300165 0.614859 La\n0.057327 0.808520 0.617926 La\n0.562709 0.303281 0.618015 La\n0.440292 0.194685 0.379349 La\n0.447139 0.193620 0.885321 La\n0.439921 0.692121 0.378460 La\n0.442960 0.694102 0.881641 La\n0.941413 0.196657 0.380829 La\n0.941630 0.193251 0.882019 La\n0.945460 0.693624 0.382496 La\n0.306734 0.063424 0.115220 Sm\n0.306394 0.562421 0.116152 Sm\n0.800559 0.062636 0.112931 Sm\n0.798887 0.561088 0.115001 Sm\n0.188348 0.941531 0.886274 Sm\n0.697106 0.436349 0.888486 Sm\n0.693361 0.937855 0.883581 Sm\n0.055096 0.800475 0.112343 Sm\n0.553833 0.303881 0.117006 Sm\n0.550002 0.803752 0.115428 Sm\n0.561439 0.800613 0.613726 Sm\n0.939163 0.695728 0.883057 Sm\n0.119938 0.621952 0.752618 V\n0.360230 0.387266 0.752043 V\n0.359715 0.881844 0.750568 V\n0.861702 0.887333 0.245291 V\n0.006376 0.998026 0.000864 Cr\n0.003403 0.997607 0.497442 Cr\n0.004933 0.504731 0.002657 Cr\n0.004143 0.501431 0.501237 Cr\n0.506541 0.996091 0.998412 Cr\n0.506134 0.999321 0.500159 Cr\n0.504832 0.501199 0.000665 Cr\n0.505476 0.500703 0.501091 Cr\n0.256766 0.250397 0.001386 Cr\n0.255690 0.250311 0.501057 Cr\n0.253900 0.751602 0.999871 Cr\n0.259469 0.749529 0.502366 Cr\n0.756708 0.250284 0.001637 Cr\n0.752157 0.250533 0.498420 Cr\n0.757040 0.750713 0.001794 Cr\n0.752898 0.749501 0.499606 Cr\n0.117791 0.117898 0.247771 Cr\n0.127877 0.127882 0.751677 Cr\n0.118924 0.625138 0.248437 Cr\n0.619662 0.122090 0.247005 Cr\n0.618328 0.117625 0.750602 Cr\n0.623617 0.626124 0.247932 Cr\n0.622322 0.621404 0.752482 Cr\n0.372672 0.378618 0.248700 Cr\n0.364235 0.877307 0.247403 Cr\n0.867713 0.378503 0.248506 Cr\n0.867570 0.377689 0.751841 Cr\n0.872260 0.872307 0.751641 Cr\n0.117082 0.116860 0.476597 O\n0.116540 0.108308 0.973779 O\n0.120533 0.616322 0.481256 O\n0.110393 0.620817 0.973305 O\n0.614640 0.114173 0.474557 O\n0.619959 0.106789 0.974474 O\n0.614695 0.616222 0.477114 O\n0.620226 0.611732 0.974010 O\n0.137180 0.392771 0.024889 O\n0.138685 0.384625 0.522611 O\n0.142999 0.884508 0.029206 O\n0.144323 0.877866 0.522667 O\n0.634296 0.386694 0.026414 O\n0.639573 0.388531 0.524020 O\n0.641065 0.880646 0.029134 O\n0.639246 0.883048 0.523501 O\n0.368714 0.112153 0.480848 O\n0.367626 0.098092 0.971533 O\n0.369168 0.610443 0.478178 O\n0.363761 0.613216 0.974544 O\n0.864148 0.117517 0.477791 O\n0.867323 0.099790 0.974124 O\n0.866621 0.613356 0.478273 O\n0.865961 0.615023 0.974259 O\n0.391981 0.397902 0.029899 O\n0.391223 0.389633 0.524806 O\n0.389804 0.891724 0.026759 O\n0.395302 0.886525 0.524983 O\n0.886433 0.402969 0.029015 O\n0.888845 0.388833 0.522956 O\n0.892172 0.893194 0.030785 O\n0.887652 0.884949 0.521357 O\n0.089353 0.106576 0.124918 O\n0.071690 0.098993 0.626101 O\n0.091083 0.610157 0.125793 O\n0.066191 0.605645 0.626152 O\n0.583304 0.107654 0.122762 O\n0.577891 0.101791 0.625484 O\n0.585109 0.611651 0.124268 O\n0.574735 0.606683 0.626071 O\n0.449912 0.398134 0.375983 O\n0.458309 0.395870 0.873660 O\n0.445663 0.896507 0.373861 O\n0.465281 0.893850 0.873223 O\n0.948711 0.400798 0.374671 O\n0.946319 0.396719 0.877018 O\n0.946618 0.894312 0.368939 O\n0.956241 0.890970 0.876080 O\n0.341438 0.265216 0.125979 O\n0.324638 0.274167 0.627981 O\n0.336475 0.765749 0.124386 O\n0.340751 0.776427 0.628161 O\n0.831988 0.266321 0.126328 O\n0.821979 0.274238 0.625739 O\n0.837653 0.765486 0.126006 O\n0.818874 0.774202 0.625506 O\n0.199345 0.225346 0.374176 O\n0.197388 0.231613 0.875264 O\n0.196555 0.725350 0.375097 O\n0.196196 0.737516 0.876745 O\n0.695969 0.228022 0.373443 O\n0.700117 0.230670 0.874930 O\n0.694136 0.726811 0.374539 O\n0.709151 0.736471 0.877121 O\n0.416391 0.063058 0.244875 O\n0.418138 0.060143 0.750232 O\n0.425257 0.566959 0.244555 O\n0.425832 0.557786 0.749699 O\n0.910301 0.063670 0.244155 O\n0.933329 0.061125 0.750493 O\n0.917552 0.570604 0.245172 O\n0.934762 0.566692 0.755768 O\n0.176824 0.441757 0.250976 O\n0.179175 0.445016 0.749200 O\n0.148493 0.924580 0.245349 O\n0.179883 0.935495 0.756121 O\n0.668731 0.431338 0.245446 O\n0.666862 0.429848 0.756030 O\n0.674931 0.927438 0.244597 O\n0.662841 0.924123 0.749209 O\n",
"nsites": 144,
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"elements": [
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"Sm",
"V",
"Cr",
"O"
],
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"density": 6.189461296708281,
"density_atomic": 0.07135603528991889,
"volume": 2018.0493410953868,
"volume_molar": 8.439567494931717,
"formula_full": "La20 Sm12 V4 Cr28 O80",
"formula_reduced": "La5Sm3VCr7O20",
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"energy": -1266.79633578,
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"updated_at": "2021-11-28T01:35:31.009000Z",
"spacegroup": 1
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{
"id": "mp-1206411",
"created_at": "2022-09-04T14:42:03.828515Z",
"structure_string": "Ba3 Ir1 F6\n1.0\n0.117134 1.065701 -6.463673\n-4.129597 -7.371676 0.473949\n-2.261698 6.232177 -0.706337\nBa Ir F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ir\n0.773783 0.139075 0.354249 F\n0.226217 0.860925 0.645751 F\n0.733076 0.728183 0.521205 F\n0.266924 0.271817 0.478795 F\n0.183824 0.742085 0.992645 F\n0.816176 0.257915 0.007355 F\n",
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{
"id": "mp-1179950",
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"structure_string": "Pt2 N6 O8\n1.0\n5.164430 -1.064742 -4.839190\n-1.537404 8.560804 0.448319\n-0.250740 0.709641 7.325715\nPt N O\n2 6 8\ndirect\n0.751078 0.644293 0.093411 Pt\n0.248922 0.355707 0.906589 Pt\n0.789848 0.856342 0.064215 N\n0.210152 0.143658 0.935785 N\n0.139965 0.671848 0.274793 N\n0.860035 0.328152 0.725207 N\n0.693733 0.850825 0.485183 N\n0.306267 0.149175 0.514817 N\n0.635423 0.407808 0.053868 O\n0.364577 0.592192 0.946132 O\n0.251309 0.777811 0.231365 O\n0.748691 0.222189 0.768635 O\n0.829206 0.764526 0.644938 O\n0.170794 0.235474 0.355062 O\n0.741611 0.986596 0.435659 O\n0.258389 0.013404 0.564341 O\n",
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{
"id": "mp-1041045",
"created_at": "2022-09-04T14:42:06.892520Z",
"structure_string": "Mg4 Fe8 P8 O32\n1.0\n2.564456 8.501420 0.000000\n-2.564456 8.501420 0.000000\n0.000000 8.263118 14.336803\nMg Fe P O\n4 8 8 32\ndirect\n0.141610 0.559177 0.123594 Mg\n0.440823 0.858390 0.376406 Mg\n0.559177 0.141610 0.623594 Mg\n0.858390 0.440823 0.876406 Mg\n0.394181 0.796204 0.033985 Fe\n0.203796 0.605819 0.466015 Fe\n0.605819 0.203796 0.966015 Fe\n0.000000 0.500000 0.000000 Fe\n0.796204 0.394181 0.533985 Fe\n0.574801 0.425199 0.750000 Fe\n0.425199 0.574801 0.250000 Fe\n0.500000 0.000000 0.500000 Fe\n0.487400 0.936469 0.144164 P\n0.820119 0.221869 0.388795 P\n0.512600 0.063531 0.855836 P\n0.221869 0.820119 0.888795 P\n0.936469 0.487400 0.644164 P\n0.063531 0.512600 0.355836 P\n0.179881 0.778131 0.611205 P\n0.778131 0.179881 0.111205 P\n0.199758 0.274908 0.900520 O\n0.573367 0.260711 0.080555 O\n0.274908 0.199758 0.400520 O\n0.646622 0.191024 0.458896 O\n0.674654 0.784946 0.927518 O\n0.762685 0.341957 0.289805 O\n0.808976 0.353378 0.041104 O\n0.929514 0.132075 0.895344 O\n0.353378 0.808976 0.541104 O\n0.739289 0.426633 0.419445 O\n0.604541 0.157168 0.855906 O\n0.971168 0.431685 0.738816 O\n0.426633 0.739289 0.919445 O\n0.132075 0.929514 0.395344 O\n0.800242 0.725092 0.099480 O\n0.395459 0.842832 0.144094 O\n0.431685 0.971168 0.238816 O\n0.191024 0.646622 0.958896 O\n0.157168 0.604541 0.355906 O\n0.028832 0.568315 0.261184 O\n0.867925 0.070486 0.604656 O\n0.784946 0.674654 0.427518 O\n0.070486 0.867925 0.104656 O\n0.341957 0.762685 0.789805 O\n0.260711 0.573367 0.580555 O\n0.725092 0.800242 0.599480 O\n0.568315 0.028832 0.761184 O\n0.215054 0.325346 0.572482 O\n0.325346 0.215054 0.072482 O\n0.658043 0.237315 0.210195 O\n0.237315 0.658043 0.710195 O\n0.842832 0.395459 0.644094 O\n",
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"formula_full": "Mg4 Fe8 P8 O32",
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},
{
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