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{
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{
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{
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"structure_string": "Cd2 Sb6 S11\n1.0\n3.884688 0.000000 0.000000\n0.000000 9.362750 0.000000\n0.000000 0.780441 13.246808\nCd Sb S\n2 6 11\ndirect\n0.500000 0.748497 0.275407 Cd\n0.000000 0.281038 0.810888 Cd\n0.500000 0.245996 0.221874 Sb\n0.000000 0.735248 0.704895 Sb\n0.000000 0.555438 0.997594 Sb\n0.500000 0.444980 0.507087 Sb\n0.000000 0.076025 0.480640 Sb\n0.500000 0.943754 0.978516 Sb\n0.000000 0.175480 0.111271 S\n0.500000 0.805675 0.590742 S\n0.000000 0.654091 0.377556 S\n0.500000 0.344768 0.925740 S\n0.000000 0.780881 0.105296 S\n0.500000 0.189586 0.594407 S\n0.500000 0.024129 0.333554 S\n0.000000 0.000510 0.844370 S\n0.000000 0.321746 0.393873 S\n0.500000 0.692983 0.897666 S\n0.000000 0.472176 0.656425 S\n",
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{
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"structure_string": "Ba6 Cr6 F33\n1.0\n3.886802 -6.732138 0.000000\n3.886802 6.732138 0.000000\n0.000000 0.000000 14.275265\nBa Cr F\n6 6 33\ndirect\n0.572703 0.178722 0.662980 Ba\n0.165756 0.458789 0.806922 Ba\n0.606019 0.427297 0.996313 Ba\n0.541211 0.706968 0.473588 Ba\n0.293032 0.834244 0.140255 Ba\n0.821278 0.393981 0.329647 Ba\n0.643717 0.981313 0.885607 Cr\n0.848970 0.776404 0.725889 Cr\n0.223596 0.072566 0.392555 Cr\n0.337595 0.356283 0.218940 Cr\n0.927434 0.151030 0.059222 Cr\n0.018687 0.662405 0.552273 Cr\n0.657111 0.061757 0.022724 F\n0.527918 0.720118 0.936800 F\n0.404647 0.342889 0.356057 F\n0.103731 0.500811 0.491766 F\n0.518734 0.264874 0.183396 F\n0.944548 0.590578 0.176579 F\n0.499189 0.602921 0.158432 F\n0.409422 0.353970 0.843246 F\n0.746140 0.481266 0.516730 F\n0.204548 0.279920 0.095286 F\n0.397079 0.896269 0.825099 F\n0.938243 0.595353 0.689390 F\n0.334323 0.057525 0.009491 F\n0.994564 0.402734 0.015936 F\n0.723202 0.665677 0.342824 F\n0.279882 0.807800 0.603466 F\n0.936002 0.097820 0.924604 F\n0.075373 0.795452 0.428619 F\n0.010810 0.100191 0.405119 F\n0.942475 0.276798 0.676158 F\n0.089381 0.989190 0.738452 F\n0.597266 0.591829 0.682602 F\n0.408171 0.005436 0.349269 F\n0.161818 0.063998 0.257937 F\n0.720080 0.924627 0.761953 F\n0.735126 0.253860 0.850063 F\n0.192200 0.472082 0.270133 F\n0.833829 0.687629 0.842973 F\n0.853800 0.166171 0.176306 F\n0.899809 0.910619 0.071786 F\n0.646030 0.055452 0.509913 F\n0.902180 0.838182 0.591271 F\n0.312371 0.146200 0.509639 F\n",
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"formula_full": "Ba6 Cr6 F33",
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{
"id": "mp-760470",
"created_at": "2022-09-04T14:47:23.246423Z",
"structure_string": "Ce2 U1 O6\n1.0\n-1.935922 2.733256 5.737779\n1.935922 -2.733256 5.737779\n1.935922 2.733256 -5.737779\nCe U O\n2 1 6\ndirect\n0.166219 0.666219 0.500000 Ce\n0.833781 0.333781 0.500000 Ce\n0.500000 0.000000 0.500000 U\n0.414413 0.160115 0.254298 O\n0.265784 0.500000 0.765784 O\n0.905816 0.160115 0.745702 O\n0.094184 0.839885 0.254298 O\n0.734216 0.500000 0.234216 O\n0.585587 0.839885 0.745702 O\n",
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{
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"structure_string": "Na4 C2 O5\n1.0\n2.675754 4.300090 0.000000\n-2.675754 4.300090 0.000000\n0.000000 1.118613 6.101774\nNa C O\n4 2 5\ndirect\n0.004491 0.004491 0.008809 Na\n0.334648 0.334648 0.735095 Na\n0.668028 0.668028 0.268464 Na\n0.998983 0.998983 0.503967 Na\n0.316558 0.316558 0.248399 C\n0.661554 0.661554 0.761207 C\n0.597617 0.183325 0.282385 O\n0.183325 0.597617 0.282385 O\n0.808109 0.387010 0.718061 O\n0.387010 0.808109 0.718061 O\n0.788675 0.788675 0.845167 O\n",
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"formula_full": "Na4 C2 O5",
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{
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{
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"structure_string": "Li4 Co4 P8 O28\n1.0\n7.889394 0.000000 0.000000\n0.000000 7.202030 0.000000\n0.000000 3.341260 8.909513\nLi Co P O\n4 4 8 28\ndirect\n0.978396 0.698661 0.785582 Li\n0.521604 0.698661 0.285582 Li\n0.021604 0.301339 0.214418 Li\n0.478396 0.301339 0.714418 Li\n0.992332 0.737501 0.248555 Co\n0.492332 0.262499 0.251445 Co\n0.007668 0.262499 0.751445 Co\n0.507668 0.737501 0.748555 Co\n0.710436 0.330355 0.952868 P\n0.289564 0.669645 0.047132 P\n0.239963 0.082229 0.044980 P\n0.260037 0.082229 0.544980 P\n0.210436 0.669645 0.547132 P\n0.760037 0.917771 0.955020 P\n0.739963 0.917771 0.455020 P\n0.789564 0.330355 0.452868 P\n0.106921 0.618487 0.104567 O\n0.200680 0.688476 0.382173 O\n0.211447 0.189349 0.875761 O\n0.288553 0.189349 0.375761 O\n0.799320 0.311524 0.617827 O\n0.864235 0.799759 0.400366 O\n0.340100 0.879581 0.063372 O\n0.923481 0.457436 0.345484 O\n0.840100 0.120419 0.436628 O\n0.423481 0.542564 0.154516 O\n0.393079 0.618487 0.604567 O\n0.711447 0.810651 0.624239 O\n0.659900 0.120419 0.936628 O\n0.135765 0.200241 0.599634 O\n0.700680 0.311524 0.117827 O\n0.421915 0.027876 0.640494 O\n0.893079 0.381513 0.895433 O\n0.921915 0.972124 0.859506 O\n0.299320 0.688476 0.882173 O\n0.159900 0.879581 0.563372 O\n0.364235 0.200241 0.099634 O\n0.606921 0.381513 0.395433 O\n0.076519 0.542564 0.654516 O\n0.576519 0.457436 0.845484 O\n0.578085 0.972124 0.359506 O\n0.078085 0.027876 0.140494 O\n0.788553 0.810651 0.124239 O\n0.635765 0.799759 0.900366 O\n",
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{
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"structure_string": "La1 Ce1 Hg2\n1.0\n0.000000 3.858195 3.858195\n3.858195 0.000000 3.858195\n3.858195 3.858195 0.000000\nLa Ce Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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Sr\n0.666667 0.333333 0.500021 Sr\n0.666667 0.333333 0.375320 Sr\n0.666667 0.333333 0.873721 Sr\n0.666667 0.333333 0.749649 Sr\n0.666667 0.333333 0.624157 Sr\n0.988118 0.733503 0.187232 Sr\n0.991858 0.750222 0.436470 Sr\n0.991753 0.748535 0.686688 Sr\n0.991844 0.748948 0.937055 Sr\n0.745385 0.011882 0.187232 Sr\n0.758365 0.008142 0.436470 Sr\n0.756782 0.008247 0.686688 Sr\n0.757105 0.008156 0.937055 Sr\n0.035378 0.406202 0.187641 P\n0.029653 0.398570 0.437794 P\n0.029342 0.397777 0.687606 P\n0.029624 0.397549 0.937447 P\n0.370824 0.964622 0.187641 P\n0.368917 0.970347 0.437794 P\n0.368435 0.970658 0.687606 P\n0.367925 0.970376 0.937447 P\n0.398278 0.365440 0.061749 P\n0.404410 0.373309 0.312957 P\n0.397710 0.368411 0.562565 P\n0.397713 0.368416 0.812637 P\n0.593798 0.629176 0.187641 P\n0.601430 0.631083 0.437794 P\n0.602223 0.631565 0.687606 P\n0.602451 0.632075 0.937447 P\n0.634560 0.032838 0.061749 P\n0.626691 0.031102 0.312957 P\n0.631589 0.029300 0.562565 P\n0.631584 0.029297 0.812637 P\n0.967162 0.601722 0.061749 P\n0.968898 0.595590 0.312957 P\n0.970700 0.602290 0.562565 P\n0.970703 0.602287 0.812637 P\n0.000000 0.000000 0.111180 Br\n0.000000 0.000000 0.236924 Br\n0.264995 0.913076 0.144643 O\n0.268149 0.910279 0.230819 O\n0.262216 0.918917 0.394998 O\n0.261533 0.919647 0.644882 O\n0.262118 0.918234 0.730538 O\n0.262263 0.917606 0.480587 O\n0.261113 0.918908 0.894723 O\n0.261421 0.917547 0.980326 O\n0.147146 0.667904 0.062795 O\n0.149425 0.668798 0.312878 O\n0.150847 0.670824 0.562818 O\n0.150853 0.670747 0.812857 O\n0.123240 0.588293 0.186537 O\n0.117105 0.580639 0.437615 O\n0.117318 0.579919 0.687496 O\n0.116654 0.579628 0.937642 O\n0.086924 0.351919 0.144643 O\n0.081083 0.343299 0.394998 O\n0.089721 0.357871 0.230819 O\n0.080353 0.341886 0.644882 O\n0.082394 0.344657 0.480587 O\n0.081092 0.342205 0.894723 O\n0.081766 0.343884 0.730538 O\n0.082453 0.343874 0.980326 O\n0.463534 0.882895 0.437615 O\n0.465053 0.876760 0.186537 O\n0.462973 0.883346 0.937642 O\n0.462601 0.882682 0.687496 O\n0.332096 0.479243 0.062795 O\n0.331202 0.480627 0.312878 O\n0.329176 0.480023 0.562818 O\n0.329253 0.480106 0.812857 O\n0.520757 0.852854 0.062795 O\n0.519373 0.850575 0.312878 O\n0.519894 0.849147 0.812857 O\n0.519977 0.849153 0.562818 O\n0.411707 0.534947 0.186537 O\n0.419361 0.536466 0.437615 O\n0.420081 0.537399 0.687496 O\n0.420372 0.537027 0.937642 O\n0.365879 0.270795 0.106451 O\n0.325342 0.249763 0.021351 O\n0.347516 0.264328 0.355171 O\n0.357426 0.270366 0.269319 O\n0.341925 0.261637 0.519816 O\n0.343827 0.262030 0.605488 O\n0.341923 0.261675 0.769865 O\n0.343837 0.262042 0.855545 O\n0.648081 0.735005 0.144643 O\n0.642129 0.731851 0.230819 O\n0.656701 0.737784 0.394998 O\n0.655343 0.737737 0.480587 O\n0.658114 0.738467 0.644882 O\n0.656116 0.737882 0.730538 O\n0.657795 0.738887 0.894723 O\n0.656126 0.738579 0.980326 O\n0.579380 0.458967 0.056355 O\n0.586214 0.469644 0.314209 O\n0.579897 0.462628 0.562484 O\n0.579885 0.462596 0.812473 O\n0.482802 0.145006 0.187277 O\n0.479802 0.150599 0.438003 O\n0.480032 0.150821 0.687806 O\n0.478760 0.150592 0.937398 O\n0.662204 0.517198 0.187277 O\n0.670797 0.520198 0.438003 O\n0.670790 0.519968 0.687806 O\n0.671832 0.521240 0.937398 O\n0.541033 0.120413 0.056355 O\n0.530356 0.116569 0.314209 O\n0.537404 0.117289 0.812473 O\n0.537372 0.117269 0.562484 O\n0.924421 0.674658 0.021351 O\n0.912940 0.642574 0.269319 O\n0.904917 0.634121 0.106451 O\n0.919752 0.658077 0.769865 O\n0.916812 0.652484 0.355171 O\n0.919712 0.658075 0.519816 O\n0.918202 0.656173 0.605488 O\n0.918206 0.656163 0.855545 O\n0.879587 0.420620 0.056355 O\n0.883431 0.413786 0.314209 O\n0.882731 0.420103 0.562484 O\n0.882711 0.420115 0.812473 O\n0.854994 0.337796 0.187277 O\n0.849401 0.329203 0.438003 O\n0.849408 0.328168 0.937398 O\n0.849179 0.329210 0.687806 O\n0.750237 0.075579 0.021351 O\n0.729205 0.095083 0.106451 O\n0.729634 0.087060 0.269319 O\n0.738363 0.080288 0.519816 O\n0.735672 0.083188 0.355171 O\n0.737970 0.081798 0.605488 O\n0.738325 0.080248 0.769865 O\n0.737958 0.081794 0.855545 O\n0.000000 0.000000 0.442446 F\n0.000000 0.000000 0.337785 F\n0.000000 0.000000 0.563477 F\n0.000000 0.000000 0.688264 F\n0.000000 0.000000 0.813361 F\n0.000000 0.000000 0.939646 F\n",
"nsites": 168,
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"elements": [
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],
"chemical_system": "Br-F-O-P-Sr",
"density": 4.021200623473035,
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"volume": 2501.5906932809403,
"volume_molar": 8.96722099931179,
"formula_full": "Sr40 P24 Br2 O96 F6",
"formula_reduced": "Sr20P12Br(O16F)3",
"formula_anonymous": "AB3C12D20E48",
"energy": -1256.84533233,
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"updated_at": "2021-11-28T01:38:05.905000Z",
"spacegroup": 143
},
{
"id": "mp-581412",
"created_at": "2022-09-04T14:47:23.377181Z",
"structure_string": "Zn12 S12\n1.0\n3.849687 -0.002317 37.628542\n1.917835 3.337964 37.628542\n-0.004006 -0.002317 37.824956\nZn S\n12 12\ndirect\n0.083339 0.083339 0.083339 Zn\n0.527786 0.527786 0.527786 Zn\n0.611120 0.611120 0.611120 Zn\n0.166673 0.166673 0.166673 Zn\n0.361126 0.361126 0.361126 Zn\n0.805553 0.805553 0.805553 Zn\n0.888883 0.888883 0.888883 Zn\n0.722222 0.722222 0.722222 Zn\n0.000002 0.000002 0.000002 Zn\n0.305564 0.305564 0.305564 Zn\n0.444454 0.444454 0.444454 Zn\n0.250006 0.250006 0.250006 Zn\n0.104164 0.104164 0.104164 S\n0.909709 0.909709 0.909709 S\n0.270815 0.270815 0.270815 S\n0.381939 0.381939 0.381939 S\n0.465272 0.465272 0.465272 S\n0.826380 0.826380 0.826380 S\n0.743048 0.743048 0.743048 S\n0.548604 0.548604 0.548604 S\n0.187497 0.187497 0.187497 S\n0.020844 0.020844 0.020844 S\n0.631957 0.631957 0.631957 S\n0.326368 0.326368 0.326368 S\n",
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"volume": 486.89511842643503,
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"formula_full": "Zn12 S12",
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"spacegroup": 160
},
{
"id": "mp-1035249",
"created_at": "2022-09-04T14:47:23.304323Z",
"structure_string": "Mg14 Cu1 Si1 O16\n1.0\n4.251064 0.000000 0.000000\n0.000000 8.555532 0.000000\n0.000000 0.000000 8.592937\nMg Cu Si O\n14 1 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.756612 0.000000 Mg\n0.500000 0.243388 0.000000 Mg\n0.500000 0.752711 0.500000 Mg\n0.500000 0.247289 0.500000 Mg\n0.500000 0.000000 0.751919 Mg\n0.500000 0.500000 0.748813 Mg\n0.500000 0.000000 0.248081 Mg\n0.500000 0.500000 0.251187 Mg\n0.000000 0.756069 0.749480 Mg\n0.000000 0.243931 0.749480 Mg\n0.000000 0.756069 0.250520 Mg\n0.000000 0.243931 0.250520 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.733759 O\n0.000000 0.500000 0.760284 O\n0.000000 0.000000 0.266241 O\n0.000000 0.500000 0.239716 O\n0.500000 0.749349 0.752402 O\n0.500000 0.250651 0.752402 O\n0.500000 0.749349 0.247598 O\n0.500000 0.250651 0.247598 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.710572 0.000000 O\n0.000000 0.289428 0.000000 O\n0.000000 0.744218 0.500000 O\n0.000000 0.255782 0.500000 O\n",
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"elements": [
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"Cu",
"Si",
"O"
],
"chemical_system": "Cu-Mg-O-Si",
"density": 3.654963144243407,
"density_atomic": 0.10239144858593001,
"volume": 312.526099024223,
"volume_molar": 5.881487998429906,
"formula_full": "Mg14 Cu1 Si1 O16",
"formula_reduced": "Mg14CuSiO16",
"formula_anonymous": "ABC14D16",
"energy": -200.82155802,
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"updated_at": "2021-11-28T01:38:03.225000Z",
"spacegroup": 47
}
]
}