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{
"id": "mp-1040270",
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"structure_string": "K1 Mg30 Si1 O32\n1.0\n8.597740 0.000000 0.000000\n0.000000 8.597740 0.000000\n0.000000 0.000000 8.608622\nK Mg Si O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249216 0.249216 0.000000 Mg\n0.249216 0.750784 0.000000 Mg\n0.750784 0.249216 0.000000 Mg\n0.750784 0.750784 0.000000 Mg\n0.248970 0.248970 0.500000 Mg\n0.248970 0.751030 0.500000 Mg\n0.751030 0.248970 0.500000 Mg\n0.751030 0.751030 0.500000 Mg\n0.000000 0.250337 0.252432 Mg\n0.000000 0.749663 0.252432 Mg\n0.500000 0.248456 0.252017 Mg\n0.500000 0.751544 0.252017 Mg\n0.000000 0.250337 0.747568 Mg\n0.000000 0.749663 0.747568 Mg\n0.500000 0.248456 0.747983 Mg\n0.500000 0.751544 0.747983 Mg\n0.250337 0.000000 0.252432 Mg\n0.248456 0.500000 0.252017 Mg\n0.749663 0.000000 0.252432 Mg\n0.751544 0.500000 0.252017 Mg\n0.250337 0.000000 0.747568 Mg\n0.248456 0.500000 0.747983 Mg\n0.749663 0.000000 0.747568 Mg\n0.751544 0.500000 0.747983 Mg\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.273575 O\n0.000000 0.500000 0.250774 O\n0.500000 0.000000 0.250774 O\n0.500000 0.500000 0.223829 O\n0.000000 0.000000 0.726425 O\n0.000000 0.500000 0.749226 O\n0.500000 0.000000 0.749226 O\n0.500000 0.500000 0.776171 O\n0.251160 0.251160 0.248609 O\n0.251160 0.748840 0.248609 O\n0.748840 0.251160 0.248609 O\n0.748840 0.748840 0.248609 O\n0.251160 0.251160 0.751391 O\n0.251160 0.748840 0.751391 O\n0.748840 0.251160 0.751391 O\n0.748840 0.748840 0.751391 O\n0.000000 0.276288 0.000000 O\n0.000000 0.723712 0.000000 O\n0.500000 0.283105 0.000000 O\n0.500000 0.716895 0.000000 O\n0.000000 0.255875 0.500000 O\n0.000000 0.744125 0.500000 O\n0.500000 0.255449 0.500000 O\n0.500000 0.744551 0.500000 O\n0.276288 0.000000 0.000000 O\n0.283105 0.500000 0.000000 O\n0.723712 0.000000 0.000000 O\n0.716895 0.500000 0.000000 O\n0.255875 0.000000 0.500000 O\n0.255449 0.500000 0.500000 O\n0.744125 0.000000 0.500000 O\n0.744551 0.500000 0.500000 O\n",
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"spacegroup": 123
},
{
"id": "mp-27569",
"created_at": "2022-09-04T14:48:08.153861Z",
"structure_string": "Na14 Mn2 O9\n1.0\n6.738757 0.000000 0.000000\n-3.369378 5.835935 0.000000\n0.000000 0.000000 9.438260\nNa Mn O\n14 2 9\ndirect\n0.000000 0.000000 0.251783 Na\n0.000000 0.000000 0.748217 Na\n0.067470 0.377010 0.591478 Na\n0.622990 0.690460 0.591478 Na\n0.309540 0.932530 0.591478 Na\n0.932530 0.622990 0.408522 Na\n0.377010 0.309540 0.408522 Na\n0.690460 0.067470 0.408522 Na\n0.679773 0.638709 0.091423 Na\n0.361291 0.041063 0.091423 Na\n0.958937 0.320227 0.091423 Na\n0.320227 0.361291 0.908577 Na\n0.638709 0.958937 0.908577 Na\n0.041063 0.679773 0.908577 Na\n0.333333 0.666667 0.262293 Mn\n0.666667 0.333333 0.737707 Mn\n0.333333 0.666667 0.038686 O\n0.666667 0.333333 0.961314 O\n0.000000 0.000000 0.000000 O\n0.947757 0.642825 0.662660 O\n0.357175 0.304932 0.662660 O\n0.695068 0.052243 0.662660 O\n0.052243 0.357175 0.337340 O\n0.642825 0.695068 0.337340 O\n0.304932 0.947757 0.337340 O\n",
"nsites": 25,
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"volume": 371.1779586523557,
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"formula_full": "Na14 Mn2 O9",
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},
{
"id": "mp-20345",
"created_at": "2022-09-04T14:48:08.157019Z",
"structure_string": "Gd2 Co2 C2\n1.0\n3.628522 0.000000 0.000000\n0.000000 3.628522 0.000000\n0.000000 0.000000 7.078231\nGd Co C\n2 2 2\ndirect\n0.000000 0.000000 0.750000 Gd\n0.000000 0.000000 0.250000 Gd\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n",
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"Co",
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],
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"density": 8.132027926933496,
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"formula_full": "Gd2 Co2 C2",
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"formula_anonymous": "ABC",
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},
{
"id": "mp-677072",
"created_at": "2022-09-04T14:48:08.161420Z",
"structure_string": "Ca1 In2 Te4\n1.0\n-4.142352 4.142352 3.559977\n4.142352 -4.142352 3.559977\n4.142352 4.142352 -3.559977\nCa In Te\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.560631 0.060631 0.121263 Te\n0.439369 0.560631 0.500000 Te\n0.060631 0.939369 0.500000 Te\n0.939369 0.439369 0.878737 Te\n",
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"In",
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],
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"volume": 244.3437218733445,
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"formula_anonymous": "AB2C4",
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"spacegroup": 97
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{
"id": "mp-1235524",
"created_at": "2022-09-04T14:48:08.161977Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.667946 -0.011801 -3.825696\n-2.142667 6.734372 -3.748405\n-0.067382 0.002965 7.658891\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.252176 0.759890 0.504042 K\n0.709624 0.138454 0.416466 K\n0.496031 0.487982 0.992295 Ba\n0.865752 0.593343 0.735046 Li\n0.000417 0.002456 0.001858 Co\n0.199013 0.816740 0.020049 N\n0.805104 0.193599 0.997773 N\n0.194797 0.193906 0.389402 N\n0.818303 0.817922 0.617504 N\n0.193859 0.193687 0.000103 N\n0.799082 0.818538 0.000146 N\n0.652279 0.168922 0.801409 O\n0.838963 0.341907 0.189260 O\n0.153149 0.655456 0.824318 O\n0.363578 0.848120 0.210890 O\n0.366830 0.169954 0.024195 O\n0.671702 0.652972 0.502206 O\n0.834586 0.656539 0.992272 O\n0.635753 0.846908 0.995481 O\n0.846392 0.850726 0.486581 O\n0.351614 0.344455 0.504681 O\n0.149264 0.167633 0.515061 O\n0.149944 0.342394 0.987297 O\n",
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],
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{
"id": "mp-1094905",
"created_at": "2022-09-04T14:48:08.163005Z",
"structure_string": "Mg1 Ti3\n1.0\n2.856701 0.000000 0.000000\n0.000000 4.858783 0.000000\n0.000000 0.000000 5.279635\nMg Ti\n1 3\ndirect\n0.000000 0.500000 0.322611 Mg\n0.000000 0.000000 0.984332 Ti\n0.500000 0.000000 0.530178 Ti\n0.500000 0.500000 0.829545 Ti\n",
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"spacegroup": 25
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{
"id": "mp-1173503",
"created_at": "2022-09-04T14:48:08.170040Z",
"structure_string": "Na4 Pr8 Ti8 Mn4 O36\n1.0\n5.556170 0.000000 0.000000\n0.212801 5.601406 0.000000\n0.116373 0.159682 23.157145\nNa Pr Ti Mn O\n4 8 8 4 36\ndirect\n0.494689 0.483149 0.082774 Na\n0.991579 0.019335 0.583140 Na\n0.989354 0.015935 0.916068 Na\n0.995180 0.019705 0.249911 Na\n0.016295 0.960933 0.750582 Pr\n0.014773 0.961032 0.417186 Pr\n0.011097 0.965688 0.082802 Pr\n0.507026 0.541111 0.917216 Pr\n0.509198 0.540482 0.582843 Pr\n0.509823 0.539853 0.248723 Pr\n0.496458 0.462522 0.416217 Pr\n0.497378 0.462706 0.749953 Pr\n0.483996 0.998366 0.999129 Ti\n0.504511 0.001910 0.662434 Ti\n0.503343 0.001264 0.329113 Ti\n0.517234 0.018719 0.165776 Ti\n0.001520 0.492952 0.837220 Ti\n0.000857 0.492658 0.503570 Ti\n0.018734 0.500404 0.166957 Ti\n0.979797 0.488827 0.001417 Ti\n0.505924 0.001569 0.834513 Mn\n0.504217 0.000728 0.500647 Mn\n0.000743 0.494514 0.666240 Mn\n0.999853 0.494444 0.332231 Mn\n0.430814 0.988437 0.917459 O\n0.423252 0.981914 0.583114 O\n0.424038 0.982259 0.249326 O\n0.773681 0.775191 0.653738 O\n0.772404 0.768426 0.987048 O\n0.777982 0.777352 0.846157 O\n0.776682 0.777288 0.512630 O\n0.771807 0.774795 0.320028 O\n0.763214 0.766826 0.178736 O\n0.266052 0.705303 0.484820 O\n0.268242 0.705512 0.818676 O\n0.293118 0.736231 0.682952 O\n0.291682 0.735877 0.349354 O\n0.260539 0.719090 0.154421 O\n0.274482 0.739702 0.012479 O\n0.924488 0.515154 0.415129 O\n0.925862 0.515032 0.748728 O\n0.930430 0.515539 0.083187 O\n0.082524 0.484829 0.917229 O\n0.080990 0.481258 0.583580 O\n0.077237 0.482186 0.249314 O\n0.729912 0.280670 0.986923 O\n0.721976 0.308857 0.845045 O\n0.721570 0.306859 0.511066 O\n0.688590 0.282676 0.655070 O\n0.686521 0.282426 0.321641 O\n0.716119 0.270825 0.179698 O\n0.222876 0.224920 0.684159 O\n0.225638 0.221293 0.817363 O\n0.221007 0.224268 0.350444 O\n0.218384 0.216122 0.152401 O\n0.227955 0.227249 0.014944 O\n0.225474 0.221792 0.483699 O\n0.586442 0.018628 0.751497 O\n0.584822 0.017810 0.417865 O\n0.579615 0.008600 0.083413 O\n",
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"volume": 720.7050953123145,
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"formula_full": "Na4 Pr8 Ti8 Mn4 O36",
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"energy": -515.84504585,
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{
"id": "mp-540268",
"created_at": "2022-09-04T14:48:08.172010Z",
"structure_string": "Li2 Mo4 P6 O24\n1.0\n4.416327 7.676844 0.000000\n-4.416327 7.676844 0.000000\n0.000000 5.098930 7.320490\nLi Mo P O\n2 4 6 24\ndirect\n0.040736 0.357679 0.954392 Li\n0.357679 0.040736 0.454392 Li\n0.360510 0.856152 0.922327 Mo\n0.145090 0.645509 0.573465 Mo\n0.856152 0.360510 0.422327 Mo\n0.645509 0.145090 0.073465 Mo\n0.752712 0.533925 0.757218 P\n0.042541 0.962222 0.741627 P\n0.466682 0.246549 0.748741 P\n0.533925 0.752712 0.257218 P\n0.962222 0.042541 0.241627 P\n0.246549 0.466682 0.248741 P\n0.116807 0.017304 0.057944 O\n0.003753 0.885478 0.410283 O\n0.212545 0.504154 0.416405 O\n0.058940 0.777413 0.745789 O\n0.591459 0.718998 0.760175 O\n0.017304 0.116807 0.557944 O\n0.276723 0.404125 0.753731 O\n0.704740 0.379799 0.940066 O\n0.445349 0.076731 0.764135 O\n0.492362 0.789646 0.094000 O\n0.777413 0.058940 0.245789 O\n0.076731 0.445349 0.264135 O\n0.379799 0.704740 0.440066 O\n0.624005 0.289234 0.569252 O\n0.926295 0.545151 0.750359 O\n0.232605 0.943458 0.729145 O\n0.504154 0.212545 0.916405 O\n0.289234 0.624005 0.069252 O\n0.545151 0.926295 0.250359 O\n0.718998 0.591459 0.260175 O\n0.404125 0.276723 0.253731 O\n0.943458 0.232605 0.229145 O\n0.789646 0.492362 0.594000 O\n0.885478 0.003753 0.910283 O\n",
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{
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