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{
"id": "mp-1197970",
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"structure_string": "Cs12 La4 Br24\n1.0\n4.443370 14.541845 0.000000\n-4.443370 14.541845 0.000000\n0.000000 2.236430 14.037968\nCs La Br\n12 4 24\ndirect\n0.163052 0.527286 0.645608 Cs\n0.472714 0.836948 0.854392 Cs\n0.836948 0.472714 0.354392 Cs\n0.527286 0.163052 0.145608 Cs\n0.668670 0.233183 0.426341 Cs\n0.766817 0.331330 0.073659 Cs\n0.331330 0.766817 0.573659 Cs\n0.233183 0.668670 0.926341 Cs\n0.341865 0.980710 0.199659 Cs\n0.019290 0.658135 0.300341 Cs\n0.658135 0.019290 0.800341 Cs\n0.980710 0.341865 0.699659 Cs\n0.500000 0.000000 0.500000 La\n0.000000 0.500000 0.000000 La\n0.198619 0.801381 0.250000 La\n0.801381 0.198619 0.750000 La\n0.375083 0.280225 0.419681 Br\n0.719775 0.624917 0.080319 Br\n0.624917 0.719775 0.580319 Br\n0.280225 0.375083 0.919681 Br\n0.489575 0.631406 0.320407 Br\n0.368594 0.510425 0.179593 Br\n0.510425 0.368594 0.679593 Br\n0.631406 0.489575 0.820407 Br\n0.781651 0.867809 0.533873 Br\n0.132191 0.218349 0.966127 Br\n0.218349 0.132191 0.466127 Br\n0.867809 0.781651 0.033873 Br\n0.362606 0.138055 0.691208 Br\n0.861945 0.637394 0.808792 Br\n0.637394 0.861945 0.308792 Br\n0.138055 0.362606 0.191208 Br\n0.169964 0.715979 0.438081 Br\n0.284021 0.830036 0.061919 Br\n0.830036 0.284021 0.561919 Br\n0.715979 0.169964 0.938081 Br\n0.010432 0.110595 0.295515 Br\n0.889405 0.989568 0.204485 Br\n0.989568 0.889405 0.704485 Br\n0.110595 0.010432 0.795515 Br\n",
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{
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"structure_string": "Ge2 Te5 As2\n1.0\n2.082132 -3.606359 0.000000\n2.082132 3.606359 0.000000\n0.000000 0.000000 16.965002\nGe Te As\n2 5 2\ndirect\n0.333333 0.666667 0.105410 Ge\n0.666667 0.333333 0.894590 Ge\n0.666667 0.333333 0.208294 Te\n0.333333 0.666667 0.408853 Te\n0.666667 0.333333 0.591147 Te\n0.000000 0.000000 0.000000 Te\n0.333333 0.666667 0.791706 Te\n0.000000 0.000000 0.317853 As\n0.000000 0.000000 0.682147 As\n",
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"formula_full": "Ge2 Te5 As2",
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"energy": -36.71149504,
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{
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"structure_string": "Li4 Au4 F16\n1.0\n6.642388 0.000000 0.000000\n0.000000 4.987712 0.000000\n0.000000 0.500792 10.144249\nLi Au F\n4 4 16\ndirect\n0.416958 0.500000 0.250000 Li\n0.899594 0.000000 0.750000 Li\n0.583042 0.500000 0.750000 Li\n0.100406 0.000000 0.250000 Li\n0.000000 0.500000 0.500000 Au\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.918206 0.795625 0.376068 F\n0.081794 0.204375 0.623932 F\n0.593719 0.293489 0.378570 F\n0.081794 0.795625 0.876068 F\n0.641582 0.177794 0.641955 F\n0.153617 0.322943 0.362754 F\n0.846383 0.677057 0.637246 F\n0.846383 0.322943 0.862754 F\n0.358418 0.177794 0.141955 F\n0.153617 0.677057 0.137246 F\n0.918206 0.204375 0.123932 F\n0.593719 0.706511 0.121430 F\n0.641582 0.822206 0.858045 F\n0.358418 0.822206 0.358045 F\n0.406281 0.706511 0.621430 F\n0.406281 0.293489 0.878570 F\n",
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{
"id": "mp-695596",
"created_at": "2022-09-04T14:40:13.199903Z",
"structure_string": "Ba4 Pr7 Si12 B1 N27\n1.0\n6.191093 -10.723287 0.000000\n6.191093 10.723287 0.000000\n0.000000 0.000000 5.484551\nBa Pr Si B N\n4 7 12 1 27\ndirect\n0.920433 0.488727 0.500000 Ba\n0.511273 0.431706 0.500000 Ba\n0.333333 0.666667 0.500000 Ba\n0.568294 0.079567 0.500000 Ba\n0.779286 0.023844 0.000000 Pr\n0.676593 0.705239 0.000000 Pr\n0.028646 0.323407 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.976156 0.755442 0.000000 Pr\n0.244558 0.220714 0.000000 Pr\n0.294761 0.971354 0.000000 Pr\n0.492804 0.795040 0.000000 Si\n0.758040 0.264190 0.000000 Si\n0.678374 0.870656 0.500000 Si\n0.874701 0.186176 0.500000 Si\n0.813824 0.688524 0.500000 Si\n0.735810 0.493851 0.000000 Si\n0.192282 0.321626 0.500000 Si\n0.302235 0.507196 0.000000 Si\n0.129344 0.807718 0.500000 Si\n0.311476 0.125299 0.500000 Si\n0.204960 0.697765 0.000000 Si\n0.506149 0.241960 0.000000 Si\n0.000000 0.000000 0.000000 B\n0.246314 0.963744 0.500000 N\n0.136500 0.729234 0.246250 N\n0.136500 0.729234 0.753750 N\n0.036256 0.282570 0.500000 N\n0.187353 0.551529 0.000000 N\n0.874037 0.889396 0.000000 N\n0.015359 0.125963 0.000000 N\n0.364176 0.812647 0.000000 N\n0.270766 0.407266 0.246250 N\n0.270766 0.407266 0.753750 N\n0.110604 0.984641 0.000000 N\n0.208290 0.185750 0.500000 N\n0.448471 0.635824 0.000000 N\n0.592734 0.863500 0.246250 N\n0.592734 0.863500 0.753750 N\n0.401922 0.179917 0.242373 N\n0.401922 0.179917 0.757627 N\n0.717430 0.753686 0.500000 N\n0.576457 0.401458 0.000000 N\n0.777995 0.598078 0.242373 N\n0.777995 0.598078 0.757627 N\n0.598542 0.174999 0.000000 N\n0.977460 0.791710 0.500000 N\n0.825001 0.423543 0.000000 N\n0.820083 0.222005 0.757627 N\n0.820083 0.222005 0.242373 N\n0.814250 0.022540 0.500000 N\n",
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"formula_full": "Ba4 Pr7 Si12 B1 N27",
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{
"id": "mp-1006099",
"created_at": "2022-09-04T14:40:13.209331Z",
"structure_string": "Lu4 B16 Rh16\n1.0\n-3.758371 3.758371 7.448065\n3.758371 -3.758371 7.448065\n3.758371 3.758371 -7.448065\nLu B Rh\n4 16 16\ndirect\n0.750000 0.750000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.500000 Lu\n0.250000 0.250000 0.000000 Lu\n0.747643 0.054825 0.967049 B\n0.087776 0.780594 0.032951 B\n0.502357 0.969406 0.807183 B\n0.162224 0.695175 0.192817 B\n0.445175 0.752357 0.032951 B\n0.719406 0.412224 0.967049 B\n0.530594 0.997643 0.192817 B\n0.804825 0.337776 0.807183 B\n0.002357 0.195175 0.532951 B\n0.662224 0.469406 0.467049 B\n0.247643 0.280594 0.692817 B\n0.587776 0.554825 0.307183 B\n0.304825 0.497643 0.467049 B\n0.030594 0.837776 0.532951 B\n0.219406 0.252357 0.307183 B\n0.945175 0.912224 0.692817 B\n0.696783 0.159072 0.229268 Rh\n0.929805 0.467515 0.770732 Rh\n0.553217 0.282485 0.962289 Rh\n0.320195 0.590928 0.037711 Rh\n0.340928 0.803217 0.770732 Rh\n0.032485 0.570195 0.229268 Rh\n0.217515 0.946783 0.037711 Rh\n0.909072 0.179805 0.962289 Rh\n0.053217 0.090928 0.270732 Rh\n0.820195 0.782485 0.729268 Rh\n0.196783 0.967515 0.537711 Rh\n0.429805 0.659072 0.462289 Rh\n0.409072 0.446783 0.729268 Rh\n0.717515 0.679805 0.270732 Rh\n0.532485 0.303217 0.462289 Rh\n0.840928 0.070195 0.537711 Rh\n",
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{
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"structure_string": "In1 Cu3 Hg1 Se4\n1.0\n6.042629 0.000000 0.000000\n0.000000 6.042629 0.000000\n0.000000 0.000000 6.042629\nIn Cu Hg Se\n1 3 1 4\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Hg\n0.246266 0.246266 0.246266 Se\n0.753734 0.753734 0.246266 Se\n0.246266 0.753734 0.753734 Se\n0.753734 0.246266 0.753734 Se\n",
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{
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{
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"structure_string": "Li12 V6 P16 O58\n1.0\n9.790209 0.000000 0.000000\n4.890186 8.510822 0.000000\n0.012250 0.007043 13.945595\nLi V P O\n12 6 16 58\ndirect\n0.096262 0.678202 0.942585 Li\n0.232879 0.663266 0.436727 Li\n0.097670 0.234677 0.438362 Li\n0.224337 0.084492 0.942430 Li\n0.682428 0.224834 0.942242 Li\n0.332971 0.901940 0.557700 Li\n0.662726 0.096184 0.438382 Li\n0.780195 0.908771 0.062369 Li\n0.660323 0.668554 0.888588 Li\n0.761395 0.333341 0.559087 Li\n0.917851 0.307009 0.062201 Li\n0.985518 0.969031 0.500282 Li\n0.435001 0.000576 0.748096 V\n0.565813 0.000687 0.248087 V\n0.431132 0.569271 0.248300 V\n0.562981 0.438291 0.751336 V\n0.999680 0.569752 0.745247 V\n0.001964 0.437784 0.253090 V\n0.090018 0.680298 0.157357 P\n0.229237 0.686939 0.656380 P\n0.084487 0.228586 0.656861 P\n0.333653 0.332587 0.870505 P\n0.333256 0.334158 0.372380 P\n0.229434 0.088300 0.157750 P\n0.314349 0.912935 0.341777 P\n0.678732 0.232841 0.158054 P\n0.314926 0.773985 0.842248 P\n0.687743 0.087855 0.655552 P\n0.771648 0.908603 0.840146 P\n0.663750 0.668049 0.629556 P\n0.670744 0.665329 0.129377 P\n0.914447 0.779599 0.340255 P\n0.770573 0.314284 0.342291 P\n0.910911 0.321779 0.842831 P\n0.005515 0.796497 0.421670 O\n0.087033 0.660266 0.663364 O\n0.231643 0.755708 0.925583 O\n0.255443 0.661890 0.163559 O\n0.103287 0.519963 0.176516 O\n0.185884 0.481207 0.830731 O\n0.090595 0.380071 0.671719 O\n0.006102 0.244957 0.931454 O\n0.083351 0.253440 0.160950 O\n0.320656 0.490686 0.334082 O\n0.383340 0.530304 0.667800 O\n0.186362 0.323842 0.330182 O\n0.339991 0.321926 0.977183 O\n0.324997 0.334413 0.479845 O\n0.338463 0.181230 0.825097 O\n0.517858 0.376262 0.177094 O\n0.484501 0.334109 0.829334 O\n0.249490 0.082049 0.656865 O\n0.207959 0.998575 0.248835 O\n0.222839 0.001435 0.430706 O\n0.244617 0.002718 0.066975 O\n0.381072 0.098093 0.179888 O\n0.487643 0.190576 0.333095 O\n0.332717 0.921619 0.844438 O\n0.531369 0.087679 0.666937 O\n0.664608 0.254850 0.662525 O\n0.214003 0.797870 0.744691 O\n0.221699 0.774649 0.565155 O\n0.771169 0.223266 0.430703 O\n0.334922 0.746298 0.341789 O\n0.471391 0.908769 0.329856 O\n0.667156 0.081253 0.156766 O\n0.506648 0.814695 0.670027 O\n0.628046 0.883855 0.824393 O\n0.753032 0.001872 0.929856 O\n0.776870 0.010413 0.565306 O\n0.792981 0.996091 0.749037 O\n0.742706 0.919661 0.339144 O\n0.524951 0.668209 0.173826 O\n0.483949 0.629956 0.826526 O\n0.677475 0.814648 0.164015 O\n0.679331 0.655546 0.021565 O\n0.655247 0.663428 0.522865 O\n0.804627 0.677361 0.673156 O\n0.614802 0.469403 0.329252 O\n0.671122 0.514128 0.673195 O\n0.922340 0.745133 0.842237 O\n0.989129 0.800444 0.241805 O\n0.003050 0.752924 0.065744 O\n0.915875 0.622836 0.334716 O\n0.821507 0.515521 0.171759 O\n0.890908 0.486823 0.824680 O\n0.746184 0.338066 0.846979 O\n0.758470 0.245319 0.068378 O\n0.792520 0.208760 0.248493 O\n0.913595 0.338947 0.343968 O\n0.994014 0.230725 0.568281 O\n0.996153 0.211714 0.751038 O\n",
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