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{
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{
"id": "mp-1093987",
"created_at": "2022-09-04T14:39:48.744305Z",
"structure_string": "La2 Mg1 In1\n1.0\n-6.272669 6.413873 8.674547\n6.272669 -6.413873 8.674547\n6.272669 6.413873 -8.674547\nLa Mg In\n2 1 1\ndirect\n0.000000 0.262881 0.262881 La\n0.000000 0.737119 0.737119 La\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 In\n",
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{
"id": "mp-1211559",
"created_at": "2022-09-04T14:39:48.442929Z",
"structure_string": "K4 Pt4 N8 O20\n1.0\n15.759118 0.000000 0.000000\n0.000000 5.347561 0.000000\n0.000000 3.911842 7.143929\nK Pt N O\n4 4 8 20\ndirect\n0.657157 0.883731 0.064300 K\n0.342843 0.116269 0.935700 K\n0.157157 0.116269 0.435700 K\n0.842843 0.883731 0.564300 K\n0.969888 0.616728 0.127498 Pt\n0.030112 0.383272 0.872502 Pt\n0.469888 0.383272 0.372502 Pt\n0.530112 0.616728 0.627498 Pt\n0.531067 0.254685 0.205264 N\n0.468933 0.745315 0.794736 N\n0.031067 0.745315 0.294736 N\n0.968933 0.254685 0.705264 N\n0.852783 0.674721 0.203556 N\n0.147217 0.325279 0.796444 N\n0.352783 0.325279 0.296444 N\n0.647217 0.674721 0.703556 N\n0.801650 0.471014 0.265872 O\n0.198350 0.528986 0.734128 O\n0.301650 0.528986 0.234128 O\n0.698350 0.471014 0.765872 O\n0.575001 0.510895 0.439963 O\n0.424999 0.489105 0.560037 O\n0.075001 0.489105 0.060037 O\n0.924999 0.510895 0.939963 O\n0.993567 0.865375 0.373068 O\n0.006433 0.134625 0.626932 O\n0.493567 0.134625 0.126932 O\n0.506433 0.865375 0.873068 O\n0.830100 0.915720 0.178392 O\n0.169900 0.084280 0.821608 O\n0.330100 0.084280 0.321608 O\n0.669900 0.915720 0.678392 O\n0.609930 0.289168 0.189340 O\n0.390070 0.710832 0.810660 O\n0.109930 0.710832 0.310660 O\n0.890070 0.289168 0.689340 O\n",
"nsites": 36,
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"elements": [
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"volume": 602.0392199592169,
"volume_molar": 10.07101368231946,
"formula_full": "K4 Pt4 N8 O20",
"formula_reduced": "KPtN2O5",
"formula_anonymous": "ABC2D5",
"energy": -228.80594147,
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"spacegroup": 14
},
{
"id": "mp-706258",
"created_at": "2022-09-04T14:39:48.457464Z",
"structure_string": "Sr8 La12 Ti8 Cr12 O60\n1.0\n5.556692 0.000000 0.000000\n-0.004572 5.597727 0.000000\n-0.025920 -0.025009 39.276080\nSr La Ti Cr O\n8 12 8 12 60\ndirect\n0.009295 0.996240 0.049827 Sr\n0.008853 0.997551 0.250434 Sr\n0.009843 0.998810 0.450517 Sr\n0.010240 0.994339 0.650330 Sr\n0.011140 0.993703 0.850103 Sr\n0.491089 0.498356 0.350326 Sr\n0.491244 0.497727 0.150436 Sr\n0.492006 0.499174 0.550395 Sr\n0.489709 0.499935 0.748305 La\n0.488642 0.500017 0.948332 La\n0.510493 0.504592 0.050775 La\n0.510572 0.505482 0.250871 La\n0.510662 0.506507 0.650436 La\n0.508973 0.502146 0.450680 La\n0.511724 0.505746 0.850574 La\n0.989519 0.006292 0.150653 La\n0.989009 0.007546 0.350871 La\n0.985070 0.004398 0.550630 La\n0.986617 0.006119 0.748261 La\n0.985530 0.006246 0.947980 La\n0.999855 0.501759 0.000322 Ti\n0.999812 0.501786 0.399993 Ti\n0.000259 0.500205 0.500526 Ti\n0.000759 0.497178 0.601247 Ti\n0.000363 0.500865 0.800620 Ti\n0.499824 0.000107 0.100353 Ti\n0.499614 0.999815 0.300688 Ti\n0.000255 0.499974 0.200637 Ti\n0.000355 0.500067 0.099999 Cr\n0.999979 0.500528 0.699993 Cr\n0.999923 0.500007 0.899733 Cr\n0.499103 0.000143 0.999678 Cr\n0.499726 0.999977 0.200254 Cr\n0.499369 0.999793 0.500053 Cr\n0.499511 0.000273 0.599946 Cr\n0.498895 0.000148 0.899603 Cr\n0.499759 0.999959 0.400283 Cr\n0.498926 0.000184 0.699705 Cr\n0.499632 0.000146 0.800083 Cr\n0.000275 0.500140 0.300108 Cr\n0.995534 0.442539 0.049008 O\n0.995874 0.444402 0.249332 O\n0.996511 0.447181 0.449697 O\n0.995959 0.442251 0.649665 O\n0.995212 0.440193 0.849144 O\n0.231913 0.236823 0.192927 O\n0.236837 0.231826 0.106512 O\n0.236114 0.231382 0.306819 O\n0.231615 0.238170 0.393053 O\n0.230520 0.237729 0.592954 O\n0.231282 0.239184 0.506523 O\n0.236167 0.237623 0.709066 O\n0.235632 0.241961 0.791812 O\n0.235199 0.236430 0.908992 O\n0.235172 0.240981 0.991684 O\n0.268244 0.736817 0.293022 O\n0.265652 0.728214 0.006443 O\n0.267682 0.737382 0.092632 O\n0.263605 0.731091 0.206834 O\n0.262844 0.731741 0.406551 O\n0.262113 0.730390 0.493121 O\n0.270939 0.727491 0.693499 O\n0.262143 0.730566 0.606754 O\n0.264770 0.729330 0.806653 O\n0.272249 0.726248 0.893333 O\n0.504534 0.946157 0.349430 O\n0.504224 0.944798 0.149229 O\n0.508521 0.939641 0.550032 O\n0.503997 0.926056 0.750144 O\n0.504744 0.925909 0.950001 O\n0.497489 0.072505 0.050138 O\n0.497321 0.072502 0.250430 O\n0.497099 0.081095 0.650079 O\n0.496931 0.078357 0.449993 O\n0.496942 0.081054 0.849814 O\n0.740820 0.253765 0.106205 O\n0.746628 0.257908 0.193238 O\n0.741102 0.253510 0.306444 O\n0.746628 0.259476 0.393377 O\n0.747714 0.259184 0.593280 O\n0.746516 0.260686 0.506095 O\n0.740790 0.264071 0.791938 O\n0.736981 0.263012 0.708837 O\n0.740226 0.263466 0.991856 O\n0.735171 0.264559 0.908718 O\n0.758329 0.751498 0.006153 O\n0.754042 0.758512 0.092976 O\n0.758887 0.752801 0.206412 O\n0.753540 0.758171 0.293333 O\n0.759945 0.751698 0.493448 O\n0.757807 0.756458 0.693799 O\n0.760014 0.753919 0.406184 O\n0.760530 0.752203 0.606388 O\n0.759562 0.752390 0.806386 O\n0.759414 0.758112 0.893516 O\n0.002910 0.572449 0.150300 O\n0.002496 0.571808 0.350318 O\n0.002908 0.568959 0.549819 O\n0.004405 0.570490 0.750630 O\n0.004632 0.570897 0.950471 O\n",
"nsites": 100,
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"elements": [
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"O"
],
"chemical_system": "Cr-La-O-Sr-Ti",
"density": 5.891825123640121,
"density_atomic": 0.0818547383780959,
"volume": 1221.6763742874502,
"volume_molar": 7.35710708912547,
"formula_full": "Sr8 La12 Ti8 Cr12 O60",
"formula_reduced": "Sr2La3Ti2Cr3O15",
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"energy": -880.0661937599999,
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"updated_at": "2021-11-28T01:34:28.121000Z",
"spacegroup": 1
},
{
"id": "mp-1217200",
"created_at": "2022-09-04T14:39:48.461568Z",
"structure_string": "Ti4 Mn6 V2\n1.0\n2.420708 -4.128989 0.000000\n2.420708 4.128989 0.000000\n0.000000 0.000000 7.898452\nTi Mn V\n4 6 2\ndirect\n0.666587 0.333413 0.302949 Ti\n0.332557 0.667443 0.182851 Ti\n0.332557 0.667443 0.817149 Ti\n0.666587 0.333413 0.697051 Ti\n0.169922 0.830078 0.500000 Mn\n0.342733 0.171470 0.000000 Mn\n0.828530 0.657267 0.000000 Mn\n0.827927 0.172073 0.000000 Mn\n0.002316 0.997684 0.240802 Mn\n0.002316 0.997684 0.759198 Mn\n0.661753 0.833742 0.500000 V\n0.166258 0.338247 0.500000 V\n",
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"elements": [
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"density": 6.551859606074379,
"density_atomic": 0.07600167010598594,
"volume": 157.89126716907333,
"volume_molar": 7.923695297224387,
"formula_full": "Ti4 Mn6 V2",
"formula_reduced": "Ti2Mn3V",
"formula_anonymous": "AB2C3",
"energy": -107.60091875,
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"updated_at": "2021-11-28T01:34:39.965000Z",
"spacegroup": 38
},
{
"id": "mp-1218411",
"created_at": "2022-09-04T14:39:48.462147Z",
"structure_string": "Sr6 Ca2 Mn4 O16\n1.0\n-3.826623 3.825030 0.000455\n-3.826210 -3.824617 0.000517\n-3.827980 0.000104 12.447263\nSr Ca Mn O\n6 2 4 16\ndirect\n0.178306 0.178260 0.643982 Sr\n0.678220 0.678258 0.643991 Sr\n0.324473 0.324451 0.350726 Sr\n0.824430 0.824452 0.350717 Sr\n0.070829 0.570814 0.858100 Sr\n0.570820 0.070805 0.858084 Sr\n0.429222 0.929182 0.142286 Ca\n0.929210 0.429228 0.142305 Ca\n0.497891 0.497811 0.004471 Mn\n0.997760 0.997772 0.004387 Mn\n0.251808 0.751965 0.496167 Mn\n0.751918 0.251957 0.496178 Mn\n0.332005 0.832006 0.336084 O\n0.832056 0.332040 0.336078 O\n0.077192 0.077184 0.845545 O\n0.577196 0.577204 0.845523 O\n0.420617 0.420613 0.158469 O\n0.920562 0.920582 0.158495 O\n0.172271 0.672299 0.655365 O\n0.672325 0.172313 0.655364 O\n0.246376 0.246297 0.007180 O\n0.746367 0.746331 0.007173 O\n0.746302 0.246289 0.007196 O\n0.246285 0.746293 0.007207 O\n0.501411 0.001373 0.497241 O\n0.001422 0.501425 0.497229 O\n0.001373 0.001374 0.497227 O\n0.501360 0.501427 0.497228 O\n",
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"formula_full": "Sr6 Ca2 Mn4 O16",
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{
"id": "mp-1202779",
"created_at": "2022-09-04T14:39:48.549256Z",
"structure_string": "Rb2 H24 Au2 C8 S8 O24\n1.0\n9.792668 0.000000 0.000000\n0.000000 9.792668 0.000000\n0.000000 0.000000 9.496489\nRb H Au C S O\n2 24 2 8 8 24\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.581863 0.151247 0.766743 H\n0.081863 0.348753 0.733257 H\n0.418137 0.848753 0.766743 H\n0.918137 0.651247 0.733257 H\n0.848753 0.581863 0.233257 H\n0.651247 0.081863 0.266743 H\n0.151247 0.418137 0.233257 H\n0.348753 0.918137 0.266743 H\n0.578753 0.134606 0.954748 H\n0.078753 0.365394 0.545252 H\n0.421247 0.865394 0.954748 H\n0.921247 0.634606 0.545252 H\n0.865394 0.578753 0.045252 H\n0.634606 0.078753 0.454748 H\n0.134606 0.421247 0.045252 H\n0.365394 0.921247 0.454748 H\n0.659792 0.004032 0.849029 H\n0.159792 0.495968 0.650971 H\n0.340208 0.995968 0.849029 H\n0.840208 0.504032 0.650971 H\n0.995968 0.659792 0.150971 H\n0.504032 0.159792 0.349029 H\n0.004032 0.340208 0.150971 H\n0.495968 0.840208 0.349029 H\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.637327 0.113154 0.858949 C\n0.137327 0.386846 0.641051 C\n0.362673 0.886846 0.858949 C\n0.862673 0.613154 0.641051 C\n0.886846 0.637327 0.141051 C\n0.613154 0.137327 0.358949 C\n0.113154 0.362673 0.141051 C\n0.386846 0.862673 0.358949 C\n0.793625 0.204534 0.867294 S\n0.293625 0.295466 0.632706 S\n0.206375 0.795466 0.867294 S\n0.706375 0.704534 0.632706 S\n0.795466 0.793625 0.132706 S\n0.704534 0.293625 0.367294 S\n0.204534 0.206375 0.132706 S\n0.295466 0.706375 0.367294 S\n0.861713 0.156628 0.008068 O\n0.361713 0.343372 0.491932 O\n0.138287 0.843372 0.008068 O\n0.638287 0.656628 0.491932 O\n0.843372 0.861713 0.991932 O\n0.656628 0.361713 0.508068 O\n0.156628 0.138287 0.991932 O\n0.343372 0.638287 0.508068 O\n0.878023 0.166363 0.748092 O\n0.378023 0.333637 0.751908 O\n0.121977 0.833637 0.748092 O\n0.621977 0.666363 0.751908 O\n0.833637 0.878023 0.251908 O\n0.666363 0.378023 0.248092 O\n0.166363 0.121977 0.251908 O\n0.333637 0.621977 0.248092 O\n0.762203 0.348371 0.886561 O\n0.262203 0.151629 0.613439 O\n0.237797 0.651629 0.886561 O\n0.737797 0.848371 0.613439 O\n0.651629 0.762203 0.113439 O\n0.848371 0.262203 0.386561 O\n0.348371 0.237797 0.113439 O\n0.151629 0.737797 0.386561 O\n",
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"volume": 910.6786002303622,
"volume_molar": 8.065051055451486,
"formula_full": "Rb2 H24 Au2 C8 S8 O24",
"formula_reduced": "RbH12AuC4(SO3)4",
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"energy": -382.23523602,
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"spacegroup": 114
},
{
"id": "mp-677489",
"created_at": "2022-09-04T14:39:49.565610Z",
"structure_string": "Cs2 Ti2 Cu2 O2 F10\n1.0\n-3.642601 3.646817 5.388633\n3.642601 -3.646817 5.388633\n3.642601 3.646817 -5.388633\nCs Ti Cu O F\n2 2 2 2 10\ndirect\n0.626978 0.376978 0.250000 Cs\n0.373022 0.623022 0.750000 Cs\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.041830 0.291830 0.750000 O\n0.958170 0.708170 0.250000 O\n0.314670 0.081632 0.648791 F\n0.314216 0.064216 0.250000 F\n0.932841 0.081632 0.266962 F\n0.314670 0.665879 0.233038 F\n0.067159 0.334121 0.148791 F\n0.932841 0.665879 0.851209 F\n0.067159 0.918368 0.733038 F\n0.685330 0.334121 0.766962 F\n0.685330 0.918368 0.351209 F\n0.685784 0.935784 0.750000 F\n",
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"formula_full": "Cs2 Ti2 Cu2 O2 F10",
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{
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{
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