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{
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"results": [
{
"id": "mp-672250",
"created_at": "2022-09-04T14:42:59.656327Z",
"structure_string": "Ti3 Ga1\n1.0\n2.735553 -4.738117 0.000000\n2.735553 4.738117 0.000000\n0.000000 0.000000 2.745363\nTi Ga\n3 1\ndirect\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Ga\n",
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"formula_full": "Ti3 Ga1",
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{
"id": "mp-28924",
"created_at": "2022-09-04T14:42:59.981128Z",
"structure_string": "Ga32 B4 Ir16\n1.0\n-4.312346 4.312346 10.641519\n4.312346 -4.312346 10.641519\n4.312346 4.312346 -10.641519\nGa B Ir\n32 4 16\ndirect\n0.151283 0.875387 0.152768 Ga\n0.501484 0.777381 0.152768 Ga\n0.624613 0.348717 0.847232 Ga\n0.098717 0.751484 0.224104 Ga\n0.527381 0.874613 0.775896 Ga\n0.625387 0.972619 0.224104 Ga\n0.748516 0.401283 0.775896 Ga\n0.722619 0.998516 0.847232 Ga\n0.598717 0.374613 0.347232 Ga\n0.248516 0.472619 0.347232 Ga\n0.125387 0.901283 0.652768 Ga\n0.651283 0.498516 0.275896 Ga\n0.251181 0.031824 0.651245 Ga\n0.781824 0.630579 0.280644 Ga\n0.349936 0.501181 0.719356 Ga\n0.998819 0.150064 0.280644 Ga\n0.869421 0.718176 0.719356 Ga\n0.900064 0.119421 0.651245 Ga\n0.468176 0.248819 0.348755 Ga\n0.380579 0.599936 0.348755 Ga\n0.498819 0.218176 0.848755 Ga\n0.968176 0.619421 0.219356 Ga\n0.400064 0.748819 0.780644 Ga\n0.751181 0.099936 0.219356 Ga\n0.880579 0.531824 0.780644 Ga\n0.849936 0.130579 0.848755 Ga\n0.281824 0.001181 0.151245 Ga\n0.369421 0.650064 0.151245 Ga\n0.027381 0.251484 0.652768 Ga\n0.001484 0.848717 0.724104 Ga\n0.124613 0.277381 0.275896 Ga\n0.222619 0.375387 0.724104 Ga\n0.500000 0.000000 0.500000 B\n0.750000 0.750000 0.000000 B\n0.250000 0.250000 0.000000 B\n0.000000 0.500000 0.500000 B\n0.647988 0.647988 0.000000 Ir\n0.397988 0.897988 0.500000 Ir\n0.602012 0.102012 0.500000 Ir\n0.852012 0.852012 0.000000 Ir\n0.102012 0.602012 0.500000 Ir\n0.352012 0.352012 0.000000 Ir\n0.147988 0.147988 0.000000 Ir\n0.897988 0.397988 0.500000 Ir\n0.074280 0.425720 0.000000 Ir\n0.175720 0.675720 0.851441 Ir\n0.824280 0.324280 0.148559 Ir\n0.425720 0.074280 0.000000 Ir\n0.675720 0.824280 0.500000 Ir\n0.574280 0.574280 0.648559 Ir\n0.925720 0.925720 0.351441 Ir\n0.324280 0.175720 0.500000 Ir\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "B-Ga-Ir",
"density": 11.222769698976528,
"density_atomic": 0.06569200682781659,
"volume": 791.5727119784251,
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"formula_full": "Ga32 B4 Ir16",
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"formula_anonymous": "AB4C8",
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"updated_at": "2021-11-28T01:36:05.110000Z",
"spacegroup": 142
},
{
"id": "mp-1365",
"created_at": "2022-09-04T14:42:57.567347Z",
"structure_string": "Ti12 Ge10\n1.0\n-2.615492 3.987149 8.496017\n2.615492 -3.987149 8.496017\n2.615492 3.987149 -8.496017\nTi Ge\n12 10\ndirect\n0.254973 0.142060 0.112913 Ti\n0.745027 0.857940 0.887087 Ti\n0.970853 0.357940 0.612913 Ti\n0.029147 0.642060 0.387087 Ti\n0.678817 0.436912 0.241904 Ti\n0.321183 0.563088 0.758096 Ti\n0.804992 0.063088 0.741904 Ti\n0.195008 0.936912 0.258096 Ti\n0.308527 0.058527 0.750000 Ti\n0.691473 0.441473 0.750000 Ti\n0.691473 0.941473 0.250000 Ti\n0.308527 0.558527 0.250000 Ti\n0.588303 0.289025 0.299278 Ge\n0.411697 0.710975 0.700722 Ge\n0.010253 0.210975 0.799278 Ge\n0.989747 0.789025 0.200722 Ge\n0.469908 0.067906 0.402001 Ge\n0.530092 0.932094 0.597999 Ge\n0.334095 0.432094 0.902001 Ge\n0.665905 0.567906 0.097999 Ge\n0.000000 0.750000 0.750000 Ge\n0.000000 0.250000 0.250000 Ge\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Ge-Ti",
"density": 6.094944222482371,
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"volume": 354.39797004570437,
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"formula_full": "Ti12 Ge10",
"formula_reduced": "Ti6Ge5",
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"energy": -155.56106572,
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"updated_at": "2021-11-28T01:36:09.115000Z",
"spacegroup": 72
},
{
"id": "mp-1207588",
"created_at": "2022-09-04T14:42:59.162309Z",
"structure_string": "Yb10 Si20 Ir8\n1.0\n12.620698 0.000000 0.000000\n0.000000 12.620698 0.000000\n0.000000 0.000000 4.301544\nYb Si Ir\n10 20 8\ndirect\n0.113075 0.613075 0.500000 Yb\n0.886925 0.386925 0.500000 Yb\n0.613075 0.886925 0.500000 Yb\n0.386925 0.113075 0.500000 Yb\n0.673386 0.173386 0.500000 Yb\n0.326614 0.826614 0.500000 Yb\n0.173386 0.326614 0.500000 Yb\n0.826614 0.673386 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Yb\n0.566645 0.066645 0.000000 Si\n0.433355 0.933355 0.000000 Si\n0.066645 0.433355 0.000000 Si\n0.933355 0.566645 0.000000 Si\n0.197233 0.163293 0.000000 Si\n0.802767 0.836707 0.000000 Si\n0.163293 0.802767 0.000000 Si\n0.697233 0.336707 0.000000 Si\n0.836707 0.197233 0.000000 Si\n0.302767 0.663293 0.000000 Si\n0.663293 0.697233 0.000000 Si\n0.336707 0.302767 0.000000 Si\n0.003081 0.151497 0.500000 Si\n0.996919 0.848503 0.500000 Si\n0.151497 0.996919 0.500000 Si\n0.503081 0.348503 0.500000 Si\n0.848503 0.003081 0.500000 Si\n0.496919 0.651497 0.500000 Si\n0.651497 0.503081 0.500000 Si\n0.348503 0.496919 0.500000 Si\n0.017916 0.245444 0.000000 Ir\n0.982084 0.754556 0.000000 Ir\n0.245444 0.982084 0.000000 Ir\n0.517916 0.254556 0.000000 Ir\n0.754556 0.017916 0.000000 Ir\n0.482084 0.745444 0.000000 Ir\n0.745444 0.517916 0.000000 Ir\n0.254556 0.482084 0.000000 Ir\n",
"nsites": 38,
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"elements": [
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"Si",
"Ir"
],
"chemical_system": "Ir-Si-Yb",
"density": 9.281951390175527,
"density_atomic": 0.05546161065224034,
"volume": 685.1586088667804,
"volume_molar": 10.858214698740882,
"formula_full": "Yb10 Si20 Ir8",
"formula_reduced": "Yb5(Si5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -219.17012437000005,
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"updated_at": "2021-11-28T01:36:05.202000Z",
"spacegroup": 127
},
{
"id": "mp-1229297",
"created_at": "2022-09-04T14:42:59.165848Z",
"structure_string": "Ce12 Al12 Pd8 Pt4\n1.0\n0.000000 -4.444347 0.000000\n-7.211220 0.000000 -0.027491\n-0.088186 0.000000 -23.374864\nCe Al Pd Pt\n12 12 8 4\ndirect\n0.750000 0.469533 0.060266 Ce\n0.750000 0.468448 0.393280 Ce\n0.750000 0.469172 0.726636 Ce\n0.750000 0.968564 0.106696 Ce\n0.750000 0.966892 0.440012 Ce\n0.750000 0.967722 0.773755 Ce\n0.250000 0.528040 0.274361 Ce\n0.250000 0.527633 0.607726 Ce\n0.250000 0.527457 0.940881 Ce\n0.250000 0.028584 0.226034 Ce\n0.250000 0.032221 0.559563 Ce\n0.250000 0.031877 0.892603 Ce\n0.750000 0.352392 0.190395 Al\n0.750000 0.349922 0.523153 Al\n0.750000 0.349479 0.856412 Al\n0.750000 0.852649 0.309609 Al\n0.750000 0.854369 0.643598 Al\n0.750000 0.854287 0.976543 Al\n0.250000 0.649151 0.144911 Al\n0.250000 0.647477 0.477758 Al\n0.250000 0.648390 0.810988 Al\n0.250000 0.149723 0.021944 Al\n0.250000 0.149169 0.355245 Al\n0.250000 0.149188 0.688975 Al\n0.750000 0.713255 0.537005 Pd\n0.750000 0.713319 0.870224 Pd\n0.250000 0.785043 0.037007 Pd\n0.250000 0.784720 0.370280 Pd\n0.250000 0.785318 0.703758 Pd\n0.250000 0.285462 0.129458 Pd\n0.250000 0.285341 0.462646 Pd\n0.250000 0.285274 0.795992 Pd\n0.750000 0.216838 0.296412 Pt\n0.750000 0.218210 0.629437 Pt\n0.750000 0.218529 0.962536 Pt\n0.750000 0.716355 0.203902 Pt\n",
"nsites": 36,
"nelements": 4,
"elements": [
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],
"chemical_system": "Al-Ce-Pd-Pt",
"density": 8.061519354661693,
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"volume": 749.1340746653096,
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"formula_full": "Ce12 Al12 Pd8 Pt4",
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"updated_at": "2021-11-28T01:36:01.811000Z",
"spacegroup": 6
},
{
"id": "mp-568718",
"created_at": "2022-09-04T14:42:59.180521Z",
"structure_string": "Hf2 Al6\n1.0\n-1.999424 1.999424 8.608668\n1.999424 -1.999424 8.608668\n1.999424 1.999424 -8.608668\nHf Al\n2 6\ndirect\n0.119753 0.119753 0.000000 Hf\n0.880247 0.880247 0.000000 Hf\n0.374492 0.374492 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.625508 0.625508 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n",
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"formula_full": "Hf2 Al6",
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"energy": -45.55022144,
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"spacegroup": 139
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{
"id": "mp-773118",
"created_at": "2022-09-04T14:42:58.080876Z",
"structure_string": "Ba6 Li2 Ta9 Ti7 O42\n1.0\n8.000710 4.632153 0.000000\n-8.000710 4.632153 0.000000\n0.000000 0.010379 11.879783\nBa Li Ta Ti O\n6 2 9 7 42\ndirect\n0.594983 0.594983 0.244655 Ba\n0.412720 0.412720 0.751118 Ba\n0.999686 0.407717 0.243542 Ba\n0.995152 0.594225 0.749375 Ba\n0.594225 0.995152 0.749375 Ba\n0.407717 0.999686 0.243542 Ba\n0.999190 0.999190 0.235927 Li\n0.995822 0.995822 0.743788 Li\n0.248964 0.248964 0.410855 Ta\n0.335463 0.665961 0.004576 Ta\n0.333087 0.666857 0.507413 Ta\n0.998107 0.246499 0.911552 Ta\n0.751328 0.998711 0.409632 Ta\n0.998711 0.751328 0.409632 Ta\n0.665961 0.335463 0.004576 Ta\n0.666857 0.333087 0.507413 Ta\n0.246499 0.998107 0.911552 Ta\n0.749282 0.749282 0.912888 Ti\n0.752031 0.752031 0.597212 Ti\n0.249497 0.249497 0.091055 Ti\n0.000746 0.249100 0.591726 Ti\n0.749363 0.994431 0.086562 Ti\n0.994431 0.749363 0.086562 Ti\n0.249100 0.000746 0.591726 Ti\n0.805003 0.805003 0.077504 O\n0.801418 0.801418 0.423120 O\n0.792387 0.792387 0.751123 O\n0.517894 0.686370 0.902664 O\n0.517602 0.685921 0.600275 O\n0.203032 0.203032 0.250212 O\n0.201296 0.201296 0.576365 O\n0.198917 0.198917 0.922539 O\n0.517194 0.831622 0.101736 O\n0.516207 0.830816 0.400255 O\n0.314265 0.482059 0.100695 O\n0.314644 0.483808 0.400387 O\n0.167749 0.482445 0.599988 O\n0.168707 0.482914 0.900763 O\n0.314847 0.832813 0.600116 O\n0.316706 0.832079 0.899053 O\n0.001177 0.200505 0.076674 O\n0.999966 0.199136 0.423120 O\n0.999814 0.202696 0.749806 O\n0.167307 0.686916 0.096838 O\n0.169135 0.685532 0.400818 O\n0.799774 0.999910 0.576022 O\n0.802140 0.001818 0.922479 O\n0.795968 0.999871 0.249685 O\n0.832813 0.314847 0.600116 O\n0.832079 0.316706 0.899053 O\n0.999871 0.795968 0.249685 O\n0.999910 0.799774 0.576022 O\n0.001818 0.802140 0.922479 O\n0.686916 0.167307 0.096838 O\n0.685532 0.169135 0.400818 O\n0.830816 0.516207 0.400255 O\n0.831622 0.517194 0.101736 O\n0.685921 0.517602 0.600275 O\n0.686370 0.517894 0.902664 O\n0.482445 0.167749 0.599988 O\n0.482914 0.168707 0.900763 O\n0.483808 0.314644 0.400387 O\n0.482059 0.314265 0.100695 O\n0.202696 0.999814 0.749806 O\n0.199136 0.999966 0.423120 O\n0.200505 0.001177 0.076674 O\n",
"nsites": 66,
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"formula_full": "Ba6 Li2 Ta9 Ti7 O42",
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"updated_at": "2021-11-28T01:36:09.160000Z",
"spacegroup": 8
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{
"id": "mp-1017336",
"created_at": "2022-09-04T14:42:59.250816Z",
"structure_string": "Na2 Mg12 W2\n1.0\n4.424878 0.000000 0.000000\n0.000000 8.729002 0.000000\n0.000000 0.000000 8.775380\nNa Mg W\n2 12 2\ndirect\n0.500000 0.500000 0.370779 Na\n0.500000 0.000000 0.870779 Na\n0.500000 0.753494 0.126023 Mg\n0.500000 0.246506 0.126023 Mg\n0.000000 0.728400 0.875510 Mg\n0.000000 0.271600 0.875510 Mg\n0.000000 0.500000 0.106620 Mg\n0.000000 0.500000 0.642857 Mg\n0.500000 0.253494 0.626023 Mg\n0.500000 0.746506 0.626023 Mg\n0.000000 0.228400 0.375510 Mg\n0.000000 0.771600 0.375510 Mg\n0.000000 0.000000 0.606620 Mg\n0.000000 0.000000 0.142857 Mg\n0.500000 0.500000 0.876682 W\n0.500000 0.000000 0.376682 W\n",
"nsites": 16,
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"elements": [
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"density": 3.4554386472427487,
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"volume": 338.9470246128453,
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"formula_full": "Na2 Mg12 W2",
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{
"id": "mp-1074346",
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