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{
"id": "mp-569272",
"created_at": "2022-09-04T14:40:34.735094Z",
"structure_string": "Cs4 Se2\n1.0\n0.000000 5.214628 10.634712\n2.794029 0.000000 10.634712\n2.794029 5.214628 0.000000\nCs Se\n4 2\ndirect\n0.783056 0.343442 0.562810 Cs\n0.310692 0.562810 0.343442 Cs\n0.687190 0.939308 0.466944 Cs\n0.906558 0.466944 0.939308 Cs\n0.029852 0.970148 0.970148 Se\n0.279852 0.220148 0.220148 Se\n",
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{
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"formula_full": "Cs2 Rb1 Bi1 I6",
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"spacegroup": 225
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{
"id": "mp-1114162",
"created_at": "2022-09-04T14:46:58.606467Z",
"structure_string": "Rb3 Al1 I6\n1.0\n0.000000 6.242303 6.242303\n6.242303 0.000000 6.242303\n6.242303 6.242303 0.000000\nRb Al I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.777716 0.222284 0.222284 I\n0.222284 0.222284 0.777716 I\n0.222284 0.777716 0.777716 I\n0.222284 0.777716 0.222284 I\n0.777716 0.222284 0.777716 I\n0.777716 0.777716 0.222284 I\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Al-I-Rb",
"density": 3.566338953764864,
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"volume": 486.4794863558383,
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"formula_full": "Rb3 Al1 I6",
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"updated_at": "2021-11-28T01:37:48.369000Z",
"spacegroup": 225
},
{
"id": "mp-1184506",
"created_at": "2022-09-04T14:41:53.267826Z",
"structure_string": "In6 Au2\n1.0\n3.446551 -5.969602 0.000000\n3.446551 5.969602 0.000000\n0.000000 0.000000 4.894661\nIn Au\n6 2\ndirect\n0.175061 0.350123 0.250000 In\n0.649877 0.824939 0.250000 In\n0.175061 0.824939 0.250000 In\n0.824939 0.649877 0.750000 In\n0.350123 0.175061 0.750000 In\n0.824939 0.175061 0.750000 In\n0.333333 0.666667 0.750000 Au\n0.666667 0.333333 0.250000 Au\n",
"nsites": 8,
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"elements": [
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"density": 8.92752640909037,
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"formula_full": "In6 Au2",
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{
"id": "mp-1074925",
"created_at": "2022-09-04T14:45:22.161519Z",
"structure_string": "Mg14 Si8\n1.0\n5.555955 0.000000 0.000000\n-1.079047 5.796336 0.000000\n-1.566347 -1.363110 13.441255\nMg Si\n14 8\ndirect\n0.297042 0.934397 0.194308 Mg\n0.156363 0.483863 0.278842 Mg\n0.904329 0.934557 0.354168 Mg\n0.646726 0.368913 0.327600 Mg\n0.976152 0.497751 0.039946 Mg\n0.144857 0.798100 0.549475 Mg\n0.219176 0.395979 0.863434 Mg\n0.392586 0.302057 0.667007 Mg\n0.454327 0.325055 0.076344 Mg\n0.514767 0.828219 0.999718 Mg\n0.024053 0.984028 0.965049 Mg\n0.343329 0.855644 0.768037 Mg\n0.804124 0.200425 0.530239 Mg\n0.622551 0.682736 0.547838 Mg\n0.669194 0.211329 0.877325 Si\n0.820963 0.107556 0.163598 Si\n0.758963 0.690024 0.180339 Si\n0.938287 0.502757 0.695993 Si\n0.725249 0.609615 0.836872 Si\n0.414735 0.926400 0.401096 Si\n0.280457 0.292568 0.456696 Si\n0.888109 0.060580 0.722348 Si\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.167255395792464,
"density_atomic": 0.05082420433141907,
"volume": 432.86462207141324,
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"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -63.62381376,
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"updated_at": "2021-11-28T01:37:00.395000Z",
"spacegroup": 1
},
{
"id": "mp-1080276",
"created_at": "2022-09-04T14:48:21.766137Z",
"structure_string": "Cs4 Se2\n1.0\n2.717629 -6.032555 0.000000\n2.717629 6.032555 0.000000\n0.000000 0.000000 8.472814\nCs Se\n4 2\ndirect\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Cs\n0.806862 0.193138 0.250000 Cs\n0.193138 0.806862 0.750000 Cs\n0.121812 0.878188 0.250000 Se\n0.878188 0.121812 0.750000 Se\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.021597432416397142,
"volume": 277.81080103969657,
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"formula_full": "Cs4 Se2",
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"updated_at": "2021-11-28T01:39:33.391000Z",
"spacegroup": 63
},
{
"id": "mp-1021399",
"created_at": "2022-09-04T14:47:10.730878Z",
"structure_string": "Mg12 Nb2 Sn2\n1.0\n5.132668 0.000000 0.000000\n0.000000 6.039204 0.000000\n0.000000 0.000000 11.056438\nMg Nb Sn\n12 2 2\ndirect\n0.500000 0.251531 0.417780 Mg\n0.500000 0.748469 0.417780 Mg\n0.000000 0.739077 0.083054 Mg\n0.000000 0.260923 0.083054 Mg\n0.000000 0.000000 0.334827 Mg\n0.000000 0.500000 0.326912 Mg\n0.500000 0.751531 0.917780 Mg\n0.500000 0.248469 0.917780 Mg\n0.000000 0.239077 0.583054 Mg\n0.000000 0.760923 0.583054 Mg\n0.000000 0.500000 0.834827 Mg\n0.000000 0.000000 0.826912 Mg\n0.500000 0.500000 0.169351 Nb\n0.500000 0.000000 0.669351 Nb\n0.500000 0.000000 0.167238 Sn\n0.500000 0.500000 0.667238 Sn\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Nb-Sn",
"density": 3.4637926629985634,
"density_atomic": 0.0466854849384485,
"volume": 342.7189418958562,
"volume_molar": 12.899385682594419,
"formula_full": "Mg12 Nb2 Sn2",
"formula_reduced": "Mg6NbSn",
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"energy": -46.2678573,
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"updated_at": "2021-11-28T01:37:54.206000Z",
"spacegroup": 38
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{
"id": "mp-647366",
"created_at": "2022-09-04T14:40:56.443661Z",
"structure_string": "K4 I4 Cl16\n1.0\n13.899799 0.000000 0.000000\n0.000000 5.093253 0.000000\n0.000000 3.267149 12.992642\nK I Cl\n4 4 16\ndirect\n0.342844 0.642037 0.084753 K\n0.842844 0.357963 0.415247 K\n0.657156 0.357963 0.915247 K\n0.157156 0.642037 0.584753 K\n0.064959 0.796840 0.205229 I\n0.564959 0.203160 0.294771 I\n0.935041 0.203160 0.794771 I\n0.435041 0.796840 0.705229 I\n0.116380 0.725160 0.036455 Cl\n0.616380 0.274840 0.463545 Cl\n0.883620 0.274840 0.963545 Cl\n0.383620 0.725160 0.536455 Cl\n0.227643 0.012630 0.223271 Cl\n0.727643 0.987370 0.276729 Cl\n0.772357 0.987370 0.776729 Cl\n0.272357 0.012630 0.723271 Cl\n0.907786 0.571437 0.186107 Cl\n0.407786 0.428563 0.313893 Cl\n0.092214 0.428563 0.813893 Cl\n0.592214 0.571437 0.686107 Cl\n0.010184 0.857140 0.387343 Cl\n0.510184 0.142860 0.112657 Cl\n0.989816 0.142860 0.612657 Cl\n0.489816 0.857140 0.887343 Cl\n",
"nsites": 24,
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{
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"created_at": "2022-09-04T14:41:17.731520Z",
"structure_string": "Sr2 Zn5 Si3\n1.0\n4.271230 0.000000 0.000000\n0.000000 4.271230 0.000000\n0.000000 0.000000 10.691255\nSr Zn Si\n2 5 3\ndirect\n0.000000 0.000000 0.995559 Sr\n0.500000 0.500000 0.502669 Sr\n0.000000 0.500000 0.253514 Zn\n0.500000 0.000000 0.748412 Zn\n0.500000 0.000000 0.253514 Zn\n0.000000 0.500000 0.748412 Zn\n0.500000 0.500000 0.113663 Zn\n0.000000 0.000000 0.614069 Si\n0.000000 0.000000 0.388441 Si\n0.500000 0.500000 0.881748 Si\n",
"nsites": 10,
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"formula_full": "Sr2 Zn5 Si3",
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{
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"structure_string": "K12 In2 P6\n1.0\n8.889824 0.000000 0.000000\n-4.275510 -7.852865 0.000000\n-2.972447 0.112854 -9.644724\nK In P\n12 2 6\ndirect\n0.365816 0.511011 0.138183 K\n0.591672 0.854483 0.608169 K\n0.632240 0.875650 0.993900 K\n0.168688 0.190056 0.611068 K\n0.167532 0.549915 0.396056 K\n0.040315 0.772564 0.105676 K\n0.959685 0.227436 0.894324 K\n0.832468 0.450085 0.603944 K\n0.831312 0.809944 0.388932 K\n0.367760 0.124350 0.006100 K\n0.408328 0.145517 0.391831 K\n0.634184 0.488989 0.861817 K\n0.238109 0.822382 0.749816 In\n0.761891 0.177618 0.250184 In\n0.485462 0.887345 0.257826 P\n0.040498 0.169855 0.237701 P\n0.268597 0.550333 0.758195 P\n0.731403 0.449667 0.241805 P\n0.959502 0.830145 0.762299 P\n0.514538 0.112655 0.742174 P\n",
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{
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"structure_string": "U1 Hg3\n1.0\n1.587417 -2.749487 0.000000\n1.587417 2.749487 0.000000\n0.000000 0.000000 10.866997\nU Hg\n1 3\ndirect\n0.333333 0.666667 0.500000 U\n0.333333 0.666667 0.000000 Hg\n0.000000 0.000000 0.752319 Hg\n0.000000 0.000000 0.247681 Hg\n",
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"id": "mp-707337",
"created_at": "2022-09-04T14:47:05.989797Z",
"structure_string": "K24 H24 Pd8\n1.0\n10.909408 0.000000 0.000000\n0.000000 10.909408 0.000000\n0.000000 0.000000 10.372525\nK H Pd\n24 24 8\ndirect\n0.794199 0.205801 0.500000 K\n0.205801 0.794199 0.500000 K\n0.294199 0.294199 0.000000 K\n0.705801 0.705801 0.000000 K\n0.799393 0.799393 0.500000 K\n0.200607 0.200607 0.500000 K\n0.299393 0.700607 0.000000 K\n0.700607 0.299393 0.000000 K\n0.503522 0.249101 0.292218 K\n0.496478 0.750899 0.292218 K\n0.003522 0.250899 0.792218 K\n0.996478 0.749101 0.792218 K\n0.496478 0.750899 0.707782 K\n0.503522 0.249101 0.707782 K\n0.996478 0.749101 0.207782 K\n0.003522 0.250899 0.207782 K\n0.249101 0.503522 0.292218 K\n0.750899 0.496478 0.292218 K\n0.250899 0.003522 0.792218 K\n0.749101 0.996478 0.792218 K\n0.750899 0.496478 0.707782 K\n0.249101 0.503522 0.707782 K\n0.749101 0.996478 0.207782 K\n0.250899 0.003522 0.207782 K\n0.753566 0.246434 0.244249 H\n0.246434 0.753566 0.244249 H\n0.253566 0.253566 0.744249 H\n0.746434 0.746434 0.744249 H\n0.246434 0.753566 0.755751 H\n0.753566 0.246434 0.755751 H\n0.746434 0.746434 0.255751 H\n0.253566 0.253566 0.255751 H\n0.609297 0.390703 0.500000 H\n0.390703 0.609297 0.500000 H\n0.109297 0.109297 0.000000 H\n0.890703 0.890703 0.000000 H\n0.500000 0.500000 0.162936 H\n0.000000 0.000000 0.662936 H\n0.500000 0.500000 0.837064 H\n0.000000 0.000000 0.337064 H\n0.346269 0.000453 0.500000 H\n0.653731 0.999547 0.500000 H\n0.846269 0.499547 0.000000 H\n0.153731 0.500453 0.000000 H\n0.000453 0.346269 0.500000 H\n0.999547 0.653731 0.500000 H\n0.499547 0.846269 0.000000 H\n0.500453 0.153731 0.000000 H\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n",
"nsites": 56,
"nelements": 3,
"elements": [
"K",
"H",
"Pd"
],
"chemical_system": "H-K-Pd",
"density": 2.439933087300614,
"density_atomic": 0.04536293735471573,
"volume": 1234.4879601183607,
"volume_molar": 13.275464754210777,
"formula_full": "K24 H24 Pd8",
"formula_reduced": "K3H3Pd",
"formula_anonymous": "AB3C3",
"energy": -161.9036411,
"energy_per_atom": -2.8911364482142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.9036411,
"band_gap": 1.7674,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006299,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.692000Z",
"spacegroup": 136
}
]
}