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{
"id": "mp-1105987",
"created_at": "2022-09-04T14:46:24.167177Z",
"structure_string": "Tm2 Cr2 Te2 O12\n1.0\n-2.587220 -4.481009 -0.000013\n-2.587058 4.480916 0.000027\n0.000082 -0.000141 -9.651996\nTm Cr Te O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.333094 0.666547 0.250000 Cr\n0.666906 0.333453 0.750000 Cr\n0.333316 0.666658 0.750000 Te\n0.666684 0.333342 0.250000 Te\n0.361927 0.351708 0.138006 O\n0.648291 0.010195 0.137996 O\n0.989812 0.638084 0.138002 O\n0.638073 0.648292 0.861994 O\n0.351709 0.989805 0.862004 O\n0.010188 0.361916 0.861998 O\n0.648291 0.638095 0.362004 O\n0.361927 0.010219 0.361994 O\n0.989812 0.351728 0.361998 O\n0.351709 0.361905 0.637996 O\n0.638073 0.989781 0.638006 O\n0.010188 0.648272 0.638002 O\n",
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{
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{
"id": "mp-1175472",
"created_at": "2022-09-04T14:46:24.183562Z",
"structure_string": "Li9 Co7 O16\n1.0\n2.929473 0.000000 0.000000\n-0.177547 10.103362 0.000000\n-1.171926 -4.300203 9.680727\nLi Co O\n9 7 16\ndirect\n0.125806 0.686060 0.248780 Li\n0.882394 0.816617 0.758769 Li\n0.616027 0.936033 0.247133 Li\n0.636919 0.434781 0.252800 Li\n0.363081 0.565219 0.747200 Li\n0.117606 0.183383 0.241231 Li\n0.874194 0.313940 0.751220 Li\n0.383973 0.063967 0.752867 Li\n0.500000 0.000000 0.000000 Li\n0.997887 0.763976 0.003172 Co\n0.002113 0.236024 0.996828 Co\n0.758376 0.872405 0.497852 Co\n0.241624 0.127595 0.502148 Co\n0.744720 0.377442 0.503998 Co\n0.500000 0.500000 0.000000 Co\n0.255280 0.622558 0.496002 Co\n0.570271 0.700151 0.109356 O\n0.334875 0.837254 0.613170 O\n0.059731 0.950311 0.120662 O\n0.035661 0.465880 0.101260 O\n0.808229 0.587815 0.615117 O\n0.572547 0.226320 0.117968 O\n0.296767 0.344724 0.619755 O\n0.818142 0.093175 0.614554 O\n0.703233 0.655276 0.380245 O\n0.427453 0.773680 0.882032 O\n0.181858 0.906825 0.385446 O\n0.191771 0.412185 0.384883 O\n0.964339 0.534120 0.898740 O\n0.665125 0.162746 0.386830 O\n0.429729 0.299849 0.890644 O\n0.940269 0.049689 0.879338 O\n",
"nsites": 32,
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"chemical_system": "Co-Li-O",
"density": 4.236412056758167,
"density_atomic": 0.11168287667689514,
"volume": 286.5255709035666,
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"formula_full": "Li9 Co7 O16",
"formula_reduced": "Li9Co7O16",
"formula_anonymous": "A7B9C16",
"energy": -199.74146464,
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"spacegroup": 2
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{
"id": "mp-2868",
"created_at": "2022-09-04T14:46:24.139578Z",
"structure_string": "Th11 Ru12 C18\n1.0\n-5.415569 5.415569 5.415569\n5.415569 -5.415569 5.415569\n5.415569 5.415569 -5.415569\nTh Ru C\n11 12 18\ndirect\n0.594129 0.594129 0.594129 Th\n0.000000 0.405871 0.000000 Th\n0.405871 0.000000 0.000000 Th\n0.000000 0.000000 0.405871 Th\n0.750000 0.500000 0.250000 Th\n0.250000 0.750000 0.500000 Th\n0.750000 0.250000 0.500000 Th\n0.500000 0.250000 0.750000 Th\n0.500000 0.750000 0.250000 Th\n0.250000 0.500000 0.750000 Th\n0.000000 0.000000 0.000000 Th\n0.829731 0.197656 0.197656 Ru\n0.197656 0.829731 0.197656 Ru\n0.802344 0.000000 0.632075 Ru\n0.000000 0.802344 0.632075 Ru\n0.367925 0.367925 0.170269 Ru\n0.000000 0.632075 0.802344 Ru\n0.632075 0.000000 0.802344 Ru\n0.802344 0.632075 0.000000 Ru\n0.632075 0.802344 0.000000 Ru\n0.197656 0.197656 0.829731 Ru\n0.367925 0.170269 0.367925 Ru\n0.170269 0.367925 0.367925 Ru\n0.000000 0.434720 0.434720 C\n0.000000 0.565280 0.565280 C\n0.565280 0.000000 0.565280 C\n0.434720 0.000000 0.434720 C\n0.565280 0.565280 0.000000 C\n0.434720 0.434720 0.000000 C\n0.311651 0.311651 0.525472 C\n0.000000 0.213821 0.688349 C\n0.213821 0.000000 0.688349 C\n0.786179 0.474528 0.786179 C\n0.474528 0.786179 0.786179 C\n0.688349 0.000000 0.213821 C\n0.311651 0.525472 0.311651 C\n0.213821 0.688349 0.000000 C\n0.000000 0.688349 0.213821 C\n0.688349 0.213821 0.000000 C\n0.786179 0.786179 0.474528 C\n0.525472 0.311651 0.311651 C\n",
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"elements": [
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"density": 10.406345217804953,
"density_atomic": 0.06453444577738417,
"volume": 635.3196266910265,
"volume_molar": 9.331668828107354,
"formula_full": "Th11 Ru12 C18",
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"formula_anonymous": "A11B12C18",
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"updated_at": "2021-11-28T01:37:31.853000Z",
"spacegroup": 217
},
{
"id": "mp-1093897",
"created_at": "2022-09-04T14:46:24.156179Z",
"structure_string": "Li2 La1 Al1\n1.0\n-10.335142 0.000000 -5.966996\n-10.496666 -0.027233 6.246765\n-6.931098 10.057715 0.071021\nLi La Al\n2 1 1\ndirect\n0.766174 1.000000 0.000000 Li\n0.233826 0.000000 1.000000 Li\n0.500000 0.000000 -0.000000 La\n0.000000 0.000000 -0.000000 Al\n",
"nsites": 4,
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"chemical_system": "Al-La-Li",
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"density_atomic": 0.003123938332599017,
"volume": 1280.4350067538394,
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"formula_full": "Li2 La1 Al1",
"formula_reduced": "Li2LaAl",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:35.085000Z",
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{
"id": "mp-1113295",
"created_at": "2022-09-04T14:46:24.160286Z",
"structure_string": "Cs2 Hg1 Sb1 I6\n1.0\n0.000000 6.191479 6.191479\n6.191479 0.000000 6.191479\n6.191479 6.191479 0.000000\nCs Hg Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.754401 0.245599 0.245599 I\n0.245599 0.245599 0.754401 I\n0.245599 0.754401 0.754401 I\n0.245599 0.754401 0.245599 I\n0.754401 0.245599 0.754401 I\n0.754401 0.754401 0.245599 I\n",
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"volume": 474.6934163194293,
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"formula_full": "Cs2 Hg1 Sb1 I6",
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{
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"structure_string": "Hf4 N4 F20\n1.0\n8.355379 0.000000 0.000000\n0.000000 7.813970 0.000000\n0.000000 3.764458 7.433184\nHf N F\n4 4 20\ndirect\n0.250304 0.001485 0.752076 Hf\n0.749696 0.998515 0.247924 Hf\n0.750304 0.998515 0.747924 Hf\n0.249696 0.001485 0.252076 Hf\n0.024053 0.504521 0.750821 N\n0.975947 0.495479 0.249179 N\n0.524053 0.495479 0.749179 N\n0.475947 0.504521 0.250821 N\n0.275188 0.274540 0.622486 F\n0.724812 0.725460 0.377514 F\n0.775188 0.725460 0.877514 F\n0.224812 0.274540 0.122486 F\n0.006619 0.998328 0.753251 F\n0.993381 0.001672 0.246749 F\n0.506619 0.001672 0.746749 F\n0.493381 0.998328 0.253251 F\n0.251915 0.001375 0.498816 F\n0.748085 0.998625 0.501184 F\n0.751915 0.998625 0.001184 F\n0.248085 0.001375 0.998816 F\n0.998920 0.689317 0.631814 F\n0.001080 0.310683 0.368186 F\n0.498920 0.310683 0.868186 F\n0.501080 0.689317 0.131814 F\n0.277715 0.728555 0.853746 F\n0.722285 0.271445 0.146254 F\n0.777715 0.271445 0.646254 F\n0.222285 0.728555 0.353746 F\n",
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{
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"created_at": "2022-09-04T14:46:24.173072Z",
"structure_string": "Cs2 Tb1 Ag1 Cl6\n1.0\n0.000000 5.444297 5.444297\n5.444297 0.000000 5.444297\n5.444297 5.444297 0.000000\nCs Tb Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Ag\n0.755901 0.244099 0.244099 Cl\n0.244099 0.244099 0.755901 Cl\n0.244099 0.755901 0.755901 Cl\n0.244099 0.755901 0.244099 Cl\n0.755901 0.244099 0.755901 Cl\n0.755901 0.755901 0.244099 Cl\n",
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"formula_full": "Cs2 Tb1 Ag1 Cl6",
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{
"id": "mp-1087545",
"created_at": "2022-09-04T14:46:24.174782Z",
"structure_string": "Zn3 Cr1 Te4\n1.0\n6.204317 0.000000 0.000000\n0.000000 6.204317 0.000000\n0.000000 0.000000 6.204317\nZn Cr Te\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cr\n0.749296 0.749296 0.250704 Te\n0.749296 0.250704 0.749296 Te\n0.250704 0.749296 0.749296 Te\n0.250704 0.250704 0.250704 Te\n",
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"volume": 238.82618315914908,
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"formula_full": "Zn3 Cr1 Te4",
"formula_reduced": "Zn3CrTe4",
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"spacegroup": 215
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{
"id": "mp-29048",
"created_at": "2022-09-04T14:46:24.176260Z",
"structure_string": "Sr2 Bi4 O8\n1.0\n2.192848 10.134489 0.000000\n-2.192848 10.134489 0.000000\n0.000000 0.781242 6.391952\nSr Bi O\n2 4 8\ndirect\n0.240968 0.240968 0.745868 Sr\n0.759032 0.759032 0.254132 Sr\n0.413851 0.413851 0.276587 Bi\n0.586149 0.586149 0.723413 Bi\n0.099205 0.099205 0.159470 Bi\n0.900795 0.900795 0.840530 Bi\n0.098300 0.098300 0.820029 O\n0.901700 0.901700 0.179971 O\n0.201001 0.201001 0.135696 O\n0.798999 0.798999 0.864304 O\n0.315275 0.315275 0.403320 O\n0.684725 0.684725 0.596680 O\n0.591193 0.591193 0.059419 O\n0.408807 0.408807 0.940581 O\n",
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{
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"structure_string": "Ba2 Mn2 Se2 O1 F2\n1.0\n4.320332 -0.000166 -0.000021\n-0.000166 4.320411 -0.000022\n-2.160132 -2.160174 10.010068\nBa Mn Se O F\n2 2 2 1 2\ndirect\n0.328616 0.328616 0.657249 Ba\n0.671383 0.671383 0.342751 Ba\n0.500004 0.000001 0.999998 Mn\n0.000000 0.500002 0.000003 Mn\n0.906422 0.906422 0.813030 Se\n0.093577 0.093577 0.186970 Se\n0.499999 0.500000 0.000000 O\n0.749999 0.249998 0.499997 F\n0.250000 0.750000 0.500002 F\n",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.95828298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.491000Z",
"spacegroup": 139
},
{
"id": "mp-862704",
"created_at": "2022-09-04T14:46:24.183048Z",
"structure_string": "Sc1 Zn2 Pt1\n1.0\n0.000000 3.157661 3.157661\n3.157661 0.000000 3.157661\n3.157661 3.157661 0.000000\nSc Zn Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Zn",
"Pt"
],
"chemical_system": "Pt-Sc-Zn",
"density": 9.779803773493592,
"density_atomic": 0.0635233635781356,
"volume": 62.968957792669194,
"volume_molar": 9.480198183448818,
"formula_full": "Sc1 Zn2 Pt1",
"formula_reduced": "ScZn2Pt",
"formula_anonymous": "ABC2",
"energy": -17.59577637,
"energy_per_atom": -4.3989440925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.59577637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.074000Z",
"spacegroup": 225
}
]
}