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{
"id": "mp-626555",
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"structure_string": "Mo2 H4 O8\n1.0\n3.764327 0.000000 0.000000\n1.619924 6.218279 0.000000\n1.323632 2.687623 7.101130\nMo H O\n2 4 8\ndirect\n0.264592 0.153375 0.790679 Mo\n0.743825 0.869155 0.201630 Mo\n0.536411 0.777919 0.658085 H\n0.934995 0.463060 0.112790 H\n0.269257 0.668447 0.829954 H\n0.510546 0.211121 0.315992 H\n0.326322 0.249245 0.547720 O\n0.697218 0.753561 0.443140 O\n0.250886 0.920452 0.116754 O\n0.775342 0.065890 0.863384 O\n0.136523 0.407922 0.838114 O\n0.886781 0.587935 0.161700 O\n0.416425 0.789183 0.779487 O\n0.612234 0.182702 0.198138 O\n",
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{
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{
"id": "mp-17254",
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"structure_string": "Tl8 Ga8 Se16\n1.0\n5.500142 5.518525 0.000000\n-5.500142 5.518525 0.000000\n0.000000 2.650829 15.839316\nTl Ga Se\n8 8 16\ndirect\n0.827145 0.657330 0.883129 Tl\n0.342670 0.172855 0.616871 Tl\n0.172855 0.342670 0.116871 Tl\n0.657330 0.827145 0.383129 Tl\n0.844850 0.283063 0.603300 Tl\n0.716937 0.155150 0.896700 Tl\n0.155150 0.716937 0.396700 Tl\n0.283063 0.844850 0.103300 Tl\n0.086571 0.711631 0.664903 Ga\n0.291251 0.419250 0.836028 Ga\n0.580750 0.708749 0.663972 Ga\n0.708749 0.580750 0.163972 Ga\n0.419250 0.291251 0.336028 Ga\n0.288369 0.913429 0.835097 Ga\n0.913429 0.288369 0.335097 Ga\n0.711631 0.086571 0.164903 Ga\n0.429605 0.052446 0.250251 Se\n0.947554 0.570395 0.249749 Se\n0.570395 0.947554 0.749749 Se\n0.249433 0.644328 0.930639 Se\n0.052446 0.429605 0.750251 Se\n0.644328 0.249433 0.430639 Se\n0.750567 0.355672 0.069361 Se\n0.355672 0.750567 0.569361 Se\n0.953360 0.046640 0.250000 Se\n0.046640 0.953360 0.750000 Se\n0.429760 0.570240 0.250000 Se\n0.570240 0.429760 0.750000 Se\n0.714780 0.856599 0.071723 Se\n0.143401 0.285220 0.428277 Se\n0.285220 0.143401 0.928277 Se\n0.856599 0.714780 0.571723 Se\n",
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"formula_full": "Tl8 Ga8 Se16",
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{
"id": "mp-1191378",
"created_at": "2022-09-04T14:40:31.960302Z",
"structure_string": "Tb6 Sb2 O14\n1.0\n3.762053 -5.306885 0.000000\n3.762053 5.306885 0.000000\n0.000000 0.000000 7.558232\nTb Sb O\n6 2 14\ndirect\n0.500000 0.500000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.532107 0.000170 0.750000 Tb\n0.000170 0.532107 0.250000 Tb\n0.467893 0.999830 0.250000 Tb\n0.999830 0.467893 0.750000 Tb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.678908 0.927930 0.470740 O\n0.927930 0.678908 0.529260 O\n0.678908 0.927930 0.029260 O\n0.927930 0.678908 0.970740 O\n0.321092 0.072070 0.529260 O\n0.072070 0.321092 0.470740 O\n0.321092 0.072070 0.970740 O\n0.072070 0.321092 0.029260 O\n0.930713 0.069287 0.750000 O\n0.069287 0.930713 0.250000 O\n0.369808 0.630192 0.750000 O\n0.630192 0.369808 0.250000 O\n0.636875 0.363125 0.750000 O\n0.363125 0.636875 0.250000 O\n",
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},
{
"id": "mp-1224758",
"created_at": "2022-09-04T14:40:31.875673Z",
"structure_string": "Fe23 B3 C3\n1.0\n6.448245 -3.723916 0.000000\n6.448245 3.723916 0.000000\n4.297652 0.000000 6.080922\nFe B C\n23 3 3\ndirect\n0.000395 0.344807 0.000395 Fe\n0.344807 0.000395 0.000395 Fe\n0.000395 0.000395 0.344807 Fe\n0.341039 0.996299 0.659503 Fe\n0.996299 0.341039 0.659503 Fe\n0.000208 0.000208 0.663308 Fe\n0.659503 0.996299 0.341039 Fe\n0.663308 0.000208 0.000208 Fe\n0.659503 0.341039 0.996299 Fe\n0.000208 0.663308 0.000208 Fe\n0.996299 0.659503 0.341039 Fe\n0.341039 0.659503 0.996299 Fe\n0.380446 0.380446 0.380446 Fe\n0.384605 0.384605 0.850632 Fe\n0.850632 0.384605 0.384605 Fe\n0.384605 0.850632 0.384605 Fe\n0.615856 0.615856 0.615856 Fe\n0.619874 0.619874 0.145571 Fe\n0.145571 0.619874 0.619874 Fe\n0.619874 0.145571 0.619874 Fe\n0.004090 0.004090 0.004090 Fe\n0.248929 0.248929 0.248929 Fe\n0.749169 0.749169 0.749169 Fe\n0.275127 0.723503 0.275127 B\n0.723503 0.275127 0.275127 B\n0.275127 0.275127 0.723503 B\n0.721223 0.277141 0.721223 C\n0.277141 0.721223 0.721223 C\n0.721223 0.721223 0.277141 C\n",
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{
"id": "mp-865867",
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"structure_string": "Li2 Y1 Tl1\n1.0\n0.000000 3.434304 3.434304\n3.434304 0.000000 3.434304\n3.434304 3.434304 0.000000\nLi Y Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Tl\n",
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{
"id": "mp-8686",
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"structure_string": "Na12 As4 Se12\n1.0\n9.007270 0.000000 0.000000\n0.000000 9.007270 0.000000\n0.000000 0.000000 9.007270\nNa As Se\n12 4 12\ndirect\n0.821250 0.178750 0.678750 Na\n0.678750 0.821250 0.178750 Na\n0.178750 0.678750 0.821250 Na\n0.321250 0.321250 0.321250 Na\n0.186649 0.313351 0.686649 Na\n0.313351 0.686649 0.186649 Na\n0.686649 0.186649 0.313351 Na\n0.813351 0.813351 0.813351 Na\n0.413683 0.086317 0.913683 Na\n0.086317 0.913683 0.413683 Na\n0.913683 0.413683 0.086317 Na\n0.586317 0.586317 0.586317 Na\n0.028725 0.028725 0.028725 As\n0.471275 0.971275 0.528725 As\n0.971275 0.528725 0.471275 As\n0.528725 0.471275 0.971275 As\n0.272447 0.389589 0.999720 Se\n0.772447 0.110411 0.000280 Se\n0.727553 0.889589 0.500280 Se\n0.110411 0.000280 0.772447 Se\n0.500280 0.727553 0.889589 Se\n0.000280 0.772447 0.110411 Se\n0.389589 0.999720 0.272447 Se\n0.999720 0.272447 0.389589 Se\n0.889589 0.500280 0.727553 Se\n0.610411 0.499720 0.227553 Se\n0.499720 0.227553 0.610411 Se\n0.227553 0.610411 0.499720 Se\n",
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{
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"structure_string": "K3 Rb1\n1.0\n-3.302089 3.302089 7.130011\n3.302089 -3.302089 7.130011\n3.302089 3.302089 -7.130011\nK Rb\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Rb\n",
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{
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"structure_string": "Li4 Cr6 W2 O16\n1.0\n3.012372 -5.210901 0.008812\n9.132567 1.783958 5.009082\n-2.990362 1.741419 4.924946\nLi Cr W O\n4 6 2 16\ndirect\n0.873281 0.194480 0.934484 Li\n0.873102 0.694635 0.438028 Li\n0.126720 0.305523 0.565514 Li\n0.126898 0.805370 0.061974 Li\n0.498487 0.499203 0.996799 Cr\n0.501511 0.000797 0.503204 Cr\n0.000126 0.499880 0.994623 Cr\n0.999881 0.000115 0.505394 Cr\n0.502577 0.499438 0.498915 Cr\n0.497423 0.000561 0.001077 Cr\n0.500001 0.249999 0.249996 W\n0.500003 0.749995 0.750002 W\n0.737055 0.397999 0.867874 O\n0.735984 0.898829 0.370992 O\n0.262940 0.102005 0.632122 O\n0.264019 0.601171 0.129010 O\n0.732425 0.624987 0.086578 O\n0.737572 0.119078 0.597871 O\n0.286000 0.619914 0.636967 O\n0.284365 0.120641 0.145005 O\n0.733728 0.619889 0.637374 O\n0.731213 0.125528 0.144994 O\n0.266271 0.880111 0.862626 O\n0.268786 0.374475 0.355003 O\n0.713991 0.880084 0.863031 O\n0.715637 0.379361 0.354994 O\n0.267583 0.875011 0.413429 O\n0.262421 0.380924 0.902123 O\n",
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -6.050043820000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.784000Z",
"spacegroup": 164
},
{
"id": "mp-1079170",
"created_at": "2022-09-04T14:40:32.476279Z",
"structure_string": "Na1 Zn1 Br3 O5\n1.0\n6.449958 -3.237085 0.000000\n6.449958 3.237085 0.000000\n4.825339 0.000000 5.366262\nNa Zn Br O\n1 1 3 5\ndirect\n0.448832 0.448832 0.448832 Na\n0.988412 0.988412 0.988412 Zn\n0.613192 0.334800 0.978007 Br\n0.978007 0.613192 0.334800 Br\n0.334800 0.978007 0.613192 Br\n0.938816 0.116700 0.356055 O\n0.356055 0.938816 0.116700 O\n0.116700 0.356055 0.938816 O\n0.153680 0.153680 0.153680 O\n0.712407 0.712407 0.712407 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Zn",
"Br",
"O"
],
"chemical_system": "Br-Na-O-Zn",
"density": 3.024204127541833,
"density_atomic": 0.04462591580026598,
"volume": 224.085037151,
"volume_molar": 13.494716359331514,
"formula_full": "Na1 Zn1 Br3 O5",
"formula_reduced": "NaZnBr3O5",
"formula_anonymous": "ABC3D5",
"energy": -31.28607262,
"energy_per_atom": -3.128607262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.28607262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0050637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.028000Z",
"spacegroup": 146
},
{
"id": "mp-1227410",
"created_at": "2022-09-04T14:40:31.901281Z",
"structure_string": "Ca2 La2 Mn4 O12\n1.0\n-0.139095 -5.564133 0.000021\n-5.556763 -0.135308 0.000024\n0.000030 0.000031 -7.593809\nCa La Mn O\n2 2 4 12\ndirect\n0.462401 0.987968 0.749972 Ca\n0.537582 0.012122 0.249979 Ca\n0.969113 0.501810 0.749985 La\n0.030870 0.498112 0.249991 La\n0.500040 0.500046 0.000038 Mn\n0.000282 0.999963 0.000022 Mn\n0.499978 0.499991 0.500096 Mn\n0.000047 0.999977 0.499954 Mn\n0.022842 0.063947 0.749994 O\n0.977116 0.936011 0.249992 O\n0.508487 0.411783 0.750010 O\n0.491373 0.588299 0.250013 O\n0.710043 0.764667 0.543238 O\n0.289920 0.235342 0.043263 O\n0.289873 0.235364 0.456729 O\n0.710063 0.764689 0.956733 O\n0.784891 0.288666 0.464750 O\n0.215075 0.711272 0.964769 O\n0.215024 0.711359 0.535234 O\n0.784981 0.288611 0.035237 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"La",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O",
"density": 5.447066866688866,
"density_atomic": 0.085234495034632,
"volume": 234.6467822901246,
"volume_molar": 7.065379759161027,
"formula_full": "Ca2 La2 Mn4 O12",
"formula_reduced": "CaLaMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -165.16052045000004,
"energy_per_atom": -8.258026022500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.24452045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.570000Z",
"spacegroup": 11
}
]
}