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{
"id": "mp-1173953",
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{
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{
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"structure_string": "Li2 Y2 W4 O16\n1.0\n5.942343 0.000000 0.000000\n0.000000 5.099542 0.000000\n0.000000 4.447123 10.102628\nLi Y W O\n2 2 4 16\ndirect\n0.251172 0.500000 0.750000 Li\n0.748828 0.500000 0.250000 Li\n0.678492 0.000000 0.750000 Y\n0.321508 0.000000 0.250000 Y\n0.173129 0.235762 0.512997 W\n0.826871 0.764238 0.487003 W\n0.173129 0.764238 0.987003 W\n0.826871 0.235762 0.012997 W\n0.628138 0.790581 0.608058 O\n0.371862 0.209419 0.391942 O\n0.628138 0.209419 0.891942 O\n0.371862 0.790581 0.108058 O\n0.365008 0.270219 0.635234 O\n0.634992 0.729781 0.364766 O\n0.365008 0.729781 0.864766 O\n0.634992 0.270219 0.135234 O\n0.083862 0.847186 0.611660 O\n0.916138 0.152814 0.388340 O\n0.083862 0.152814 0.888340 O\n0.916138 0.847186 0.111660 O\n0.888570 0.350654 0.596729 O\n0.111430 0.649346 0.403271 O\n0.888570 0.649346 0.903271 O\n0.111430 0.350654 0.096729 O\n",
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{
"id": "mp-1147747",
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"structure_string": "Na2 Li2 Cu1 I2 O2\n1.0\n-2.045706 2.045706 11.271686\n2.045706 -2.045706 11.271686\n2.045706 2.045706 -11.271686\nNa Li Cu I O\n2 2 1 2 2\ndirect\n0.945296 0.945296 0.000000 Na\n0.054704 0.054704 0.000000 Na\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Cu\n0.329170 0.329170 0.000000 I\n0.670830 0.670830 0.000000 I\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Cd1 Pd1\n1.0\n3.060705 0.000000 0.000000\n0.000000 3.060705 0.000000\n0.000000 0.000000 3.763233\nCd Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Pd\n",
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{
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"created_at": "2022-09-04T14:42:20.857865Z",
"structure_string": "Cs4 In4 P8 O28\n1.0\n10.524640 0.000000 0.000000\n0.000000 7.861514 0.000000\n0.000000 2.201035 8.460047\nCs In P O\n4 4 8 28\ndirect\n0.300072 0.304357 0.042021 Cs\n0.800072 0.695643 0.457979 Cs\n0.699928 0.695643 0.957979 Cs\n0.199928 0.304357 0.542021 Cs\n0.398375 0.738393 0.242379 In\n0.898375 0.261607 0.257621 In\n0.601625 0.261607 0.757621 In\n0.101625 0.738393 0.742379 In\n0.091762 0.634146 0.170005 P\n0.591762 0.365854 0.329995 P\n0.908238 0.365854 0.829995 P\n0.408238 0.634146 0.670005 P\n0.629068 0.072662 0.182714 P\n0.129068 0.927338 0.317286 P\n0.370932 0.927338 0.817286 P\n0.870932 0.072662 0.682714 P\n0.996439 0.502909 0.268908 O\n0.496439 0.497091 0.231092 O\n0.003561 0.497091 0.731092 O\n0.503561 0.502909 0.768908 O\n0.556031 0.175274 0.298805 O\n0.056031 0.824726 0.201195 O\n0.443969 0.824726 0.701195 O\n0.943969 0.175274 0.798805 O\n0.227180 0.586354 0.233016 O\n0.727180 0.413646 0.266984 O\n0.772820 0.413646 0.766984 O\n0.272820 0.586354 0.733016 O\n0.770533 0.057600 0.228245 O\n0.270533 0.942400 0.271755 O\n0.229467 0.942400 0.771755 O\n0.729467 0.057600 0.728245 O\n0.573008 0.886809 0.224902 O\n0.073008 0.113191 0.275098 O\n0.426992 0.113191 0.775098 O\n0.926992 0.886809 0.724902 O\n0.078902 0.654025 0.993983 O\n0.578902 0.345975 0.506017 O\n0.921098 0.345975 0.006017 O\n0.421098 0.654025 0.493983 O\n0.602117 0.179844 0.014992 O\n0.102117 0.820156 0.485008 O\n0.397883 0.820156 0.985008 O\n0.897883 0.179844 0.514992 O\n",
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{
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"structure_string": "Ba1 Li2 Pb1\n1.0\n-6.288358 6.440399 8.958174\n6.288358 -6.440399 8.958174\n6.288358 6.440399 -8.958174\nBa Li Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.286742 0.286742 Li\n0.000000 0.713258 0.713258 Li\n0.000000 0.500000 0.500000 Pb\n",
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{
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"structure_string": "Rb4 H8 C4 N20\n1.0\n0.000000 -6.772374 0.000000\n-8.226548 0.000000 0.000000\n0.000000 0.000000 -9.125980\nRb H C N\n4 8 4 20\ndirect\n0.750000 0.980946 0.289607 Rb\n0.250000 0.019054 0.710393 Rb\n0.250000 0.519054 0.789607 Rb\n0.750000 0.480946 0.210393 Rb\n0.877039 0.720888 0.570237 H\n0.122961 0.279112 0.429763 H\n0.122961 0.779112 0.070237 H\n0.377039 0.279112 0.429763 H\n0.877039 0.220888 0.929763 H\n0.622961 0.720888 0.570237 H\n0.622961 0.220888 0.929763 H\n0.377039 0.779112 0.070237 H\n0.750000 0.785534 0.760517 C\n0.250000 0.214466 0.239483 C\n0.250000 0.714466 0.260517 C\n0.750000 0.285534 0.739483 C\n0.915162 0.794159 0.842950 N\n0.084838 0.205841 0.157050 N\n0.084838 0.705841 0.342950 N\n0.415162 0.205841 0.157050 N\n0.915162 0.294159 0.657050 N\n0.584838 0.794159 0.842950 N\n0.584838 0.294159 0.657050 N\n0.415162 0.705841 0.342950 N\n0.750000 0.772616 0.609549 N\n0.250000 0.227384 0.390451 N\n0.250000 0.727384 0.109549 N\n0.750000 0.272616 0.890451 N\n0.847016 0.807198 0.982536 N\n0.152984 0.192802 0.017464 N\n0.152984 0.692802 0.482536 N\n0.347016 0.192802 0.017464 N\n0.847016 0.307198 0.517464 N\n0.652984 0.807198 0.982536 N\n0.652984 0.307198 0.517464 N\n0.347016 0.692802 0.482536 N\n",
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{
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{
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"structure_string": "Li4 Mo4 O8\n1.0\n5.264827 0.000000 0.000000\n0.000000 6.001766 0.000000\n0.000000 2.650960 5.385760\nLi Mo O\n4 4 8\ndirect\n0.003538 0.252155 0.251672 Li\n0.496462 0.252155 0.751672 Li\n0.503538 0.747845 0.248328 Li\n0.996462 0.747845 0.748328 Li\n0.501583 0.249816 0.249801 Mo\n0.998417 0.249816 0.749801 Mo\n0.001583 0.750184 0.250199 Mo\n0.498417 0.750184 0.750199 Mo\n0.767116 0.415915 0.414407 O\n0.266391 0.085723 0.584093 O\n0.267116 0.584085 0.085593 O\n0.766391 0.914277 0.915907 O\n0.233609 0.085723 0.084093 O\n0.732884 0.415915 0.914407 O\n0.733609 0.914277 0.415907 O\n0.232884 0.584085 0.585593 O\n",
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"id": "mp-1227617",
"created_at": "2022-09-04T14:42:20.814595Z",
"structure_string": "Bi14 W1 O24\n1.0\n8.761259 0.000000 0.000000\n0.000000 8.761259 0.000000\n4.380630 4.380630 8.576667\nBi W O\n14 1 24\ndirect\n0.340487 0.340487 0.319026 Bi\n0.659513 0.659513 0.680974 Bi\n0.796728 0.436444 0.000000 Bi\n0.203272 0.563556 0.000000 Bi\n0.436444 0.203272 0.000000 Bi\n0.563556 0.796728 0.000000 Bi\n0.129854 0.719494 0.333029 Bi\n0.537118 0.947478 0.333029 Bi\n0.719494 0.537118 0.333029 Bi\n0.947478 0.129854 0.333029 Bi\n0.870146 0.280506 0.666971 Bi\n0.462882 0.052522 0.666971 Bi\n0.280506 0.462882 0.666971 Bi\n0.052522 0.870146 0.666971 Bi\n0.000000 0.000000 0.000000 W\n0.615338 0.115338 0.769324 O\n0.115338 0.615338 0.769324 O\n0.384662 0.884662 0.230676 O\n0.884662 0.384662 0.230676 O\n0.173894 0.501341 0.494358 O\n0.331748 0.004301 0.494358 O\n0.501341 0.331748 0.494358 O\n0.004301 0.173894 0.494358 O\n0.826106 0.498659 0.505642 O\n0.668252 0.995699 0.505642 O\n0.498659 0.668252 0.505642 O\n0.995699 0.826106 0.505642 O\n0.763484 0.712051 0.836754 O\n0.399762 0.451195 0.836754 O\n0.712051 0.399762 0.836754 O\n0.451195 0.763484 0.836754 O\n0.236516 0.287949 0.163246 O\n0.600238 0.548805 0.163246 O\n0.287949 0.600238 0.163246 O\n0.548805 0.236516 0.163246 O\n0.974303 0.215724 0.000000 O\n0.025697 0.784276 0.000000 O\n0.215724 0.025697 0.000000 O\n0.784276 0.974303 0.000000 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Bi",
"W",
"O"
],
"chemical_system": "Bi-O-W",
"density": 8.811799834577554,
"density_atomic": 0.059239723175468516,
"volume": 658.3420365500646,
"volume_molar": 10.165713877768088,
"formula_full": "Bi14 W1 O24",
"formula_reduced": "Bi14WO24",
"formula_anonymous": "AB14C24",
"energy": -249.22197727,
"energy_per_atom": -6.390307109487179,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.29597727,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0014793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.428000Z",
"spacegroup": 87
},
{
"id": "mp-765704",
"created_at": "2022-09-04T14:42:20.816126Z",
"structure_string": "Li4 Fe3 Cu2 Sb3 O16\n1.0\n6.120109 -0.022275 -0.034464\n-3.077635 5.314858 -0.029784\n-0.058455 -0.092492 9.948617\nLi Fe Cu Sb O\n4 3 2 3 16\ndirect\n0.326553 0.664725 0.876819 Li\n0.974350 0.980438 0.991544 Li\n0.978963 0.987429 0.502806 Li\n0.658328 0.333224 0.396514 Li\n0.666204 0.834016 0.217537 Fe\n0.829393 0.661817 0.715688 Fe\n0.831223 0.168717 0.715663 Fe\n0.340269 0.667950 0.529627 Cu\n0.696799 0.349268 0.978639 Cu\n0.174585 0.833801 0.214453 Sb\n0.173876 0.339752 0.213819 Sb\n0.340079 0.171042 0.716785 Sb\n0.159468 0.846632 0.603501 O\n0.031342 0.516583 0.327643 O\n0.327741 0.662646 0.100134 O\n0.012858 0.006372 0.320087 O\n0.007079 0.004245 0.813423 O\n0.157229 0.310200 0.604120 O\n0.490673 0.981159 0.320941 O\n0.487409 0.514357 0.322986 O\n0.309187 0.153110 0.100921 O\n0.678204 0.839904 0.607405 O\n0.511787 0.484415 0.832331 O\n0.514967 0.036376 0.835397 O\n0.657589 0.328110 0.603455 O\n0.851362 0.686141 0.105401 O\n0.958887 0.481263 0.835018 O\n0.853596 0.156608 0.105183 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Cu",
"Sb",
"O"
],
"chemical_system": "Cu-Fe-Li-O-Sb",
"density": 4.853090087987357,
"density_atomic": 0.08671836804448871,
"volume": 322.88430503714386,
"volume_molar": 6.94448119331592,
"formula_full": "Li4 Fe3 Cu2 Sb3 O16",
"formula_reduced": "Li4Fe3Cu2Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -181.75817624,
"energy_per_atom": -6.491363437142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.99817624,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.000433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.887000Z",
"spacegroup": 8
}
]
}