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{
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{
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{
"id": "mp-1091416",
"created_at": "2022-09-04T14:39:27.345137Z",
"structure_string": "Sr2 Cu2 Te2 F2\n1.0\n4.276366 0.000000 0.000000\n0.000000 4.276366 0.000000\n0.000000 0.000000 9.221553\nSr Cu Te F\n2 2 2 2\ndirect\n0.000000 0.500000 0.852534 Sr\n0.500000 0.000000 0.147466 Sr\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.326257 Te\n0.500000 0.000000 0.673743 Te\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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{
"id": "mp-1043550",
"created_at": "2022-09-04T14:39:27.356169Z",
"structure_string": "Mg4 Si16 W4 O40\n1.0\n7.452853 0.000000 0.000000\n0.000000 7.452853 0.000000\n0.000000 0.000000 15.011017\nMg Si W O\n4 16 4 40\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.152622 0.241406 0.646730 Si\n0.847378 0.758594 0.646730 Si\n0.241406 0.152622 0.853270 Si\n0.741406 0.347378 0.646730 Si\n0.258594 0.652622 0.646730 Si\n0.347378 0.741406 0.853270 Si\n0.652622 0.258594 0.853270 Si\n0.758594 0.847378 0.853270 Si\n0.347378 0.258594 0.353270 Si\n0.652622 0.741406 0.353270 Si\n0.258594 0.347378 0.146730 Si\n0.758594 0.152622 0.353270 Si\n0.241406 0.847378 0.353270 Si\n0.152622 0.758594 0.146730 Si\n0.847378 0.241406 0.146730 Si\n0.741406 0.652622 0.146730 Si\n0.500000 0.000000 0.573950 W\n0.000000 0.500000 0.926050 W\n0.000000 0.500000 0.426050 W\n0.500000 0.000000 0.073950 W\n0.218345 0.091465 0.575409 O\n0.781655 0.908535 0.575409 O\n0.091465 0.218345 0.924591 O\n0.591465 0.281655 0.575409 O\n0.408535 0.718345 0.575409 O\n0.281655 0.591465 0.924591 O\n0.718345 0.408535 0.924591 O\n0.908535 0.781655 0.924591 O\n0.281655 0.408535 0.424591 O\n0.718345 0.591465 0.424591 O\n0.408535 0.281655 0.075409 O\n0.908535 0.218345 0.424591 O\n0.091465 0.781655 0.424591 O\n0.218345 0.908535 0.075409 O\n0.781655 0.091465 0.075409 O\n0.255954 0.063279 0.371236 O\n0.591465 0.718345 0.075409 O\n0.755954 0.563279 0.628764 O\n0.436721 0.244046 0.871236 O\n0.936721 0.255954 0.628764 O\n0.063279 0.744046 0.628764 O\n0.255954 0.936721 0.871236 O\n0.744046 0.063279 0.871236 O\n0.563279 0.755954 0.871236 O\n0.688447 0.688447 0.250000 O\n0.811553 0.188447 0.250000 O\n0.188447 0.811553 0.250000 O\n0.311553 0.311553 0.250000 O\n0.811553 0.811553 0.750000 O\n0.688447 0.311553 0.750000 O\n0.311553 0.688447 0.750000 O\n0.188447 0.188447 0.750000 O\n0.936721 0.744046 0.128764 O\n0.755954 0.436721 0.128764 O\n0.244046 0.563279 0.128764 O\n0.436721 0.755954 0.371236 O\n0.563279 0.244046 0.371236 O\n0.063279 0.255954 0.128764 O\n0.744046 0.936721 0.371236 O\n0.244046 0.436721 0.628764 O\n",
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"formula_full": "Mg4 Si16 W4 O40",
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{
"id": "mp-1209476",
"created_at": "2022-09-04T14:39:25.851861Z",
"structure_string": "Rb8 Fe8 S12 O48\n1.0\n10.261897 0.000000 0.000000\n0.000000 10.261897 0.000000\n0.000000 0.000000 10.261897\nRb Fe S O\n8 8 12 48\ndirect\n0.048169 0.048169 0.048169 Rb\n0.451831 0.951831 0.548169 Rb\n0.951831 0.548169 0.451831 Rb\n0.548169 0.451831 0.951831 Rb\n0.816613 0.816613 0.816613 Rb\n0.683387 0.183387 0.316613 Rb\n0.183387 0.316613 0.683387 Rb\n0.316613 0.683387 0.183387 Rb\n0.335208 0.335208 0.335208 Fe\n0.164792 0.664792 0.835208 Fe\n0.664792 0.835208 0.164792 Fe\n0.835208 0.164792 0.664792 Fe\n0.598730 0.598730 0.598730 Fe\n0.901270 0.401270 0.098730 Fe\n0.401270 0.098730 0.901270 Fe\n0.098730 0.901270 0.401270 Fe\n0.018108 0.215900 0.375803 S\n0.481892 0.784100 0.875803 S\n0.981892 0.715900 0.124197 S\n0.375803 0.018108 0.215900 S\n0.518108 0.284100 0.624197 S\n0.875803 0.481892 0.784100 S\n0.124197 0.981892 0.715900 S\n0.624197 0.518108 0.284100 S\n0.215900 0.375803 0.018108 S\n0.715900 0.124197 0.981892 S\n0.284100 0.624197 0.518108 S\n0.784100 0.875803 0.481892 S\n0.009229 0.078126 0.330081 O\n0.490771 0.921874 0.830081 O\n0.990771 0.578126 0.169919 O\n0.330081 0.009229 0.078126 O\n0.509229 0.421874 0.669919 O\n0.830081 0.490771 0.921874 O\n0.169919 0.990771 0.578126 O\n0.669919 0.509229 0.421874 O\n0.078126 0.330081 0.009229 O\n0.578126 0.169919 0.990771 O\n0.421874 0.669919 0.509229 O\n0.921874 0.830081 0.490771 O\n0.265422 0.501627 0.442267 O\n0.234578 0.498373 0.942267 O\n0.734578 0.001627 0.057733 O\n0.442267 0.265422 0.501627 O\n0.765422 0.998373 0.557733 O\n0.942267 0.234578 0.498373 O\n0.057733 0.734578 0.001627 O\n0.557733 0.765422 0.998373 O\n0.501627 0.442267 0.265422 O\n0.001627 0.057733 0.734578 O\n0.998373 0.557733 0.765422 O\n0.498373 0.942267 0.234578 O\n0.040891 0.802311 0.224554 O\n0.459109 0.197689 0.724554 O\n0.959109 0.302311 0.275446 O\n0.224554 0.040891 0.802311 O\n0.540891 0.697689 0.775446 O\n0.724554 0.459109 0.197689 O\n0.275446 0.959109 0.302311 O\n0.775446 0.540891 0.697689 O\n0.802311 0.224554 0.040891 O\n0.302311 0.275446 0.959109 O\n0.697689 0.775446 0.540891 O\n0.197689 0.724554 0.459109 O\n0.155441 0.252734 0.402101 O\n0.344559 0.747266 0.902101 O\n0.844559 0.752734 0.097899 O\n0.402101 0.155441 0.252734 O\n0.655441 0.247266 0.597899 O\n0.902101 0.344559 0.747266 O\n0.097899 0.844559 0.752734 O\n0.597899 0.655441 0.247266 O\n0.252734 0.402101 0.155441 O\n0.752734 0.097899 0.844559 O\n0.247266 0.597899 0.655441 O\n0.747266 0.902101 0.344559 O\n",
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{
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"structure_string": "Ba4 Zn8 As8\n1.0\n4.298116 0.000000 0.000000\n0.000000 10.142795 0.000000\n0.000000 0.000000 11.013665\nBa Zn As\n4 8 8\ndirect\n0.250000 0.747710 0.325320 Ba\n0.750000 0.252290 0.674680 Ba\n0.250000 0.247710 0.174680 Ba\n0.750000 0.752290 0.825320 Ba\n0.750000 0.401415 0.950550 Zn\n0.250000 0.598585 0.049450 Zn\n0.250000 0.098585 0.450550 Zn\n0.750000 0.901415 0.549450 Zn\n0.750000 0.950915 0.117339 Zn\n0.250000 0.049085 0.882661 Zn\n0.750000 0.450915 0.382661 Zn\n0.250000 0.549085 0.617339 Zn\n0.750000 0.649707 0.538943 As\n0.250000 0.350293 0.461057 As\n0.250000 0.850293 0.038943 As\n0.750000 0.149707 0.961057 As\n0.750000 0.522404 0.160125 As\n0.250000 0.477596 0.839875 As\n0.750000 0.022404 0.339875 As\n0.250000 0.977596 0.660125 As\n",
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{
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"structure_string": "Li4 Cu2 P2 O8\n1.0\n3.873383 3.643123 0.000000\n-3.873383 3.643123 0.000000\n0.000000 0.062687 6.228293\nLi Cu P O\n4 2 2 8\ndirect\n0.682964 0.682964 0.239947 Li\n0.178733 0.821267 0.500000 Li\n0.821267 0.178733 0.500000 Li\n0.317036 0.317036 0.760053 Li\n0.190942 0.809058 0.000000 Cu\n0.809058 0.190942 0.000000 Cu\n0.676003 0.676003 0.734426 P\n0.323997 0.323997 0.265574 P\n0.791363 0.791363 0.944575 O\n0.801798 0.801798 0.531887 O\n0.706868 0.385479 0.732957 O\n0.385479 0.706868 0.732957 O\n0.293132 0.614521 0.267043 O\n0.614521 0.293132 0.267043 O\n0.198202 0.198202 0.468113 O\n0.208637 0.208637 0.055425 O\n",
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{
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"id": "mp-37509",
"created_at": "2022-09-04T14:39:23.971515Z",
"structure_string": "Nb4 Fe4 O16\n1.0\n5.693435 0.000000 0.000000\n0.000000 4.713766 0.000000\n0.000000 0.046642 10.160565\nNb Fe O\n4 4 16\ndirect\n0.831315 0.994881 0.755201 Nb\n0.659102 0.500000 0.500000 Nb\n0.188759 0.000000 0.000000 Nb\n0.831315 0.005119 0.244799 Nb\n0.659330 0.500000 0.000000 Fe\n0.325627 0.497720 0.254585 Fe\n0.325627 0.502280 0.745415 Fe\n0.173171 0.000000 0.500000 Fe\n0.885734 0.772751 0.915275 O\n0.115822 0.773603 0.161684 O\n0.879389 0.766664 0.414301 O\n0.110542 0.782751 0.667750 O\n0.384832 0.729558 0.915577 O\n0.621936 0.729236 0.166166 O\n0.389028 0.721765 0.416454 O\n0.615594 0.733386 0.665867 O\n0.384832 0.270442 0.084423 O\n0.615594 0.266614 0.334133 O\n0.389028 0.278235 0.583546 O\n0.621936 0.270764 0.833834 O\n0.885734 0.227249 0.084725 O\n0.110542 0.217249 0.332250 O\n0.879389 0.233336 0.585699 O\n0.115822 0.226397 0.838316 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Nb-O",
"density": 5.182225780535449,
"density_atomic": 0.08801384555057379,
"volume": 272.6843697132779,
"volume_molar": 6.842265239438501,
"formula_full": "Nb4 Fe4 O16",
"formula_reduced": "NbFeO4",
"formula_anonymous": "ABC4",
"energy": -212.16189835999995,
"energy_per_atom": -8.840079098333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.14589836,
"band_gap": 1.8479999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.809000Z",
"spacegroup": 3
}
]
}