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{
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"structure_string": "Sr2 Mn2 Bi2 Sb2 O12\n1.0\n5.649666 0.000000 0.001254\n0.000000 5.949875 0.000000\n0.009993 0.000000 8.206320\nSr Mn Bi Sb O\n2 2 2 2 12\ndirect\n0.013216 0.791098 0.745039 Sr\n0.513216 0.208902 0.245039 Sr\n0.005088 0.240274 0.993319 Mn\n0.505088 0.759726 0.493319 Mn\n0.497914 0.312202 0.720483 Bi\n0.997914 0.687798 0.220483 Bi\n0.499441 0.757730 0.000457 Sb\n0.999441 0.242270 0.500457 Sb\n0.794905 0.943067 0.045628 O\n0.696181 0.428867 0.483670 O\n0.196181 0.571133 0.983670 O\n0.294905 0.056933 0.545628 O\n0.704847 0.489574 0.058351 O\n0.818220 0.960640 0.450692 O\n0.318220 0.039360 0.950692 O\n0.204847 0.510426 0.558351 O\n0.569237 0.705156 0.762735 O\n0.900951 0.211632 0.739626 O\n0.400951 0.788368 0.239626 O\n0.069237 0.294844 0.262735 O\n",
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{
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"formula_full": "Ba2 Sr2 Ca2 W2 O12",
"formula_reduced": "BaSrCaWO6",
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{
"id": "mp-1218544",
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"structure_string": "Sr2 Ca2 Mn2 Ru2 O12\n1.0\n5.692368 0.000000 0.000000\n0.000000 5.643239 0.000000\n0.000000 0.081836 7.647689\nSr Ca Mn Ru O\n2 2 2 2 12\ndirect\n0.966586 0.254093 0.500136 Sr\n0.466586 0.745907 0.499864 Sr\n0.044844 0.244963 0.999363 Ca\n0.544844 0.755037 0.000637 Ca\n0.001574 0.748408 0.753570 Mn\n0.501574 0.251592 0.246430 Mn\n0.000958 0.748839 0.244430 Ru\n0.500958 0.251161 0.755570 Ru\n0.471078 0.337929 0.005328 O\n0.971078 0.662071 0.994672 O\n0.511891 0.181910 0.497265 O\n0.011891 0.818090 0.502735 O\n0.780448 0.047396 0.796565 O\n0.280448 0.952604 0.203435 O\n0.205022 0.472775 0.279294 O\n0.705022 0.527225 0.720706 O\n0.219439 0.452233 0.719725 O\n0.719439 0.547767 0.280275 O\n0.798162 0.030999 0.204026 O\n0.298162 0.969001 0.795974 O\n",
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"formula_full": "Sr2 Ca2 Mn2 Ru2 O12",
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{
"id": "mp-1519567",
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"structure_string": "Sr1 Ca1 Zr1 Fe1 O6\n1.0\n0.000000 -4.022316 -4.022316\n4.022316 0.000000 -4.022316\n4.022316 -4.022316 0.000000\nSr Ca Zr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Fe\n0.757728 0.242272 0.242272 O\n0.242272 0.757728 0.757728 O\n0.757728 0.242272 0.757728 O\n0.242272 0.757728 0.242272 O\n0.757728 0.757728 0.242272 O\n0.242272 0.242272 0.757728 O\n",
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"formula_full": "Sr1 Ca1 Zr1 Fe1 O6",
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"updated_at": "2021-11-28T01:36:53.135000Z",
"spacegroup": 216
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{
"id": "mp-1521166",
"created_at": "2022-09-04T14:42:56.744907Z",
"structure_string": "Ca1 Eu1 Mg1 Sb1 O6\n1.0\n-0.000000 -4.000022 -4.000022\n4.000022 0.000000 -4.000022\n4.000022 -4.000022 -0.000000\nCa Eu Mg Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Sb\n0.746807 0.253193 0.253193 O\n0.253193 0.746807 0.746807 O\n0.746807 0.253193 0.746807 O\n0.253193 0.746807 0.253193 O\n0.746807 0.746807 0.253193 O\n0.253193 0.253193 0.746807 O\n",
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"elements": [
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],
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"formula_full": "Ca1 Eu1 Mg1 Sb1 O6",
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"spacegroup": 216
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{
"id": "mp-1516793",
"created_at": "2022-09-04T14:44:02.405725Z",
"structure_string": "Ba1 Ca1 Nd1 Mn1 O6\n1.0\n0.000000 -4.106420 -4.106420\n4.106420 -0.000000 -4.106420\n4.106420 -4.106420 -0.000000\nBa Ca Nd Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Mn\n0.731222 0.268778 0.268778 O\n0.268778 0.731222 0.731222 O\n0.731222 0.268778 0.731222 O\n0.268778 0.731222 0.268778 O\n0.731222 0.731222 0.268778 O\n0.268778 0.268778 0.731222 O\n",
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],
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"density": 5.666379640128965,
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"volume": 138.49053565265856,
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"formula_full": "Ba1 Ca1 Nd1 Mn1 O6",
"formula_reduced": "BaCaNdMnO6",
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{
"id": "mp-1218210",
"created_at": "2022-09-04T14:45:18.325678Z",
"structure_string": "Sr2 La2 Mn2 Sn2 O12\n1.0\n-5.714946 0.000013 0.000207\n0.000208 -0.002167 -5.732302\n0.000019 -8.082469 -0.002990\nSr La Mn Sn O\n2 2 2 2 12\ndirect\n0.476690 0.496429 0.749493 Sr\n0.023313 0.996437 0.249492 Sr\n0.962054 0.009563 0.750626 La\n0.537937 0.509557 0.250609 La\n0.497573 0.999752 0.999259 Mn\n0.002431 0.499739 0.499263 Mn\n0.495902 0.000604 0.499382 Sn\n0.004098 0.500603 0.999380 Sn\n0.210530 0.200723 0.547641 O\n0.728198 0.283783 0.957008 O\n0.768574 0.790425 0.038959 O\n0.280389 0.696354 0.457225 O\n0.771804 0.783781 0.457007 O\n0.289462 0.700722 0.047643 O\n0.219590 0.196368 0.957220 O\n0.731446 0.290443 0.538959 O\n0.020614 0.590786 0.748516 O\n0.531515 0.931573 0.751882 O\n0.968489 0.431571 0.251902 O\n0.479391 0.090786 0.248533 O\n",
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{
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"structure_string": "Na1 Sr1 Eu1 W1 O6\n1.0\n0.000000 -4.218787 -4.218787\n4.218787 -0.000000 -4.218787\n4.218787 -4.218787 0.000000\nNa Sr Eu W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 W\n0.730951 0.269049 0.269049 O\n0.269049 0.730951 0.730951 O\n0.730951 0.269049 0.730951 O\n0.269049 0.730951 0.269049 O\n0.730951 0.730951 0.269049 O\n0.269049 0.269049 0.730951 O\n",
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"formula_full": "Na1 Sr1 Eu1 W1 O6",
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{
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"structure_string": "Na1 Sr1 Ce1 Bi1 O6\n1.0\n0.000000 -4.317577 -4.317577\n4.317577 0.000000 -4.317577\n4.317577 -4.317577 0.000000\nNa Sr Ce Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Bi\n0.754732 0.245268 0.245268 O\n0.245268 0.754732 0.754732 O\n0.754732 0.245268 0.754732 O\n0.245268 0.754732 0.245268 O\n0.754732 0.754732 0.245268 O\n0.245268 0.245268 0.754732 O\n",
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"formula_full": "Na1 Sr1 Ce1 Bi1 O6",
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{
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{
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"structure_string": "Sr1 Zr1 Ti1 Sn1 O6\n1.0\n-0.000000 -4.068819 -4.068819\n4.068819 -0.000000 -4.068819\n4.068819 -4.068819 0.000000\nSr Zr Ti Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Zr\n-0.000000 -0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Sn\n0.757915 0.242085 0.242085 O\n0.242085 0.757915 0.757915 O\n0.757915 0.242085 0.757915 O\n0.242085 0.757915 0.242085 O\n0.757915 0.757915 0.242085 O\n0.242085 0.242085 0.757915 O\n",
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{
"id": "mp-1520675",
"created_at": "2022-09-04T14:44:55.478499Z",
"structure_string": "Ba2 Sr2 Sm2 W2 O12\n1.0\n6.025703 0.009547 -0.034129\n0.002287 6.053710 0.013244\n-0.060430 0.007210 8.484443\nBa Sr Sm W O\n2 2 2 2 12\ndirect\n0.993116 0.025337 0.250599 Ba\n0.006884 0.974663 0.749401 Ba\n0.506583 0.535397 0.247615 Sr\n0.493417 0.464603 0.752385 Sr\n0.000000 0.500000 -0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.000000 -0.000000 W\n0.000000 0.500000 0.500000 W\n0.236674 0.201796 0.976390 O\n0.266259 0.698425 0.537818 O\n0.763326 0.798204 0.023610 O\n0.733741 0.301575 0.462182 O\n0.303132 0.727597 0.960104 O\n0.207024 0.238447 0.539175 O\n0.696868 0.272403 0.039896 O\n0.792976 0.761553 0.460825 O\n0.440568 0.974712 0.230441 O\n0.075797 0.501686 0.270290 O\n0.559432 0.025288 0.769559 O\n0.924203 0.498314 0.729710 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Sm",
"W",
"O"
],
"chemical_system": "Ba-O-Sm-Sr-W",
"density": 7.0304219578758405,
"density_atomic": 0.06462431071907962,
"volume": 309.48105716654425,
"volume_molar": 9.318692444052681,
"formula_full": "Ba2 Sr2 Sm2 W2 O12",
"formula_reduced": "BaSrSmWO6",
"formula_anonymous": "ABCDE6",
"energy": -163.74129208,
"energy_per_atom": -8.187064604,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.62129208,
"band_gap": 2.0034,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.938000Z",
"spacegroup": 2
}
]
}