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{
"id": "mp-735578",
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"structure_string": "Sr4 Mo4 As4 H12 O32\n1.0\n5.203103 7.817218 0.000000\n-5.203103 7.817218 0.000000\n0.000000 5.074804 8.520175\nSr Mo As H O\n4 4 4 12 32\ndirect\n0.639791 0.180425 0.125260 Sr\n0.819575 0.360209 0.374740 Sr\n0.360209 0.819575 0.874740 Sr\n0.180425 0.639791 0.625260 Sr\n0.060095 0.244068 0.728050 Mo\n0.755932 0.939905 0.771950 Mo\n0.939905 0.755932 0.271950 Mo\n0.244068 0.060095 0.228050 Mo\n0.229521 0.394416 0.322820 As\n0.605584 0.770479 0.177180 As\n0.770479 0.605584 0.677180 As\n0.394416 0.229521 0.822820 As\n0.368040 0.599418 0.178983 H\n0.400582 0.631960 0.321017 H\n0.631960 0.400582 0.821017 H\n0.599418 0.368040 0.678983 H\n0.749508 0.521522 0.035747 H\n0.478478 0.250492 0.464253 H\n0.250492 0.478478 0.964253 H\n0.521522 0.749508 0.535747 H\n0.888247 0.361361 0.027478 H\n0.638639 0.111753 0.472522 H\n0.111753 0.638639 0.972522 H\n0.361361 0.888247 0.527478 H\n0.243669 0.387429 0.491619 O\n0.612571 0.756331 0.008381 O\n0.756331 0.612571 0.508381 O\n0.387429 0.243669 0.991619 O\n0.051703 0.491514 0.280113 O\n0.508486 0.948297 0.219887 O\n0.948297 0.508486 0.719887 O\n0.491514 0.051703 0.780113 O\n0.320726 0.209431 0.292398 O\n0.790569 0.679274 0.207602 O\n0.679274 0.790569 0.707602 O\n0.209431 0.320726 0.792398 O\n0.378303 0.500652 0.162349 O\n0.499348 0.621697 0.337651 O\n0.621697 0.499348 0.837651 O\n0.500652 0.378303 0.662349 O\n0.946100 0.279728 0.607374 O\n0.720272 0.053900 0.892626 O\n0.053900 0.720272 0.392626 O\n0.279728 0.946100 0.107374 O\n0.208233 0.060291 0.713495 O\n0.939709 0.791767 0.786505 O\n0.791767 0.939709 0.286505 O\n0.060291 0.208233 0.213495 O\n0.925981 0.192216 0.921234 O\n0.807784 0.074019 0.578766 O\n0.074019 0.807784 0.078766 O\n0.192216 0.925981 0.421234 O\n0.785989 0.408065 0.097414 O\n0.591935 0.214011 0.402586 O\n0.214011 0.591935 0.902586 O\n0.408065 0.785989 0.597414 O\n",
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"spacegroup": 15
},
{
"id": "mp-1208650",
"created_at": "2022-09-04T14:48:05.993228Z",
"structure_string": "Sr4 Mo4 O8\n1.0\n-3.318774 3.318774 5.992137\n3.318774 -3.318774 5.992137\n3.318774 3.318774 -5.992137\nSr Mo O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Sr\n0.375000 0.625000 0.750000 Sr\n0.375000 0.625000 0.250000 Sr\n0.375000 0.125000 0.750000 Sr\n0.375000 0.125000 0.250000 Mo\n0.875000 0.125000 0.750000 Mo\n0.875000 0.125000 0.250000 Mo\n0.875000 0.625000 0.750000 Mo\n0.158247 0.376344 0.218097 O\n0.158247 0.940150 0.781903 O\n0.126344 0.408247 0.718097 O\n0.591753 0.873656 0.281903 O\n0.690150 0.408247 0.281903 O\n0.591753 0.309850 0.718097 O\n0.623656 0.841753 0.781903 O\n0.059850 0.841753 0.218097 O\n",
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"formula_full": "Sr4 Mo4 O8",
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{
"id": "mp-1218446",
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"structure_string": "Sr4 N3\n1.0\n1.924369 3.343770 0.000000\n-1.924369 3.343770 0.000000\n0.000000 2.595893 13.074105\nSr N\n4 3\ndirect\n0.383301 0.383301 0.379453 Sr\n0.616699 0.616699 0.620547 Sr\n0.135238 0.135238 0.160336 Sr\n0.864762 0.864762 0.839664 Sr\n0.768544 0.768544 0.245825 N\n0.231456 0.231456 0.754175 N\n0.000000 0.000000 0.500000 N\n",
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"formula_full": "Sr4 N3",
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{
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"formula_full": "Sr4 N3",
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{
"id": "mp-685023",
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"structure_string": "Sr4 N3\n1.0\n4.008766 0.000000 0.000000\n-0.064384 6.402091 0.000000\n-0.361354 -2.796491 5.965260\nSr N\n4 3\ndirect\n0.038897 0.025688 0.905582 Sr\n0.524207 0.437431 0.836218 Sr\n0.484071 0.901304 0.408964 Sr\n0.977009 0.468976 0.437174 Sr\n0.002833 0.163904 0.593217 N\n0.448840 0.410145 0.179911 N\n0.502443 0.758552 0.721934 N\n",
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{
"id": "mp-1078609",
"created_at": "2022-09-04T14:43:57.496338Z",
"structure_string": "Sr4 N4\n1.0\n3.814031 0.000000 0.000000\n0.000000 5.460992 0.000000\n0.000000 0.000000 7.526129\nSr N\n4 4\ndirect\n0.250000 0.757799 0.626285 Sr\n0.250000 0.742201 0.126285 Sr\n0.750000 0.242201 0.373715 Sr\n0.750000 0.257799 0.873715 Sr\n0.250000 0.264365 0.622759 N\n0.250000 0.235635 0.122759 N\n0.750000 0.735635 0.377241 N\n0.750000 0.764365 0.877241 N\n",
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"formula_full": "Sr4 N4",
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{
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"structure_string": "Sr4 N4\n1.0\n1.898704 6.845901 0.000000\n-1.898704 6.845901 0.000000\n0.000000 0.570278 6.736417\nSr N\n4 4\ndirect\n0.646397 0.646397 0.093565 Sr\n0.353603 0.353603 0.906435 Sr\n0.847060 0.847060 0.389368 Sr\n0.152940 0.152940 0.610632 Sr\n0.977441 0.977441 0.082422 N\n0.022559 0.022559 0.917578 N\n0.753512 0.753512 0.749120 N\n0.246488 0.246488 0.250880 N\n",
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{
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"structure_string": "Sr4 N8 O24\n1.0\n7.918613 0.000000 0.000000\n0.000000 7.918613 0.000000\n0.000000 0.000000 7.918613\nSr N O\n4 8 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.342416 0.342416 0.342416 N\n0.342416 0.157584 0.842416 N\n0.157584 0.842416 0.342416 N\n0.842416 0.342416 0.157584 N\n0.657584 0.657584 0.657584 N\n0.157584 0.657584 0.842416 N\n0.842416 0.157584 0.657584 N\n0.657584 0.842416 0.157584 N\n0.770582 0.283593 0.027222 O\n0.216407 0.972778 0.270582 O\n0.229418 0.783593 0.472778 O\n0.270582 0.216407 0.972778 O\n0.270582 0.283593 0.472778 O\n0.472778 0.270582 0.283593 O\n0.283593 0.472778 0.270582 O\n0.216407 0.527222 0.770582 O\n0.972778 0.229418 0.716407 O\n0.716407 0.972778 0.229418 O\n0.027222 0.729418 0.783593 O\n0.527222 0.770582 0.216407 O\n0.783593 0.027222 0.729418 O\n0.770582 0.216407 0.527222 O\n0.729418 0.783593 0.027222 O\n0.229418 0.716407 0.972778 O\n0.729418 0.716407 0.527222 O\n0.527222 0.729418 0.716407 O\n0.716407 0.527222 0.729418 O\n0.783593 0.472778 0.229418 O\n0.027222 0.770582 0.283593 O\n0.283593 0.027222 0.770582 O\n0.972778 0.270582 0.216407 O\n0.472778 0.229418 0.783593 O\n",
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"formula_full": "Sr4 N8 O24",
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"formula_anonymous": "AB2C6",
"energy": -248.79908156,
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"updated_at": "2021-11-28T01:36:26.232000Z",
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{
"id": "mp-1218456",
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"structure_string": "Sr4 Nb1 Co1 O8\n1.0\n2.815883 -6.422628 0.000000\n2.815883 6.422628 0.000000\n0.000000 0.000000 5.578250\nSr Nb Co O\n4 1 1 8\ndirect\n0.648903 0.351097 0.000000 Sr\n0.144966 0.855034 0.500000 Sr\n0.855034 0.144966 0.500000 Sr\n0.351097 0.648903 0.000000 Sr\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Co\n0.837141 0.162859 0.000000 O\n0.339912 0.660088 0.500000 O\n0.660088 0.339912 0.500000 O\n0.162859 0.837141 0.000000 O\n0.749867 0.749867 0.750758 O\n0.250133 0.250133 0.249242 O\n0.250133 0.250133 0.750758 O\n0.749867 0.749867 0.249242 O\n",
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"elements": [
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"formula_full": "Sr4 Nb1 Co1 O8",
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{
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{
"id": "mp-1218741",
"created_at": "2022-09-04T14:44:26.529060Z",
"structure_string": "Sr4 Nb2 Fe2 O12\n1.0\n4.023520 0.000000 4.023520\n0.000000 4.023520 4.023520\n-4.023520 -4.023520 8.047040\nSr Nb Fe O\n4 2 2 12\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.625000 0.625000 0.125000 Nb\n0.125000 0.125000 0.625000 Nb\n0.375000 0.375000 0.875000 Fe\n0.875000 0.875000 0.375000 Fe\n0.251136 0.749621 0.249621 O\n0.751136 0.249621 0.749621 O\n0.998864 0.500379 0.000379 O\n0.498864 0.000379 0.500379 O\n0.500379 0.500379 0.000379 O\n0.000379 0.000379 0.500379 O\n0.749621 0.749621 0.249621 O\n0.249621 0.249621 0.749621 O\n0.749621 0.251136 0.249621 O\n0.249621 0.751136 0.749621 O\n0.500379 0.998864 0.000379 O\n0.000379 0.498864 0.500379 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Nb-O-Sr",
"density": 5.3534932912279745,
"density_atomic": 0.07676292431325457,
"volume": 260.5424451833529,
"volume_molar": 7.845116394243677,
"formula_full": "Sr4 Nb2 Fe2 O12",
"formula_reduced": "Sr2NbFeO6",
"formula_anonymous": "ABC2D6",
"energy": -161.76704542,
"energy_per_atom": -8.088352271,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.01104542,
"band_gap": 1.7829000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.805000Z",
"spacegroup": 225
},
{
"id": "mp-20222",
"created_at": "2022-09-04T14:45:23.988250Z",
"structure_string": "Sr4 Nb2 In2 O12\n1.0\n5.851394 0.000000 0.000000\n0.000000 5.797151 0.000000\n0.000000 5.807609 8.213627\nSr Nb In O\n4 2 2 12\ndirect\n0.034053 0.241918 0.250808 Sr\n0.534053 0.758082 0.249192 Sr\n0.465947 0.241918 0.750808 Sr\n0.965947 0.758082 0.749192 Sr\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.519381 0.664051 0.760340 O\n0.019381 0.335949 0.739660 O\n0.480619 0.335949 0.239660 O\n0.980619 0.664051 0.260340 O\n0.795415 0.813964 0.461708 O\n0.295415 0.186036 0.038292 O\n0.204585 0.186036 0.538292 O\n0.704585 0.813964 0.961708 O\n0.224065 0.744064 0.958621 O\n0.724065 0.255936 0.541379 O\n0.775935 0.255936 0.041379 O\n0.275935 0.744064 0.458621 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Nb",
"In",
"O"
],
"chemical_system": "In-Nb-O-Sr",
"density": 5.709132391145358,
"density_atomic": 0.07178291067764281,
"volume": 278.617846660112,
"volume_molar": 8.389379454176451,
"formula_full": "Sr4 Nb2 In2 O12",
"formula_reduced": "Sr2NbInO6",
"formula_anonymous": "ABC2D6",
"energy": -151.51121835,
"energy_per_atom": -7.575560917500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.26721835,
"band_gap": 3.2116,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.076000Z",
"spacegroup": 14
}
]
}