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{
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{
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{
"id": "mp-1218603",
"created_at": "2022-09-04T14:40:40.553765Z",
"structure_string": "Sr3 Ti1 Ga10 O20\n1.0\n5.912598 7.857277 0.000000\n-5.912598 7.857277 0.000000\n0.000000 1.651610 4.882295\nSr Ti Ga O\n3 1 10 20\ndirect\n0.277580 0.277580 0.713294 Sr\n0.722420 0.722420 0.286706 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Ti\n0.007299 0.278108 0.345793 Ga\n0.278108 0.007299 0.345793 Ga\n0.992701 0.721892 0.654207 Ga\n0.721892 0.992701 0.654207 Ga\n0.635035 0.364965 0.500000 Ga\n0.364965 0.635035 0.500000 Ga\n0.856628 0.423029 0.834130 Ga\n0.423029 0.856628 0.834130 Ga\n0.143372 0.576971 0.165870 Ga\n0.576971 0.143372 0.165870 Ga\n0.906538 0.906538 0.496196 O\n0.093462 0.093462 0.503804 O\n0.307530 0.542900 0.892943 O\n0.542900 0.307530 0.892943 O\n0.692470 0.457100 0.107057 O\n0.457100 0.692470 0.107057 O\n0.828160 0.333587 0.574961 O\n0.333587 0.828160 0.574961 O\n0.171840 0.666413 0.425039 O\n0.666413 0.171840 0.425039 O\n0.605378 0.875382 0.651024 O\n0.875382 0.605378 0.651024 O\n0.394622 0.124618 0.348976 O\n0.124618 0.394622 0.348976 O\n0.566639 0.566639 0.611102 O\n0.433361 0.433361 0.388898 O\n0.002014 0.280674 0.985417 O\n0.280674 0.002014 0.985417 O\n0.997986 0.719326 0.014583 O\n0.719326 0.997986 0.014583 O\n",
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"formula_full": "Sr3 Ti1 Ga10 O20",
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"spacegroup": 12
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{
"id": "mp-1218471",
"created_at": "2022-09-04T14:44:56.427666Z",
"structure_string": "Sr3 Ti1 Ru1 O7\n1.0\n3.947447 0.000000 0.000000\n0.000000 3.947447 0.000000\n1.973723 1.973723 10.308464\nSr Ti Ru O\n3 1 1 7\ndirect\n0.498339 0.498339 0.003322 Sr\n0.316139 0.316139 0.367721 Sr\n0.685434 0.685434 0.629132 Sr\n0.901846 0.901846 0.196309 Ti\n0.097341 0.097341 0.805317 Ru\n0.196965 0.196965 0.606070 O\n0.806665 0.806665 0.386670 O\n0.998220 0.998220 0.003559 O\n0.596273 0.096273 0.807454 O\n0.096273 0.596273 0.807454 O\n0.403252 0.903252 0.193496 O\n0.903252 0.403252 0.193496 O\n",
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"volume": 160.62996843072264,
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"formula_full": "Sr3 Ti1 Ru1 O7",
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"formula_anonymous": "ABC3D7",
"energy": -91.93984073,
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{
"id": "mp-1218519",
"created_at": "2022-09-04T14:42:53.605321Z",
"structure_string": "Sr3 Ti2 Mn2 Bi1 O12\n1.0\n9.159973 -2.776263 0.000000\n9.159973 2.776263 0.000000\n8.318526 0.000000 4.734436\nSr Ti Mn Bi O\n3 2 2 1 12\ndirect\n0.748737 0.748737 0.748737 Sr\n0.500000 0.500000 0.500000 Sr\n0.251263 0.251263 0.251263 Sr\n0.124585 0.124585 0.124585 Ti\n0.875415 0.875415 0.875415 Ti\n0.625296 0.625296 0.625296 Mn\n0.374704 0.374704 0.374704 Mn\n0.000000 0.000000 0.000000 Bi\n0.246429 0.752876 0.246429 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.753571 0.247124 0.753571 O\n0.500000 0.500000 0.000000 O\n0.753571 0.753571 0.247124 O\n0.246429 0.246429 0.752876 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.247124 0.753571 0.753571 O\n0.752876 0.246429 0.246429 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 20,
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"formula_full": "Sr3 Ti2 Mn2 Bi1 O12",
"formula_reduced": "Sr3Ti2Mn2BiO12",
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"spacegroup": 166
},
{
"id": "mp-3349",
"created_at": "2022-09-04T14:40:31.477303Z",
"structure_string": "Sr3 Ti2 O7\n1.0\n-1.970454 1.970454 10.255943\n1.970454 -1.970454 10.255943\n1.970454 1.970454 -10.255943\nSr Ti O\n3 2 7\ndirect\n0.315737 0.315737 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.684263 0.684263 0.000000 Sr\n0.097768 0.097768 0.000000 Ti\n0.902232 0.902232 0.000000 Ti\n0.403661 0.903661 0.500000 O\n0.806192 0.806192 0.000000 O\n0.000000 0.000000 0.000000 O\n0.096339 0.596339 0.500000 O\n0.596339 0.096339 0.500000 O\n0.903661 0.403661 0.500000 O\n0.193808 0.193808 0.000000 O\n",
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"elements": [
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"density_atomic": 0.07533782096083515,
"volume": 159.28254689285848,
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"formula_full": "Sr3 Ti2 O7",
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"updated_at": "2021-11-28T01:35:03.454000Z",
"spacegroup": 139
},
{
"id": "mp-1208750",
"created_at": "2022-09-04T14:41:55.818473Z",
"structure_string": "Sr3 Ti3 Ga8 O20\n1.0\n5.906650 7.898068 0.000000\n-5.906650 7.898068 0.000000\n0.000000 1.655418 4.900673\nSr Ti Ga O\n3 3 8 20\ndirect\n0.225228 0.225228 0.284868 Sr\n0.774772 0.774772 0.715132 Sr\n0.500000 0.500000 0.000000 Sr\n0.126777 0.873223 0.500000 Ti\n0.873223 0.126777 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.358597 0.923451 0.832404 Ga\n0.641403 0.076549 0.167596 Ga\n0.076549 0.641403 0.167596 Ga\n0.923451 0.358597 0.832404 Ga\n0.491948 0.221588 0.653508 Ga\n0.508052 0.778412 0.346492 Ga\n0.778412 0.508052 0.346492 Ga\n0.221588 0.491948 0.653508 Ga\n0.502706 0.780777 0.987229 O\n0.497294 0.219223 0.012771 O\n0.219223 0.497294 0.012771 O\n0.780777 0.502706 0.987229 O\n0.375281 0.105595 0.650153 O\n0.624719 0.894405 0.349847 O\n0.894405 0.624719 0.349847 O\n0.105595 0.375281 0.650153 O\n0.069946 0.069946 0.600260 O\n0.930054 0.930054 0.399740 O\n0.671057 0.165708 0.425200 O\n0.328943 0.834292 0.574800 O\n0.834292 0.328943 0.574800 O\n0.165708 0.671057 0.425200 O\n0.195233 0.956701 0.107683 O\n0.804767 0.043299 0.892317 O\n0.043299 0.804767 0.892317 O\n0.956701 0.195233 0.107683 O\n0.406288 0.406288 0.495455 O\n0.593712 0.593712 0.504545 O\n",
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"formula_full": "Sr3 Ti3 Ga8 O20",
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{
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"created_at": "2022-09-04T14:41:06.533089Z",
"structure_string": "Sr3 Tl1 Fe2 O8\n1.0\n3.882722 0.000000 0.000000\n0.000000 3.897382 0.000000\n0.000000 0.000000 12.687257\nSr Tl Fe O\n3 1 2 8\ndirect\n0.500000 0.499154 0.801613 Sr\n0.500000 0.499154 0.198387 Sr\n0.500000 0.500430 0.500000 Sr\n0.000000 0.938096 0.000000 Tl\n0.000000 0.000308 0.655101 Fe\n0.000000 0.000308 0.344899 Fe\n0.500000 0.998233 0.661601 O\n0.000000 0.500563 0.662010 O\n0.500000 0.998233 0.338399 O\n0.000000 0.500563 0.337990 O\n0.000000 0.000795 0.500000 O\n0.000000 0.018954 0.833250 O\n0.000000 0.018954 0.166750 O\n0.500000 0.600256 0.000000 O\n",
"nsites": 14,
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],
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"formula_full": "Sr3 Tl1 Fe2 O8",
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},
{
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"structure_string": "Sr3 U1\n1.0\n0.000000 4.714862 4.714862\n4.714862 0.000000 4.714862\n4.714862 4.714862 0.000000\nSr U\n3 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 U\n",
"nsites": 4,
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{
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"structure_string": "Sr3 U1\n1.0\n5.619066 0.000000 0.000000\n0.000000 5.619066 0.000000\n0.000000 0.000000 5.619066\nSr U\n3 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 U\n",
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{
"id": "mp-1218901",
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"structure_string": "Sr3 U6 O28\n1.0\n6.926091 0.000000 0.000000\n-3.429765 9.160686 0.000000\n-3.432510 -1.371755 9.083576\nSr U O\n3 6 28\ndirect\n0.968975 0.912202 0.053700 Sr\n0.022643 0.458346 0.600882 Sr\n0.333977 0.268189 0.406396 Sr\n0.305830 0.856074 0.481786 U\n0.306825 0.341518 0.996515 U\n0.660944 0.170713 0.807122 U\n0.661024 0.666863 0.311680 U\n0.016032 0.034278 0.660837 U\n0.015393 0.519739 0.174719 U\n0.265938 0.985930 0.336965 O\n0.289647 0.481041 0.866523 O\n0.671743 0.299099 0.658941 O\n0.663465 0.783820 0.160799 O\n0.062463 0.197486 0.551076 O\n0.016217 0.662108 0.046882 O\n0.325206 0.028954 0.641207 O\n0.325226 0.497941 0.172255 O\n0.413039 0.726630 0.361329 O\n0.413682 0.220709 0.867344 O\n0.907448 0.854842 0.483770 O\n0.907259 0.342265 0.995850 O\n0.659935 0.989153 0.602433 O\n0.660048 0.462959 0.128432 O\n0.996165 0.682096 0.324881 O\n0.996901 0.187187 0.820440 O\n0.715084 0.077796 0.217306 O\n0.435255 0.482715 0.622164 O\n0.920500 0.097026 0.233372 O\n0.800112 0.597147 0.737652 O\n0.692199 0.158489 0.307559 O\n0.605430 0.583585 0.726163 O\n0.287234 0.723916 0.619258 O\n0.269190 0.194818 0.124764 O\n0.665034 0.018421 0.922026 O\n0.674699 0.518036 0.438840 O\n0.013423 0.906569 0.803286 O\n0.056015 0.408890 0.337399 O\n",
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"formula_full": "Sr3 U6 O28",
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"total_magnetization": 0.0006308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.057000Z",
"spacegroup": 1
},
{
"id": "mp-22391",
"created_at": "2022-09-04T14:42:07.358961Z",
"structure_string": "Sr3 V2 O7\n1.0\n3.910366 0.000000 -0.727939\n-0.135510 3.908018 -0.727939\n-0.096737 -0.100149 10.347238\nSr V O\n3 2 7\ndirect\n0.680469 0.680470 0.360938 Sr\n0.319530 0.319530 0.639062 Sr\n0.499999 0.500001 0.000000 Sr\n0.902190 0.902193 0.804383 V\n0.097809 0.097808 0.195617 V\n0.904299 0.404300 0.808599 O\n0.404300 0.904298 0.808598 O\n0.095700 0.595700 0.191401 O\n0.595701 0.095702 0.191401 O\n0.807320 0.807320 0.614642 O\n0.000000 0.000000 0.000000 O\n0.192679 0.192680 0.385357 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"V",
"O"
],
"chemical_system": "O-Sr-V",
"density": 5.024582338127886,
"density_atomic": 0.07616432841851216,
"volume": 157.55407090392376,
"volume_molar": 7.906773269120411,
"formula_full": "Sr3 V2 O7",
"formula_reduced": "Sr3V2O7",
"formula_anonymous": "A2B3C7",
"energy": -93.48719189,
"energy_per_atom": -7.790599324166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.27819189,
"band_gap": 0.6379000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0023775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.030000Z",
"spacegroup": 139
}
]
}