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{
"id": "mp-1519508",
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{
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"formula_full": "Sr2 Dy1 Cr1 O6",
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"spacegroup": 225
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{
"id": "mp-17687",
"created_at": "2022-09-04T14:42:08.570821Z",
"structure_string": "Sr4 Dy8 Cu4 O20\n1.0\n5.642973 0.000000 0.000000\n0.000000 7.181303 0.000000\n0.000000 0.000000 12.088958\nSr Dy Cu O\n4 8 4 20\ndirect\n0.750000 0.082079 0.086568 Sr\n0.750000 0.417921 0.586568 Sr\n0.250000 0.582079 0.413432 Sr\n0.250000 0.917921 0.913432 Sr\n0.250000 0.394416 0.073234 Dy\n0.750000 0.613007 0.213600 Dy\n0.750000 0.886993 0.713600 Dy\n0.250000 0.113007 0.286400 Dy\n0.750000 0.605584 0.926766 Dy\n0.750000 0.894416 0.426766 Dy\n0.250000 0.105584 0.573234 Dy\n0.250000 0.386993 0.786400 Dy\n0.250000 0.778869 0.163256 Cu\n0.750000 0.221131 0.836744 Cu\n0.750000 0.278869 0.336744 Cu\n0.250000 0.721131 0.663256 Cu\n0.250000 0.425538 0.594194 O\n0.750000 0.574462 0.405806 O\n0.750000 0.925538 0.905806 O\n0.250000 0.074462 0.094194 O\n0.006135 0.848496 0.276443 O\n0.506135 0.151504 0.723557 O\n0.993865 0.348496 0.223557 O\n0.493865 0.651504 0.776443 O\n0.993865 0.151504 0.723557 O\n0.493865 0.848496 0.276443 O\n0.006135 0.651504 0.776443 O\n0.506135 0.348496 0.223557 O\n0.492333 0.664084 0.067030 O\n0.992333 0.335916 0.932970 O\n0.507667 0.164084 0.432970 O\n0.007667 0.835916 0.567030 O\n0.992333 0.164084 0.432970 O\n0.492333 0.835916 0.567030 O\n0.007667 0.664084 0.067030 O\n0.507667 0.335916 0.932970 O\n",
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"elements": [
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"formula_full": "Sr4 Dy8 Cu4 O20",
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{
"id": "mp-1522927",
"created_at": "2022-09-04T14:46:19.788086Z",
"structure_string": "Sr1 Dy1 Fe4 O12\n1.0\n3.802966 -3.792821 0.000000\n3.802966 3.792821 0.000000\n0.000000 0.000000 7.644452\nSr Dy Fe O\n1 1 4 12\ndirect\n-0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Dy\n0.000000 0.500000 0.250762 Fe\n0.000000 0.500000 0.749238 Fe\n0.500000 0.000000 0.749238 Fe\n0.500000 0.000000 0.250762 Fe\n0.243775 0.243775 0.761963 O\n0.243775 0.243775 0.238037 O\n0.756225 0.756225 0.761963 O\n0.756225 0.756225 0.238037 O\n0.727515 0.272485 0.232890 O\n0.727515 0.272485 0.767110 O\n0.272485 0.727515 0.232890 O\n0.272485 0.727515 0.767110 O\n0.000000 0.500000 0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"elements": [
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"density": 5.011079760251917,
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"volume": 220.5266820349844,
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"formula_full": "Sr1 Dy1 Fe4 O12",
"formula_reduced": "SrDy(FeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -129.26677123000002,
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"updated_at": "2021-11-28T01:37:22.625000Z",
"spacegroup": 65
},
{
"id": "mp-1518012",
"created_at": "2022-09-04T14:42:53.858596Z",
"structure_string": "Sr2 Dy1 Fe1 O6\n1.0\n0.000000 -4.065842 -4.065842\n4.065842 -0.000000 -4.065842\n4.065842 -4.065842 -0.000000\nSr Dy Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.731351 0.268649 0.268649 O\n0.268649 0.731351 0.731351 O\n0.731351 0.268649 0.731351 O\n0.268649 0.731351 0.268649 O\n0.731351 0.731351 0.268649 O\n0.268649 0.268649 0.731351 O\n",
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"volume": 134.42544692752585,
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"formula_full": "Sr2 Dy1 Fe1 O6",
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"spacegroup": 225
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{
"id": "mp-1218289",
"created_at": "2022-09-04T14:43:52.422627Z",
"structure_string": "Sr1 Dy2 Fe2 O7\n1.0\n-1.899408 1.899408 10.086701\n1.899408 -1.899408 10.086701\n1.899408 1.899408 -10.086701\nSr Dy Fe O\n1 2 2 7\ndirect\n0.688205 0.688205 0.000000 Sr\n0.321678 0.321678 0.000000 Dy\n0.509364 0.509364 0.000000 Dy\n0.901277 0.901277 0.000000 Fe\n0.100723 0.100723 0.000000 Fe\n0.803443 0.803443 0.000000 O\n0.206987 0.206987 0.000000 O\n0.896992 0.396992 0.500000 O\n0.396992 0.896992 0.500000 O\n0.088677 0.588677 0.500000 O\n0.588677 0.088677 0.500000 O\n0.996985 0.996985 0.000000 O\n",
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"formula_full": "Sr1 Dy2 Fe2 O7",
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"updated_at": "2021-11-28T01:36:21.352000Z",
"spacegroup": 107
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{
"id": "mp-1519151",
"created_at": "2022-09-04T14:45:38.158758Z",
"structure_string": "Sr2 Dy1 Mn1 O6\n1.0\n0.000000 -4.106454 -4.106454\n4.106454 -0.000000 -4.106454\n4.106454 -4.106454 0.000000\nSr Dy Mn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.732562 0.267438 0.267438 O\n0.267438 0.732562 0.732562 O\n0.732562 0.267438 0.732562 O\n0.267438 0.732562 0.267438 O\n0.732562 0.732562 0.267438 O\n0.267438 0.267438 0.732562 O\n",
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"density": 5.859193534247335,
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{
"id": "mp-1519263",
"created_at": "2022-09-04T14:41:55.950613Z",
"structure_string": "Sr1 Dy1 Mn4 O12\n1.0\n5.345685 0.000000 0.000000\n0.000000 5.345685 -0.000000\n0.000000 -0.000000 7.563645\nSr Dy Mn O\n1 1 4 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Dy\n0.000000 0.500000 0.748692 Mn\n0.000000 0.500000 0.251308 Mn\n0.500000 -0.000000 0.748692 Mn\n0.500000 0.000000 0.251308 Mn\n0.259402 0.259402 0.768806 O\n0.259402 0.259402 0.231194 O\n0.740598 0.740598 0.768806 O\n0.740598 0.740598 0.231194 O\n0.740598 0.259402 0.768806 O\n0.740598 0.259402 0.231194 O\n0.259402 0.740598 0.768806 O\n0.259402 0.740598 0.231194 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
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"elements": [
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"formula_full": "Sr1 Dy1 Mn4 O12",
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"energy": -136.67752242,
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"updated_at": "2021-11-28T01:35:32.401000Z",
"spacegroup": 123
},
{
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"created_at": "2022-09-04T14:41:50.982384Z",
"structure_string": "Sr3 Dy1 Mn2 O8\n1.0\n2.749314 -6.126725 0.000000\n2.749314 6.126725 0.000000\n0.000000 0.000000 5.525778\nSr Dy Mn O\n3 1 2 8\ndirect\n0.644745 0.355255 0.000000 Sr\n0.356444 0.643556 0.000000 Sr\n0.854236 0.145764 0.500000 Sr\n0.133690 0.866310 0.500000 Dy\n0.500069 0.499931 0.500000 Mn\n0.000323 0.999677 0.000000 Mn\n0.250108 0.237496 0.261191 O\n0.762504 0.749892 0.738809 O\n0.762504 0.749892 0.261191 O\n0.250108 0.237496 0.738809 O\n0.842882 0.157118 0.000000 O\n0.322104 0.677896 0.500000 O\n0.659289 0.340711 0.500000 O\n0.160995 0.839005 0.000000 O\n",
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"elements": [
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"density": 5.916133222651695,
"density_atomic": 0.07520589362972663,
"volume": 186.1556232404932,
"volume_molar": 8.007538331569839,
"formula_full": "Sr3 Dy1 Mn2 O8",
"formula_reduced": "Sr3DyMn2O8",
"formula_anonymous": "AB2C3D8",
"energy": -107.73984347,
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"spacegroup": 38
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{
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"created_at": "2022-09-04T14:41:14.014132Z",
"structure_string": "Sr4 Dy2 Mo2 O12\n1.0\n5.840154 0.000000 0.000000\n0.000000 5.885288 0.000000\n-5.761807 0.000000 8.358276\nSr Dy Mo O\n4 2 2 12\ndirect\n0.244677 0.465359 0.748004 Sr\n0.244677 0.034641 0.248004 Sr\n0.755323 0.534641 0.251996 Sr\n0.755323 0.965359 0.751996 Sr\n0.500000 0.500000 0.500000 Dy\n0.500000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.763357 0.189588 0.535394 O\n0.763357 0.310412 0.035394 O\n0.236643 0.810412 0.464606 O\n0.236643 0.689588 0.964606 O\n0.153840 0.218403 0.959641 O\n0.153840 0.281597 0.459641 O\n0.846160 0.781597 0.040359 O\n0.846160 0.718403 0.540359 O\n0.311939 0.016955 0.736942 O\n0.311939 0.483045 0.236942 O\n0.688061 0.983045 0.263058 O\n0.688061 0.516955 0.763058 O\n",
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"formula_full": "Sr4 Dy2 Mo2 O12",
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{
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"created_at": "2022-09-04T14:44:29.910694Z",
"structure_string": "Sr2 Dy1 Nb1 O6\n1.0\n-0.000000 -4.222977 -4.222977\n4.222977 -0.000000 -4.222977\n4.222977 -4.222977 0.000000\nSr Dy Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Nb\n0.737702 0.262298 0.262298 O\n0.262298 0.737702 0.737702 O\n0.737702 0.262298 0.737702 O\n0.262298 0.737702 0.262298 O\n0.737702 0.737702 0.262298 O\n0.262298 0.262298 0.737702 O\n",
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"elements": [
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"formula_full": "Sr2 Dy1 Nb1 O6",
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"formation_energy": null,
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"energy_uncorrected": -77.74429368,
"band_gap": 2.8969000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.523000Z",
"spacegroup": 225
},
{
"id": "mp-1517354",
"created_at": "2022-09-04T14:46:30.400977Z",
"structure_string": "Sr8 Dy4 Nb4 O24\n1.0\n8.379340 0.000000 0.000000\n0.000000 8.379340 0.000000\n0.000000 0.000000 8.379340\nSr Dy Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Dy\n0.750000 0.250000 0.250000 Dy\n0.250000 0.750000 0.250000 Dy\n0.250000 0.250000 0.750000 Dy\n0.250000 0.250000 0.250000 Nb\n0.250000 0.750000 0.750000 Nb\n0.750000 0.250000 0.750000 Nb\n0.750000 0.750000 0.250000 Nb\n0.217525 0.289565 0.486451 O\n0.217525 0.710435 0.513549 O\n0.782475 0.289565 0.513549 O\n0.782475 0.710435 0.486451 O\n0.289565 0.486451 0.217525 O\n0.710435 0.513549 0.217525 O\n0.289565 0.513549 0.782475 O\n0.710435 0.486451 0.782475 O\n0.486451 0.217525 0.289565 O\n0.513549 0.217525 0.710435 O\n0.513549 0.782475 0.289565 O\n0.486451 0.782475 0.710435 O\n0.282475 0.210435 0.013549 O\n0.282475 0.789565 0.986451 O\n0.717525 0.210435 0.986451 O\n0.717525 0.789565 0.013549 O\n0.210435 0.013549 0.282475 O\n0.789565 0.986451 0.282475 O\n0.210435 0.986451 0.717525 O\n0.789565 0.013549 0.717525 O\n0.013549 0.282475 0.210435 O\n0.986451 0.282475 0.789565 O\n0.986451 0.717525 0.210435 O\n0.013549 0.717525 0.789565 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Dy",
"Nb",
"O"
],
"chemical_system": "Dy-Nb-O-Sr",
"density": 5.94560133215346,
"density_atomic": 0.06798773190709115,
"volume": 588.3414386386963,
"volume_molar": 8.85768739605783,
"formula_full": "Sr8 Dy4 Nb4 O24",
"formula_reduced": "Sr2DyNbO6",
"formula_anonymous": "ABC2D6",
"energy": -329.30659412,
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"energy_above_hull": null,
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:29.309000Z",
"spacegroup": 201
}
]
}