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"results": [
{
"id": "mp-1218574",
"created_at": "2022-09-04T14:41:16.313003Z",
"structure_string": "Sr4 Hf3 Ti1 O12\n1.0\n5.732406 -0.000856 -0.001026\n-0.001369 8.233356 0.002648\n-0.001047 0.001925 5.737582\nSr Hf Ti O\n4 3 1 12\ndirect\n0.493513 0.243024 0.504075 Sr\n0.992146 0.243087 0.996843 Sr\n0.506487 0.756976 0.495925 Sr\n0.007854 0.756913 0.003157 Sr\n0.000000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.500000 0.000000 0.000000 Ti\n0.720155 0.013634 0.267548 O\n0.193433 0.489660 0.193167 O\n0.306974 0.512328 0.693544 O\n0.767717 0.990178 0.779840 O\n0.279845 0.986366 0.732452 O\n0.806567 0.510340 0.806833 O\n0.693026 0.487672 0.306456 O\n0.232283 0.009822 0.220160 O\n0.004162 0.249273 0.527057 O\n0.498503 0.243529 0.975802 O\n0.995838 0.750727 0.472943 O\n0.501497 0.756471 0.024198 O\n",
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"formula_full": "Sr4 Hf3 Ti1 O12",
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"updated_at": "2021-11-28T01:35:28.041000Z",
"spacegroup": 2
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{
"id": "mp-1518433",
"created_at": "2022-09-04T14:45:27.937264Z",
"structure_string": "Sr2 Hf1 V1 O6\n1.0\n0.000000 -4.018772 -4.018772\n4.018772 0.000000 -4.018772\n4.018772 -4.018772 0.000000\nSr Hf V 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 Hf\n0.500000 0.500000 0.500000 V\n0.743007 0.256993 0.256993 O\n0.256993 0.743007 0.743007 O\n0.743007 0.256993 0.743007 O\n0.256993 0.743007 0.256993 O\n0.743007 0.743007 0.256993 O\n0.256993 0.256993 0.743007 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"V",
"O"
],
"chemical_system": "Hf-O-Sr-V",
"density": 6.404551855976004,
"density_atomic": 0.07703532180660155,
"volume": 129.8105825416705,
"volume_molar": 7.817376002035383,
"formula_full": "Sr2 Hf1 V1 O6",
"formula_reduced": "Sr2HfVO6",
"formula_anonymous": "ABC2D6",
"energy": -85.18496036,
"energy_per_atom": -8.518496036,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.203000Z",
"spacegroup": 225
},
{
"id": "mp-1523371",
"created_at": "2022-09-04T14:41:49.841828Z",
"structure_string": "Sr2 Hf1 W1 O6\n1.0\n-0.000000 -4.117338 -4.117338\n4.117338 -0.000000 -4.117338\n4.117338 -4.117338 0.000000\nSr Hf W 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 Hf\n0.500000 0.500000 0.500000 W\n0.749471 0.250529 0.250529 O\n0.250529 0.749471 0.749471 O\n0.749471 0.250529 0.749471 O\n0.250529 0.749471 0.250529 O\n0.749471 0.749471 0.250529 O\n0.250529 0.250529 0.749471 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Hf",
"W",
"O"
],
"chemical_system": "Hf-O-Sr-W",
"density": 7.536360722474254,
"density_atomic": 0.07163420456728663,
"volume": 139.59811601742453,
"volume_molar": 8.406795044877413,
"formula_full": "Sr2 Hf1 W1 O6",
"formula_reduced": "Sr2HfWO6",
"formula_anonymous": "ABC2D6",
"energy": -87.16458683,
"energy_per_atom": -8.716458683,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -78.60458683,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.322000Z",
"spacegroup": 225
},
{
"id": "mp-1519753",
"created_at": "2022-09-04T14:44:00.517444Z",
"structure_string": "Sr2 Hf1 Zr1 O6\n1.0\n0.000000 -4.169807 -4.169807\n4.169807 0.000000 -4.169807\n4.169807 -4.169807 0.000000\nSr Hf Zr 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 Hf\n0.500000 0.500000 0.500000 Zr\n0.751916 0.248084 0.248084 O\n0.248084 0.751916 0.751916 O\n0.751916 0.248084 0.751916 O\n0.248084 0.751916 0.248084 O\n0.751916 0.751916 0.248084 O\n0.248084 0.248084 0.751916 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Hf",
"Zr",
"O"
],
"chemical_system": "Hf-O-Sr-Zr",
"density": 6.194819915218794,
"density_atomic": 0.06896395219449146,
"volume": 145.00329058575556,
"volume_molar": 8.732302265706027,
"formula_full": "Sr2 Hf1 Zr1 O6",
"formula_reduced": "Sr2HfZrO6",
"formula_anonymous": "ABC2D6",
"energy": -88.50695345,
"energy_per_atom": -8.850695345,
"energy_above_hull": null,
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"energy_uncorrected": -84.38495345,
"band_gap": 3.4242,
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"updated_at": "2021-11-28T01:36:10.028000Z",
"spacegroup": 225
},
{
"id": "mp-1190152",
"created_at": "2022-09-04T14:44:07.758303Z",
"structure_string": "Sr2 Hg2 As4 O14\n1.0\n5.928150 0.000000 0.000000\n-1.127867 7.335672 0.000000\n-0.009790 -1.578847 7.517457\nSr Hg As O\n2 2 4 14\ndirect\n0.689055 0.273138 0.937080 Sr\n0.310945 0.726862 0.062920 Sr\n0.311331 0.826985 0.595159 Hg\n0.688669 0.173015 0.404841 Hg\n0.814877 0.775317 0.817044 As\n0.185123 0.224683 0.182956 As\n0.789636 0.667568 0.380510 As\n0.210364 0.332432 0.619490 As\n0.940075 0.224604 0.650349 O\n0.059925 0.775396 0.349651 O\n0.763660 0.630786 0.962020 O\n0.236340 0.369214 0.037980 O\n0.786381 0.621096 0.601254 O\n0.213619 0.378904 0.398746 O\n0.608292 0.915622 0.825096 O\n0.391708 0.084378 0.174904 O\n0.583363 0.807083 0.365883 O\n0.416637 0.192917 0.634117 O\n0.282070 0.551471 0.739516 O\n0.717930 0.448529 0.260484 O\n0.089307 0.892872 0.841228 O\n0.910693 0.107128 0.158772 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Hg",
"As",
"O"
],
"chemical_system": "As-Hg-O-Sr",
"density": 5.587923236858271,
"density_atomic": 0.0672965250915299,
"volume": 326.9113816809684,
"volume_molar": 8.948665256949443,
"formula_full": "Sr2 Hg2 As4 O14",
"formula_reduced": "SrHgAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -134.27727686,
"energy_per_atom": -6.103512584545455,
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"updated_at": "2021-11-28T01:36:29.126000Z",
"spacegroup": 2
},
{
"id": "mp-554351",
"created_at": "2022-09-04T14:46:55.352459Z",
"structure_string": "Sr4 Hg8 Cl8 O8\n1.0\n7.164061 0.000000 0.000000\n0.000000 8.454036 0.000000\n0.000000 6.261600 9.984306\nSr Hg Cl O\n4 8 8 8\ndirect\n0.376352 0.651498 0.624586 Sr\n0.623648 0.348502 0.375414 Sr\n0.123648 0.651498 0.124586 Sr\n0.876352 0.348502 0.875414 Sr\n0.669779 0.895366 0.132178 Hg\n0.936660 0.735001 0.393392 Hg\n0.436660 0.264999 0.106608 Hg\n0.830221 0.895366 0.632178 Hg\n0.330221 0.104634 0.867822 Hg\n0.169779 0.104634 0.367822 Hg\n0.063340 0.264999 0.606608 Hg\n0.563340 0.735001 0.893392 Hg\n0.600040 0.954550 0.387517 Cl\n0.180992 0.587843 0.873132 Cl\n0.399960 0.045450 0.612483 Cl\n0.100040 0.045450 0.112483 Cl\n0.899960 0.954550 0.887517 Cl\n0.680992 0.412157 0.626868 Cl\n0.819008 0.412157 0.126868 Cl\n0.319008 0.587843 0.373132 Cl\n0.318070 0.349097 0.229816 O\n0.078599 0.826552 0.503112 O\n0.181930 0.349097 0.729816 O\n0.921401 0.173448 0.496888 O\n0.818070 0.650903 0.270184 O\n0.421401 0.826552 0.003112 O\n0.681930 0.650903 0.770184 O\n0.578599 0.173448 0.996888 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O-Sr",
"density": 6.499394975827859,
"density_atomic": 0.04630381566781061,
"volume": 604.7017852886146,
"volume_molar": 13.005711674397622,
"formula_full": "Sr4 Hg8 Cl8 O8",
"formula_reduced": "SrHg2(ClO)2",
"formula_anonymous": "AB2C2D2",
"energy": -109.63685249,
"energy_per_atom": -3.915601874642857,
"energy_above_hull": null,
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"energy_uncorrected": -99.22885249,
"band_gap": 1.6593999999999998,
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"updated_at": "2021-11-28T01:37:51.935000Z",
"spacegroup": 14
},
{
"id": "mp-1197293",
"created_at": "2022-09-04T14:45:55.122367Z",
"structure_string": "Sr4 Hg4 I16 O32\n1.0\n11.575392 0.000000 0.000000\n0.000000 6.939490 0.000000\n0.000000 0.000000 14.985134\nSr Hg I O\n4 4 16 32\ndirect\n0.761682 0.250000 0.066076 Sr\n0.738318 0.250000 0.566076 Sr\n0.238318 0.750000 0.933924 Sr\n0.261682 0.750000 0.433924 Sr\n0.177926 0.250000 0.318326 Hg\n0.322074 0.250000 0.818326 Hg\n0.822074 0.750000 0.681674 Hg\n0.677926 0.750000 0.181674 Hg\n0.476645 0.250000 0.014004 I\n0.023355 0.250000 0.514004 I\n0.523355 0.750000 0.985996 I\n0.976645 0.750000 0.485996 I\n0.392848 0.250000 0.502240 I\n0.107152 0.250000 0.002240 I\n0.607152 0.750000 0.497760 I\n0.892848 0.750000 0.997760 I\n0.952071 0.550729 0.256301 I\n0.547929 0.949271 0.756301 I\n0.047929 0.050729 0.743699 I\n0.452071 0.449271 0.243699 I\n0.047929 0.449271 0.743699 I\n0.452071 0.050729 0.243699 I\n0.952071 0.949271 0.256301 I\n0.547929 0.550729 0.756301 I\n0.978890 0.250000 0.073104 O\n0.521110 0.250000 0.573104 O\n0.021110 0.750000 0.926896 O\n0.478890 0.750000 0.426896 O\n0.812620 0.511779 0.177706 O\n0.687380 0.988221 0.677706 O\n0.187380 0.011779 0.822294 O\n0.312620 0.488221 0.322294 O\n0.187380 0.488221 0.822294 O\n0.312620 0.011779 0.322294 O\n0.812620 0.988221 0.177706 O\n0.687380 0.511779 0.677706 O\n0.686805 0.956995 0.454580 O\n0.813195 0.543005 0.954581 O\n0.313195 0.456995 0.545419 O\n0.186805 0.043005 0.045420 O\n0.313195 0.043005 0.545419 O\n0.186805 0.456995 0.045420 O\n0.686805 0.543005 0.454580 O\n0.813195 0.956995 0.954581 O\n0.586198 0.946258 0.066012 O\n0.913802 0.553742 0.566012 O\n0.413802 0.446258 0.933988 O\n0.086198 0.053742 0.433988 O\n0.413802 0.053742 0.933988 O\n0.086198 0.446258 0.433988 O\n0.586198 0.553742 0.066012 O\n0.913802 0.946258 0.566012 O\n0.073855 0.750000 0.322781 O\n0.426145 0.750000 0.822781 O\n0.926145 0.250000 0.677219 O\n0.573855 0.250000 0.177219 O\n",
"nsites": 56,
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"elements": [
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"Hg",
"I",
"O"
],
"chemical_system": "Hg-I-O-Sr",
"density": 5.097696840642573,
"density_atomic": 0.04652261676713264,
"volume": 1203.7156095562311,
"volume_molar": 12.944544349565758,
"formula_full": "Sr4 Hg4 I16 O32",
"formula_reduced": "SrHg(IO2)4",
"formula_anonymous": "ABC4D8",
"energy": -240.49748518,
"energy_per_atom": -4.294597949642857,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.263000Z",
"spacegroup": 62
},
{
"id": "mp-1208627",
"created_at": "2022-09-04T14:41:06.303115Z",
"structure_string": "Sr1 Ho2 Al2 O7\n1.0\n-1.861640 1.861640 9.765323\n1.861640 -1.861640 9.765323\n1.861640 1.861640 -9.765323\nSr Ho Al O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.317803 0.317803 0.000000 Ho\n0.682197 0.682197 0.000000 Ho\n0.097541 0.097541 0.000000 Al\n0.902459 0.902459 0.000000 Al\n0.606803 0.106803 0.500000 O\n0.393197 0.893197 0.500000 O\n0.106803 0.606803 0.500000 O\n0.893197 0.393197 0.500000 O\n0.000000 0.000000 0.000000 O\n0.205573 0.205573 0.000000 O\n0.794427 0.794427 0.000000 O\n",
"nsites": 12,
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"elements": [
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"Ho",
"Al",
"O"
],
"chemical_system": "Al-Ho-O-Sr",
"density": 7.1566030796826565,
"density_atomic": 0.08864275357492134,
"volume": 135.37485599268456,
"volume_molar": 6.793720317938966,
"formula_full": "Sr1 Ho2 Al2 O7",
"formula_reduced": "SrHo2Al2O7",
"formula_anonymous": "AB2C2D7",
"energy": -96.79740011,
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"energy_uncorrected": -91.98840011,
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"total_magnetization": 4.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.305000Z",
"spacegroup": 139
},
{
"id": "mp-1209645",
"created_at": "2022-09-04T14:47:03.662901Z",
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},
{
"id": "mp-1208845",
"created_at": "2022-09-04T14:40:54.183129Z",
"structure_string": "Sr4 Ho2 Bi2 O12\n1.0\n4.851657 0.000000 -3.403996\n0.000000 6.101610 0.000000\n4.868520 0.000000 6.934171\nSr Ho Bi O\n4 2 2 12\ndirect\n0.012883 0.452175 0.252318 Sr\n0.987117 0.547825 0.747682 Sr\n0.487117 0.952175 0.247682 Sr\n0.512883 0.047825 0.752318 Sr\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.905039 0.037754 0.243715 O\n0.094961 0.962246 0.756285 O\n0.594961 0.537754 0.256285 O\n0.405039 0.462246 0.743715 O\n0.198040 0.712791 0.053705 O\n0.801960 0.287209 0.946295 O\n0.301960 0.212791 0.446295 O\n0.698040 0.787209 0.553705 O\n0.291461 0.199875 0.046535 O\n0.708538 0.800125 0.953465 O\n0.208538 0.699875 0.453465 O\n0.791462 0.300125 0.546535 O\n",
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{
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"created_at": "2022-09-04T14:41:18.232803Z",
"structure_string": "Sr4 Ho8 Cu4 O20\n1.0\n5.620607 0.000000 0.000000\n0.000000 7.149075 0.000000\n0.000000 0.000000 12.044686\nSr Ho Cu O\n4 8 4 20\ndirect\n0.750000 0.079034 0.088219 Sr\n0.750000 0.420966 0.588219 Sr\n0.250000 0.579034 0.411781 Sr\n0.250000 0.920966 0.911781 Sr\n0.250000 0.394777 0.073310 Ho\n0.750000 0.613275 0.213525 Ho\n0.750000 0.886725 0.713525 Ho\n0.250000 0.113275 0.286475 Ho\n0.750000 0.605223 0.926690 Ho\n0.750000 0.894777 0.426690 Ho\n0.250000 0.105223 0.573310 Ho\n0.250000 0.386725 0.786475 Ho\n0.250000 0.779567 0.162616 Cu\n0.750000 0.220433 0.837384 Cu\n0.750000 0.279567 0.337384 Cu\n0.250000 0.720433 0.662616 Cu\n0.250000 0.424247 0.594421 O\n0.750000 0.575753 0.405579 O\n0.750000 0.924247 0.905579 O\n0.250000 0.075753 0.094421 O\n0.004803 0.850327 0.275686 O\n0.504803 0.149673 0.724314 O\n0.995197 0.350327 0.224314 O\n0.495197 0.649673 0.775686 O\n0.995197 0.149673 0.724314 O\n0.495197 0.850327 0.275686 O\n0.004803 0.649673 0.775686 O\n0.504803 0.350327 0.224314 O\n0.493385 0.663389 0.066958 O\n0.993385 0.336611 0.933042 O\n0.506615 0.163389 0.433042 O\n0.006615 0.836611 0.566958 O\n0.993385 0.163389 0.433042 O\n0.493385 0.836611 0.566958 O\n0.006615 0.663389 0.066958 O\n0.506615 0.336611 0.933042 O\n",
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{
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"structure_string": "Sr2 Ho2 Mn4 O12\n1.0\n5.447718 0.000000 0.000000\n0.000000 5.577909 0.000000\n0.000000 0.000000 7.661502\nSr Ho Mn O\n2 2 4 12\ndirect\n0.503558 0.277670 0.500000 Sr\n0.003558 0.722330 0.000000 Sr\n0.983164 0.811578 0.500000 Ho\n0.483164 0.188422 0.000000 Ho\n0.999596 0.256334 0.750931 Mn\n0.499596 0.743666 0.250931 Mn\n0.999596 0.256334 0.249069 Mn\n0.499596 0.743666 0.749069 Mn\n0.225886 0.977881 0.786283 O\n0.303480 0.449365 0.200644 O\n0.803480 0.550635 0.299356 O\n0.725886 0.022119 0.713717 O\n0.803480 0.550635 0.700644 O\n0.725886 0.022119 0.286283 O\n0.225886 0.977881 0.213717 O\n0.303480 0.449365 0.799356 O\n0.057358 0.217932 0.500000 O\n0.397996 0.736389 0.500000 O\n0.897996 0.263611 0.000000 O\n0.557358 0.782068 0.000000 O\n",
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]
}