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{
"id": "mp-3411",
"created_at": "2022-09-04T14:44:20.690609Z",
"structure_string": "Tl2 Mo6 Se6\n1.0\n4.618064 -7.998722 0.000000\n4.618064 7.998722 0.000000\n0.000000 0.000000 4.528686\nTl Mo Se\n2 6 6\ndirect\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.968370 0.819580 0.250000 Mo\n0.819580 0.851210 0.750000 Mo\n0.031630 0.180420 0.750000 Mo\n0.180420 0.148790 0.250000 Mo\n0.851210 0.031630 0.250000 Mo\n0.148790 0.968370 0.750000 Mo\n0.935859 0.642583 0.750000 Se\n0.293276 0.935859 0.250000 Se\n0.706724 0.064141 0.750000 Se\n0.064141 0.357417 0.250000 Se\n0.642583 0.706724 0.250000 Se\n0.357417 0.293276 0.750000 Se\n",
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{
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"structure_string": "Al4 Sb4 O14\n1.0\n0.000000 4.966037 4.966037\n4.966037 0.000000 4.966037\n4.966037 4.966037 0.000000\nAl Sb O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Sb\n0.125000 0.625000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.125000 0.625000 Sb\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.258803 0.258803 0.741197 O\n0.508803 0.508803 0.991197 O\n0.741197 0.258803 0.741197 O\n0.741197 0.258803 0.258803 O\n0.258803 0.741197 0.741197 O\n0.258803 0.741197 0.258803 O\n0.741197 0.741197 0.258803 O\n0.991197 0.508803 0.508803 O\n0.508803 0.991197 0.991197 O\n0.991197 0.991197 0.508803 O\n0.991197 0.508803 0.991197 O\n0.508803 0.991197 0.508803 O\n",
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"formula_full": "Al4 Sb4 O14",
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"updated_at": "2021-11-28T01:36:36.132000Z",
"spacegroup": 227
},
{
"id": "mp-1039025",
"created_at": "2022-09-04T14:42:01.903639Z",
"structure_string": "Mg1 Cd1\n1.0\n0.000000 3.323570 3.323570\n3.323570 0.000000 3.323570\n3.323570 3.323570 0.000000\nMg Cd\n1 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Cd\n",
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"elements": [
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},
{
"id": "mp-1233187",
"created_at": "2022-09-04T14:46:23.351319Z",
"structure_string": "Sr2 Ca1 Ti6 N2 O11\n1.0\n0.001677 3.874822 0.011877\n-7.171912 1.933083 0.409011\n-1.879401 -0.050599 9.945279\nSr Ca Ti N O\n2 1 6 2 11\ndirect\n0.502809 0.934587 0.822721 Sr\n0.487022 0.012602 0.474065 Sr\n0.446891 0.051578 0.139307 Ca\n0.117260 0.713091 0.059805 Ti\n0.145024 0.665559 0.392071 Ti\n0.200944 0.550923 0.724557 Ti\n0.750116 0.453548 0.237849 Ti\n0.800213 0.353518 0.576881 Ti\n0.836333 0.276314 0.927050 Ti\n0.209994 0.533405 0.243753 N\n0.818421 0.315933 0.098763 N\n0.013444 0.917358 0.297847 O\n0.094965 0.772545 0.591682 O\n0.136090 0.674443 0.884809 O\n0.605078 0.738506 0.088568 O\n0.658461 0.637301 0.422011 O\n0.730721 0.490781 0.746829 O\n0.273418 0.406169 0.560517 O\n0.341140 0.266950 0.885101 O\n0.853314 0.256390 0.405348 O\n0.910668 0.114724 0.683666 O\n0.975000 0.998787 0.991495 O\n",
"nsites": 22,
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"elements": [
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"N",
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],
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"density": 4.289960196279173,
"density_atomic": 0.08044484252342636,
"volume": 273.4793096722562,
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"formula_full": "Sr2 Ca1 Ti6 N2 O11",
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{
"id": "mp-1246323",
"created_at": "2022-09-04T14:41:51.522195Z",
"structure_string": "Nb2 Se2 N2\n1.0\n3.672498 0.000000 0.000000\n0.000000 3.672498 0.000000\n0.000000 0.000000 6.378164\nNb Se N\n2 2 2\ndirect\n0.500000 0.000000 0.173029 Nb\n0.000000 0.500000 0.826971 Nb\n0.500000 0.000000 0.618524 Se\n0.000000 0.500000 0.381476 Se\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 6,
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"elements": [
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"density": 7.17590648996305,
"density_atomic": 0.06974810818988253,
"volume": 86.02383857732136,
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"formula_full": "Nb2 Se2 N2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:33.469000Z",
"spacegroup": 129
},
{
"id": "mp-19965",
"created_at": "2022-09-04T14:40:25.235354Z",
"structure_string": "K4 Ba1 U3 O12\n1.0\n-4.455958 4.455958 4.455958\n4.455958 -4.455958 4.455958\n4.455958 4.455958 -4.455958\nK Ba U O\n4 1 3 12\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.250000 0.500000 0.750000 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.750000 0.500000 0.250000 O\n0.716014 0.000000 0.716014 O\n0.716014 0.716014 0.000000 O\n0.283986 0.000000 0.283986 O\n0.000000 0.283986 0.283986 O\n0.000000 0.716014 0.716014 O\n0.283986 0.283986 0.000000 O\n",
"nsites": 20,
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"density": 5.62956191418849,
"density_atomic": 0.0565127886403074,
"volume": 353.9021959665803,
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"formula_full": "K4 Ba1 U3 O12",
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"spacegroup": 229
},
{
"id": "mp-29514",
"created_at": "2022-09-04T14:44:43.653796Z",
"structure_string": "P4 H4 F16\n1.0\n8.201178 0.000000 0.000000\n0.000000 4.701983 0.000000\n0.000000 4.615938 8.850329\nP H F\n4 4 16\ndirect\n0.282851 0.681828 0.326926 P\n0.782851 0.318172 0.173074 P\n0.717149 0.318172 0.673074 P\n0.217149 0.681828 0.826926 P\n0.383489 0.836001 0.386018 H\n0.883490 0.163999 0.113982 H\n0.616511 0.163999 0.613982 H\n0.116511 0.836001 0.886018 H\n0.344184 0.983402 0.769103 F\n0.844184 0.016598 0.730897 F\n0.655816 0.016598 0.230897 F\n0.155816 0.983402 0.269103 F\n0.087095 0.384445 0.884693 F\n0.587095 0.615555 0.615307 F\n0.912905 0.615555 0.115307 F\n0.412905 0.384445 0.384693 F\n0.201186 0.729903 0.661195 F\n0.701186 0.270097 0.838805 F\n0.798814 0.270097 0.338805 F\n0.298814 0.729903 0.161195 F\n0.355388 0.445582 0.922124 F\n0.855388 0.554418 0.577876 F\n0.644612 0.554418 0.077876 F\n0.144612 0.445582 0.422124 F\n",
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{
"id": "mp-865031",
"created_at": "2022-09-04T14:42:17.667663Z",
"structure_string": "Mg4 Zn2 B4 Ir10\n1.0\n9.490687 0.000000 0.000000\n0.000000 9.490687 0.000000\n0.000000 0.000000 2.947245\nMg Zn B Ir\n4 2 4 10\ndirect\n0.323229 0.823229 0.000000 Mg\n0.676771 0.176771 0.000000 Mg\n0.176771 0.323229 0.000000 Mg\n0.823229 0.676771 0.000000 Mg\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.126896 0.626896 0.000000 B\n0.873104 0.373104 0.000000 B\n0.373104 0.126896 0.000000 B\n0.626896 0.873104 0.000000 B\n0.570542 0.715630 0.500000 Ir\n0.429458 0.284370 0.500000 Ir\n0.929458 0.215630 0.500000 Ir\n0.070542 0.784370 0.500000 Ir\n0.784370 0.929458 0.500000 Ir\n0.215630 0.070542 0.500000 Ir\n0.284370 0.570542 0.500000 Ir\n0.715630 0.429458 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n",
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{
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"structure_string": "K4 Na4 S4\n1.0\n4.663247 0.000000 0.000000\n0.000000 7.844973 0.000000\n0.000000 0.000000 8.433785\nK Na S\n4 4 4\ndirect\n0.250000 0.514399 0.683923 K\n0.750000 0.485601 0.316077 K\n0.250000 0.014399 0.816077 K\n0.750000 0.985601 0.183923 K\n0.750000 0.353816 0.924871 Na\n0.250000 0.146184 0.424871 Na\n0.750000 0.853816 0.575129 Na\n0.250000 0.646184 0.075129 Na\n0.250000 0.280679 0.104987 S\n0.750000 0.219321 0.604987 S\n0.250000 0.780679 0.395013 S\n0.750000 0.719321 0.895013 S\n",
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{
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"structure_string": "Si6 Ni1 Mo9\n1.0\n-4.800650 4.800650 2.465546\n4.800650 -4.800650 2.465546\n4.800650 4.800650 -2.465546\nSi Ni Mo\n6 1 9\ndirect\n0.610955 0.932046 0.000000 Si\n0.932046 0.610955 0.000000 Si\n0.067954 0.067954 0.678909 Si\n0.389045 0.389045 0.321091 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Ni\n0.670630 0.473039 0.646559 Mo\n0.826480 0.024071 0.353441 Mo\n0.173520 0.526961 0.197591 Mo\n0.329370 0.975929 0.802409 Mo\n0.975929 0.329370 0.802409 Mo\n0.526961 0.173520 0.197591 Mo\n0.024071 0.826480 0.353441 Mo\n0.473039 0.670630 0.646559 Mo\n0.500000 0.500000 0.000000 Mo\n",
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{
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"structure_string": "K1 Te1 O3\n1.0\n4.114391 0.000000 0.000000\n0.000000 4.114391 0.000000\n0.000000 0.000000 4.114391\nK Te O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Te\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-30425",
"created_at": "2022-09-04T14:39:24.394915Z",
"structure_string": "Ba2 Be26\n1.0\n0.000000 5.300600 5.300600\n5.300600 0.000000 5.300600\n5.300600 5.300600 0.000000\nBa Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.066412 0.933588 0.282171 Be\n0.282171 0.717829 0.066412 Be\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n0.717829 0.282171 0.933588 Be\n0.433588 0.782171 0.217829 Be\n0.217829 0.566412 0.433588 Be\n0.433588 0.566412 0.782171 Be\n0.566412 0.433588 0.217829 Be\n0.566412 0.782171 0.433588 Be\n0.217829 0.433588 0.782171 Be\n0.933588 0.282171 0.066412 Be\n0.066412 0.282171 0.717829 Be\n0.282171 0.066412 0.933588 Be\n0.066412 0.717829 0.933588 Be\n0.282171 0.933588 0.717829 Be\n0.933588 0.717829 0.282171 Be\n0.717829 0.066412 0.282171 Be\n0.717829 0.933588 0.066412 Be\n0.217829 0.782171 0.566412 Be\n0.782171 0.433588 0.566412 Be\n0.782171 0.566412 0.217829 Be\n0.433588 0.217829 0.566412 Be\n0.566412 0.217829 0.782171 Be\n0.782171 0.217829 0.433588 Be\n0.933588 0.066412 0.717829 Be\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Ba",
"Be"
],
"chemical_system": "Ba-Be",
"density": 2.837506168794337,
"density_atomic": 0.09400542971281982,
"volume": 297.855135448432,
"volume_molar": 6.406162684854727,
"formula_full": "Ba2 Be26",
"formula_reduced": "BaBe13",
"formula_anonymous": "AB13",
"energy": -99.98859591,
"energy_per_atom": -3.5710212825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.98859591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001792,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.812000Z",
"spacegroup": 226
}
]
}