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{
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"structure_string": "Cs4 Ta4 Se12\n1.0\n6.189068 0.000000 0.000000\n0.000000 7.760133 0.000000\n0.000000 0.000000 13.440371\nCs Ta Se\n4 4 12\ndirect\n0.751777 0.250000 0.916495 Cs\n0.248223 0.750000 0.083505 Cs\n0.748223 0.750000 0.416495 Cs\n0.251777 0.250000 0.583505 Cs\n0.459295 0.750000 0.752297 Ta\n0.040705 0.250000 0.252297 Ta\n0.540705 0.250000 0.247703 Ta\n0.959295 0.750000 0.747703 Ta\n0.250039 0.989124 0.827422 Se\n0.252878 0.250000 0.091035 Se\n0.249961 0.489124 0.327422 Se\n0.749961 0.489124 0.172578 Se\n0.250039 0.510876 0.827422 Se\n0.247122 0.750000 0.591035 Se\n0.747122 0.750000 0.908965 Se\n0.750039 0.989124 0.672578 Se\n0.249961 0.010876 0.327422 Se\n0.749961 0.010876 0.172578 Se\n0.752878 0.250000 0.408965 Se\n0.750039 0.510876 0.672578 Se\n",
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{
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"volume": 388.03393917433914,
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"formula_full": "Na4 P4 H4 O12",
"formula_reduced": "NaPHO3",
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{
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"structure_string": "U3 Zn1\n1.0\n-2.174251 2.174251 4.148158\n2.174251 -2.174251 4.148158\n2.174251 2.174251 -4.148158\nU Zn\n3 1\ndirect\n0.750000 0.250000 0.500000 U\n0.250000 0.750000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.000000 Zn\n",
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"formula_full": "U3 Zn1",
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"spacegroup": 139
},
{
"id": "mp-1174890",
"created_at": "2022-09-04T14:46:59.297207Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.035949 0.000000 0.000000\n-1.007812 7.478093 0.000000\n-0.767800 -2.138117 9.673438\nLi Mn Co O\n7 2 3 12\ndirect\n0.749893 0.998305 0.746139 Li\n0.250107 0.001695 0.253861 Li\n0.421455 0.332872 0.747880 Li\n0.920355 0.336200 0.257813 Li\n0.079645 0.663800 0.742187 Li\n0.578545 0.667128 0.252120 Li\n0.500000 0.500000 0.500000 Li\n0.663003 0.830879 0.999628 Mn\n0.336997 0.169121 0.000372 Mn\n0.157374 0.823058 0.501862 Co\n0.842626 0.176942 0.498138 Co\n0.000000 0.500000 0.000000 Co\n0.236687 0.923003 0.882821 O\n0.739322 0.931775 0.391956 O\n0.901818 0.259286 0.884973 O\n0.393610 0.242760 0.385226 O\n0.576378 0.584948 0.883739 O\n0.058360 0.613386 0.384881 O\n0.260678 0.068225 0.608044 O\n0.763313 0.076997 0.117179 O\n0.941640 0.386614 0.615119 O\n0.423622 0.415052 0.116261 O\n0.606390 0.757240 0.614774 O\n0.098182 0.740714 0.115027 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-542942",
"created_at": "2022-09-04T14:46:59.297220Z",
"structure_string": "Zn1 Cd1 C4 Se4 N4\n1.0\n-5.711611 5.711611 2.493475\n5.711611 -5.711611 2.493475\n5.711611 5.711611 -2.493475\nZn Cd C Se N\n1 1 4 4 4\ndirect\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Cd\n0.112710 0.326179 0.646992 C\n0.534282 0.887290 0.213469 C\n0.673821 0.320814 0.786531 C\n0.679186 0.465718 0.353008 C\n0.031597 0.078495 0.727867 Se\n0.696270 0.968403 0.046898 Se\n0.921505 0.649372 0.953102 Se\n0.350628 0.303730 0.272133 Se\n0.159046 0.480165 0.590115 N\n0.431069 0.840954 0.321119 N\n0.519835 0.109950 0.678881 N\n0.890050 0.568931 0.409885 N\n",
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"formula_full": "Zn1 Cd1 C4 Se4 N4",
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"spacegroup": 82
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{
"id": "mp-1212038",
"created_at": "2022-09-04T14:46:59.301294Z",
"structure_string": "In1 Fe1 Cu2 Se4\n1.0\n-2.861550 2.861550 5.691273\n2.861550 -2.861550 5.691273\n2.861550 2.861550 -5.691273\nIn Fe Cu Se\n1 1 2 4\ndirect\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Fe\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.099389 0.099389 0.464179 Se\n0.635210 0.635210 0.535821 Se\n0.900611 0.364790 0.000000 Se\n0.364790 0.900611 0.000000 Se\n",
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],
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"density": 5.465864008954997,
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"formula_full": "In1 Fe1 Cu2 Se4",
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{
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"structure_string": "Ti3 Al1 C1\n1.0\n4.181121 0.000000 0.000000\n0.000000 4.181121 0.000000\n0.000000 0.000000 4.181121\nTi Al C\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 C\n",
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{
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"structure_string": "Li8 Cu4 F20\n1.0\n7.346053 0.000000 0.000000\n0.000000 6.251081 0.000000\n0.000000 0.298745 7.878555\nLi Cu F\n8 4 20\ndirect\n0.353023 0.941138 0.827889 Li\n0.146977 0.441138 0.827889 Li\n0.128488 0.679055 0.506350 Li\n0.628488 0.820945 0.493650 Li\n0.371512 0.179055 0.506350 Li\n0.871512 0.320945 0.493650 Li\n0.853023 0.558862 0.172111 Li\n0.646977 0.058862 0.172111 Li\n0.892183 0.886860 0.840718 Cu\n0.607817 0.386860 0.840718 Cu\n0.392183 0.613140 0.159282 Cu\n0.107817 0.113140 0.159282 Cu\n0.436614 0.674523 0.935456 F\n0.063386 0.174523 0.935456 F\n0.815821 0.514519 0.902298 F\n0.684179 0.014519 0.902298 F\n0.103814 0.767609 0.775161 F\n0.396186 0.267609 0.775161 F\n0.840446 0.959242 0.624503 F\n0.399529 0.877293 0.604718 F\n0.659554 0.459242 0.624503 F\n0.100471 0.377293 0.604718 F\n0.899529 0.622707 0.395282 F\n0.340446 0.540758 0.375497 F\n0.600471 0.122707 0.395282 F\n0.159554 0.040758 0.375497 F\n0.603814 0.732391 0.224839 F\n0.896186 0.232391 0.224839 F\n0.315821 0.985481 0.097702 F\n0.184179 0.485481 0.097702 F\n0.936614 0.825477 0.064544 F\n0.563386 0.325477 0.064544 F\n",
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{
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"structure_string": "Hf1 Mg6 Sn1 O8\n1.0\n9.014671 -0.000000 0.000000\n-0.000000 4.501569 0.000000\n0.000000 0.000000 4.501569\nHf Mg Sn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268417 -0.000000 0.500000 Mg\n0.731583 0.000000 0.500000 Mg\n0.268417 0.500000 0.000000 Mg\n0.731583 0.500000 -0.000000 Mg\n-0.000000 0.000000 0.000000 Sn\n0.276580 0.000000 -0.000000 O\n0.723420 -0.000000 0.000000 O\n0.259338 0.500000 0.500000 O\n0.740662 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-626467",
"created_at": "2022-09-04T14:46:59.312009Z",
"structure_string": "Al8 H24 O24\n1.0\n5.179905 0.000000 0.000000\n0.000000 8.682402 0.000000\n0.000000 8.446824 9.527951\nAl H O\n8 24 24\ndirect\n0.243777 0.839753 0.485819 Al\n0.756223 0.839753 0.985819 Al\n0.266139 0.187662 0.501379 Al\n0.733861 0.187662 0.001379 Al\n0.730304 0.676305 0.492366 Al\n0.269696 0.676305 0.992366 Al\n0.751762 0.317510 0.510663 Al\n0.248238 0.317510 0.010663 Al\n0.549935 0.036488 0.275810 H\n0.450065 0.036488 0.775810 H\n0.981380 0.999901 0.706404 H\n0.018620 0.999901 0.206404 H\n0.058641 0.520639 0.291343 H\n0.941359 0.520639 0.791343 H\n0.339655 0.464017 0.614201 H\n0.660345 0.464017 0.114201 H\n0.422688 0.563884 0.395338 H\n0.577312 0.563884 0.895338 H\n0.833300 0.313563 0.700707 H\n0.166700 0.313563 0.200707 H\n0.948277 0.128673 0.380630 H\n0.051723 0.128673 0.880630 H\n0.579243 0.919736 0.584753 H\n0.391711 0.763103 0.727747 H\n0.420757 0.919736 0.084753 H\n0.608289 0.763103 0.227747 H\n0.118027 0.712628 0.367566 H\n0.881973 0.712628 0.867566 H\n0.570472 0.383660 0.296318 H\n0.429528 0.383660 0.796318 H\n0.896182 0.835365 0.605610 H\n0.103818 0.835365 0.105610 H\n0.547356 0.919865 0.386123 O\n0.452644 0.919865 0.886123 O\n0.956558 0.075314 0.605048 O\n0.043442 0.075314 0.105048 O\n0.076281 0.438185 0.393353 O\n0.923719 0.438185 0.893353 O\n0.418556 0.576163 0.604157 O\n0.581444 0.576163 0.104157 O\n0.603635 0.610919 0.376033 O\n0.396365 0.610919 0.876033 O\n0.871923 0.412943 0.599253 O\n0.128077 0.412943 0.099253 O\n0.136314 0.115806 0.389286 O\n0.863686 0.115806 0.889286 O\n0.398965 0.880163 0.613016 O\n0.601035 0.880163 0.113016 O\n0.038066 0.799817 0.381969 O\n0.961934 0.799817 0.881969 O\n0.453571 0.202273 0.614876 O\n0.546429 0.202273 0.114876 O\n0.581166 0.274121 0.398848 O\n0.418834 0.274121 0.898848 O\n0.935340 0.731253 0.599495 O\n0.064660 0.731253 0.099495 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.4182004668996524,
"density_atomic": 0.1306853264745796,
"volume": 428.5102353162266,
"volume_molar": 4.608123132455428,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -341.72242524,
"energy_per_atom": -6.102186165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.23442524,
"band_gap": 3.884,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.733000Z",
"spacegroup": 7
},
{
"id": "mp-558808",
"created_at": "2022-09-04T14:46:59.316621Z",
"structure_string": "Li2 Al2 Si4 O12\n1.0\n5.038597 0.000000 0.000000\n-0.019630 7.701028 0.000000\n-0.010401 -3.554923 7.946572\nLi Al Si O\n2 2 4 12\ndirect\n0.361437 0.892219 0.709821 Li\n0.864665 0.070665 0.280390 Li\n0.354909 0.089299 0.103826 Al\n0.871471 0.064890 0.622257 Al\n0.312390 0.508394 0.115404 Si\n0.371728 0.928410 0.383484 Si\n0.815684 0.494419 0.897935 Si\n0.854427 0.898705 0.894121 Si\n0.017888 0.550168 0.058616 O\n0.307138 0.329950 0.166608 O\n0.188923 0.964638 0.549529 O\n0.903311 0.305562 0.740703 O\n0.668849 0.019697 0.442903 O\n0.404720 0.699414 0.278337 O\n0.171861 0.953640 0.917110 O\n0.732027 0.945027 0.740033 O\n0.516988 0.471282 0.959737 O\n0.810606 0.672062 0.839525 O\n0.694832 0.021992 0.070219 O\n0.235748 0.027669 0.267637 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 2.0043051245061854,
"density_atomic": 0.06486222565681893,
"volume": 308.3458792459338,
"volume_molar": 9.28451143792488,
"formula_full": "Li2 Al2 Si4 O12",
"formula_reduced": "LiAl(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -156.47881678,
"energy_per_atom": -7.823940839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.23481678,
"band_gap": 4.9005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.300000Z",
"spacegroup": 1
}
]
}