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{
"id": "mp-560131",
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"structure_string": "Si8 O16\n1.0\n-6.479032 6.479032 2.567979\n6.479032 -6.479032 2.567979\n6.479032 6.479032 -2.567979\nSi O\n8 16\ndirect\n0.928721 0.928721 0.399620 Si\n0.470899 0.071279 0.000000 Si\n0.500000 0.654390 0.154390 Si\n0.529101 0.529101 0.600380 Si\n0.345610 0.500000 0.845610 Si\n0.654390 0.500000 0.154390 Si\n0.500000 0.345610 0.845610 Si\n0.071279 0.470899 0.000000 Si\n0.253380 0.253380 0.841128 O\n0.087972 0.385696 0.852641 O\n0.252359 0.252359 0.467820 O\n0.412251 0.412251 0.158872 O\n0.215461 0.747641 0.000000 O\n0.235331 0.533055 0.147359 O\n0.533055 0.235331 0.147359 O\n0.784539 0.784539 0.532180 O\n0.466945 0.614304 0.702276 O\n0.912028 0.764669 0.297724 O\n0.587749 0.746620 0.000000 O\n0.746620 0.587749 0.000000 O\n0.747641 0.215461 0.000000 O\n0.764669 0.912028 0.297724 O\n0.614304 0.466945 0.702276 O\n0.385696 0.087972 0.852641 O\n",
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{
"id": "mp-1097885",
"created_at": "2022-09-04T14:41:33.686890Z",
"structure_string": "Li4 Co4 O8\n1.0\n-0.052646 3.351453 -4.750464\n-2.892984 5.081680 -0.029022\n5.824229 -0.081556 0.006998\nLi Co O\n4 4 8\ndirect\n0.500014 0.000001 0.999987 Li\n0.500014 0.499993 0.499977 Li\n0.000020 0.999992 0.999982 Li\n0.500010 0.500001 0.999983 Li\n0.000011 0.499997 0.999986 Co\n0.000010 0.499998 0.499986 Co\n0.500011 0.999997 0.499986 Co\n0.000011 0.999998 0.499986 Co\n0.742938 0.995504 0.268089 O\n0.748705 0.523526 0.259977 O\n0.226928 0.512587 0.246241 O\n0.750769 0.985719 0.729724 O\n0.249253 0.014275 0.270248 O\n0.773094 0.487408 0.753731 O\n0.251318 0.476467 0.739993 O\n0.257086 0.004490 0.731883 O\n",
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{
"id": "mp-1202319",
"created_at": "2022-09-04T14:41:35.303139Z",
"structure_string": "Cs20 Ge4 P12\n1.0\n14.544215 0.000000 0.000000\n0.000000 6.032269 0.000000\n0.000000 0.000000 15.976466\nCs Ge P\n20 4 12\ndirect\n0.560866 0.250000 0.550370 Cs\n0.060866 0.250000 0.949630 Cs\n0.439134 0.750000 0.449630 Cs\n0.939134 0.750000 0.050370 Cs\n0.616389 0.250000 0.310656 Cs\n0.116389 0.250000 0.189344 Cs\n0.383611 0.750000 0.689344 Cs\n0.883611 0.750000 0.810656 Cs\n0.854473 0.250000 0.450879 Cs\n0.354473 0.250000 0.049121 Cs\n0.145527 0.750000 0.549121 Cs\n0.645527 0.750000 0.950879 Cs\n0.273681 0.250000 0.793838 Cs\n0.773681 0.250000 0.706162 Cs\n0.726319 0.750000 0.206162 Cs\n0.226319 0.750000 0.293838 Cs\n0.047727 0.250000 0.649074 Cs\n0.547727 0.250000 0.850926 Cs\n0.952273 0.750000 0.350926 Cs\n0.452273 0.750000 0.149074 Cs\n0.261084 0.250000 0.436112 Ge\n0.761084 0.250000 0.063888 Ge\n0.738916 0.750000 0.563888 Ge\n0.238916 0.750000 0.936112 Ge\n0.105454 0.250000 0.412697 P\n0.605454 0.250000 0.087303 P\n0.894546 0.750000 0.587303 P\n0.394546 0.750000 0.912697 P\n0.307179 0.250000 0.573493 P\n0.807179 0.250000 0.926507 P\n0.692821 0.750000 0.426507 P\n0.192821 0.750000 0.073493 P\n0.364800 0.250000 0.327736 P\n0.864800 0.250000 0.172264 P\n0.635200 0.750000 0.672264 P\n0.135200 0.750000 0.827736 P\n",
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"elements": [
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"volume": 1401.6891298984376,
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"formula_full": "Cs20 Ge4 P12",
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"spacegroup": 62
},
{
"id": "mp-766117",
"created_at": "2022-09-04T14:41:33.536916Z",
"structure_string": "Sn16 N16 O8\n1.0\n8.851814 0.000000 0.000000\n-2.913250 8.360670 0.000000\n-2.958971 -4.170771 7.233353\nSn N O\n16 16 8\ndirect\n0.021685 0.283557 0.243457 Sn\n0.010287 0.498216 0.004418 Sn\n0.216841 0.752011 0.453762 Sn\n0.275239 0.236607 0.021374 Sn\n0.762175 0.031973 0.786528 Sn\n0.746632 0.519938 0.277007 Sn\n0.510179 0.502174 0.506949 Sn\n0.003787 0.009175 0.502651 Sn\n0.501751 0.002699 0.008855 Sn\n0.533194 0.791868 0.253282 Sn\n0.458416 0.217349 0.748181 Sn\n0.249962 0.462888 0.726091 Sn\n0.260045 0.968886 0.222217 Sn\n0.705121 0.746945 0.956829 Sn\n0.790438 0.252641 0.526165 Sn\n0.962848 0.713202 0.749019 Sn\n0.536019 0.267662 0.032664 N\n0.960412 0.501797 0.233427 N\n0.229642 0.003472 0.457686 N\n0.764442 0.037152 0.037903 N\n0.005969 0.240207 0.455984 N\n0.502285 0.457620 0.727994 N\n0.273288 0.726766 0.229579 N\n0.217175 0.955566 0.960105 N\n0.769027 0.997227 0.536981 N\n0.737415 0.770594 0.729140 N\n0.222193 0.230242 0.770461 N\n0.540964 0.051979 0.277984 N\n0.043128 0.265092 0.001713 N\n0.732720 0.461128 0.488544 N\n0.456706 0.726388 0.965772 N\n0.034050 0.501965 0.774275 N\n0.284557 0.556452 0.503555 O\n0.950157 0.728605 0.014119 O\n0.455079 0.948695 0.718431 O\n0.771212 0.755909 0.228503 O\n0.277189 0.239586 0.281027 O\n0.011055 0.779438 0.548220 O\n0.495264 0.541901 0.266742 O\n0.721450 0.264427 0.772405 O\n",
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"elements": [
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"density": 6.983944419404693,
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"formula_full": "Sn16 N16 O8",
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},
{
"id": "mp-865232",
"created_at": "2022-09-04T14:41:34.018236Z",
"structure_string": "Tl1 Pd2 Au1\n1.0\n0.000000 3.295243 3.295243\n3.295243 0.000000 3.295243\n3.295243 3.295243 0.000000\nTl Pd Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Au\n",
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{
"id": "mp-18834",
"created_at": "2022-09-04T14:41:35.362950Z",
"structure_string": "Sr2 Mo2 O8\n1.0\n-2.744394 2.744394 6.110874\n2.744394 -2.744394 6.110874\n2.744394 2.744394 -6.110874\nSr Mo O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Mo\n0.750000 0.250000 0.500000 Mo\n0.533011 0.930383 0.127451 O\n0.947067 0.844440 0.627451 O\n0.594440 0.466989 0.397373 O\n0.069617 0.197067 0.602627 O\n0.680383 0.052933 0.897373 O\n0.216989 0.319617 0.372549 O\n0.802933 0.405560 0.872549 O\n0.155560 0.783011 0.102627 O\n",
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"density": 4.465798402732403,
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"volume": 184.10104037934943,
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"formula_full": "Sr2 Mo2 O8",
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"spacegroup": 88
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{
"id": "mp-1028045",
"created_at": "2022-09-04T14:41:34.022218Z",
"structure_string": "Li1 Y1 Mg14\n1.0\n6.504390 0.000000 0.000000\n-3.252195 5.632966 -0.000000\n0.000000 -0.000000 10.300006\nLi Y Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Li\n0.166667 0.333333 0.125000 Y\n0.175473 0.837736 0.125000 Mg\n0.168530 0.834264 0.625000 Mg\n0.662264 0.324527 0.125000 Mg\n0.665736 0.331470 0.625000 Mg\n0.662264 0.837736 0.125000 Mg\n0.665736 0.834264 0.625000 Mg\n0.332934 0.167066 0.379572 Mg\n0.332934 0.167066 0.870428 Mg\n0.332934 0.665868 0.379572 Mg\n0.332934 0.665868 0.870428 Mg\n0.834132 0.167066 0.379572 Mg\n0.834132 0.167066 0.870428 Mg\n0.833333 0.666667 0.371753 Mg\n0.833333 0.666667 0.878247 Mg\n",
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"volume": 377.3819993576683,
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"formula_full": "Li1 Y1 Mg14",
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{
"id": "mp-31113",
"created_at": "2022-09-04T14:41:35.276397Z",
"structure_string": "Dy6 Ga2 O12\n1.0\n4.453920 -5.584313 0.000000\n4.453920 5.584313 0.000000\n0.000000 0.000000 5.446313\nDy Ga O\n6 2 12\ndirect\n0.398072 0.601928 0.077551 Dy\n0.601928 0.398072 0.577551 Dy\n0.911788 0.701035 0.030215 Dy\n0.088212 0.298965 0.530215 Dy\n0.298965 0.088212 0.030215 Dy\n0.701035 0.911788 0.530215 Dy\n0.192988 0.807012 0.499816 Ga\n0.807012 0.192988 0.999816 Ga\n0.215600 0.784400 0.837325 O\n0.784400 0.215600 0.337325 O\n0.038575 0.961425 0.357755 O\n0.961425 0.038575 0.857755 O\n0.676249 0.644015 0.302715 O\n0.323751 0.355985 0.802715 O\n0.355985 0.323751 0.302715 O\n0.644015 0.676249 0.802715 O\n0.577972 0.105717 0.820912 O\n0.422028 0.894283 0.320912 O\n0.894283 0.422028 0.820912 O\n0.105717 0.577972 0.320912 O\n",
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"formula_full": "Dy6 Ga2 O12",
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"energy": -164.97125925,
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{
"id": "mp-863025",
"created_at": "2022-09-04T14:41:35.280690Z",
"structure_string": "Rb2 Mg1 P4 H8 O16\n1.0\n6.963755 0.000000 0.000000\n0.569299 7.443498 0.000000\n2.636428 0.988694 7.295270\nRb Mg P H O\n2 1 4 8 16\ndirect\n0.400706 0.281185 0.210844 Rb\n0.599294 0.718815 0.789156 Rb\n0.000000 0.500000 0.000000 Mg\n0.151219 0.736047 0.258990 P\n0.732737 0.806139 0.257987 P\n0.267263 0.193861 0.742013 P\n0.848781 0.263953 0.741010 P\n0.245396 0.965208 0.039128 H\n0.877379 0.177125 0.211235 H\n0.881458 0.309771 0.352097 H\n0.414612 0.733339 0.423698 H\n0.585388 0.266661 0.576302 H\n0.118542 0.690229 0.647903 H\n0.122621 0.822875 0.788765 H\n0.754604 0.034792 0.960872 H\n0.182727 0.616558 0.111365 O\n0.746514 0.656111 0.144496 O\n0.754332 0.998556 0.156963 O\n0.250130 0.926197 0.171295 O\n0.941091 0.287161 0.222627 O\n0.908988 0.775349 0.355700 O\n0.227734 0.659479 0.416031 O\n0.539142 0.792593 0.436045 O\n0.460858 0.207407 0.563955 O\n0.772266 0.340521 0.583969 O\n0.091012 0.224651 0.644300 O\n0.058909 0.712839 0.777373 O\n0.749870 0.073803 0.828705 O\n0.245668 0.001444 0.843037 O\n0.253486 0.343889 0.855504 O\n0.817273 0.383442 0.888635 O\n",
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{
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"structure_string": "Ni3 Pb1\n1.0\n3.808506 0.000000 0.000000\n0.000000 3.808506 0.000000\n0.000000 0.000000 3.808506\nNi Pb\n3 1\ndirect\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pb\n",
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{
"id": "mp-972960",
"created_at": "2022-09-04T14:41:35.293224Z",
"structure_string": "La2 Ir1 Au1\n1.0\n0.000000 3.688567 3.688567\n3.688567 0.000000 3.688567\n3.688567 3.688567 0.000000\nLa Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Ir",
"Au"
],
"chemical_system": "Au-Ir-La",
"density": 11.034898197835924,
"density_atomic": 0.03985262807769425,
"volume": 100.36979223056116,
"volume_molar": 15.11102542160984,
"formula_full": "La2 Ir1 Au1",
"formula_reduced": "La2IrAu",
"formula_anonymous": "ABC2",
"energy": -24.818323,
"energy_per_atom": -6.20458075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.818323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.969000Z",
"spacegroup": 225
},
{
"id": "mp-1047674",
"created_at": "2022-09-04T14:41:44.948651Z",
"structure_string": "Al2 Ag2 W4 O16\n1.0\n5.867246 0.000000 0.000000\n0.000000 5.148361 0.000000\n0.000000 4.719698 9.318006\nAl Ag W O\n2 2 4 16\ndirect\n0.661649 0.500000 0.750000 Al\n0.338351 0.500000 0.250000 Al\n0.346669 0.000000 0.750000 Ag\n0.653331 0.000000 0.250000 Ag\n0.167450 0.741675 0.500621 W\n0.167450 0.258325 0.999379 W\n0.832550 0.258325 0.499379 W\n0.832550 0.741675 0.000621 W\n0.406709 0.274487 0.881131 O\n0.406709 0.725513 0.618869 O\n0.593291 0.725513 0.118869 O\n0.593291 0.274487 0.381131 O\n0.899152 0.659443 0.389637 O\n0.899152 0.340557 0.110363 O\n0.100848 0.340557 0.610363 O\n0.100848 0.659443 0.889637 O\n0.667677 0.702585 0.857981 O\n0.667677 0.297415 0.642019 O\n0.332323 0.297415 0.142019 O\n0.332323 0.702585 0.357981 O\n0.885065 0.179703 0.894408 O\n0.114935 0.820297 0.105592 O\n0.885065 0.820297 0.605592 O\n0.114935 0.179703 0.394408 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Ag",
"W",
"O"
],
"chemical_system": "Ag-Al-O-W",
"density": 7.439694231120202,
"density_atomic": 0.08526778208543727,
"volume": 281.4662163483072,
"volume_molar": 7.062621558475498,
"formula_full": "Al2 Ag2 W4 O16",
"formula_reduced": "AlAg(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -194.85596947,
"energy_per_atom": -8.118998727916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -166.11196947,
"band_gap": 1.5337999999999994,
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"is_magnetic": false,
"total_magnetization": 0.0008769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.446000Z",
"spacegroup": 13
}
]
}