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{
"id": "mp-600041",
"created_at": "2022-09-04T14:48:31.222920Z",
"structure_string": "Si16 O32\n1.0\n4.381249 -10.098022 0.000000\n4.381249 10.098022 0.000000\n0.000000 0.000000 10.224833\nSi O\n16 32\ndirect\n0.127043 0.237236 0.889090 Si\n0.237236 0.127043 0.110910 Si\n0.262764 0.372957 0.610910 Si\n0.372957 0.262764 0.389090 Si\n0.872957 0.762764 0.110910 Si\n0.762764 0.872957 0.889090 Si\n0.737236 0.627043 0.389090 Si\n0.627043 0.737236 0.610910 Si\n0.117162 0.514839 0.893187 Si\n0.514839 0.117162 0.106813 Si\n0.985161 0.382838 0.606813 Si\n0.382838 0.985161 0.393187 Si\n0.882838 0.485161 0.106813 Si\n0.485161 0.882838 0.893187 Si\n0.014839 0.617162 0.393187 Si\n0.617162 0.014839 0.606813 Si\n0.215952 0.215952 0.000000 O\n0.284048 0.284048 0.500000 O\n0.784048 0.784048 0.000000 O\n0.715952 0.715952 0.500000 O\n0.932122 0.067878 0.873843 O\n0.067878 0.932122 0.126157 O\n0.432122 0.567878 0.626157 O\n0.567878 0.432122 0.373843 O\n0.221073 0.278927 0.750000 O\n0.278927 0.221073 0.250000 O\n0.778927 0.721073 0.250000 O\n0.721073 0.778927 0.750000 O\n0.140132 0.388045 0.932006 O\n0.388045 0.140132 0.067994 O\n0.111955 0.359868 0.567994 O\n0.359868 0.111955 0.432006 O\n0.859868 0.611955 0.067994 O\n0.611955 0.859868 0.932006 O\n0.888045 0.640132 0.432006 O\n0.640132 0.888045 0.567994 O\n0.296949 0.703051 0.891236 O\n0.703051 0.296949 0.108764 O\n0.796949 0.203051 0.608764 O\n0.203051 0.796949 0.391236 O\n0.030995 0.469005 0.750000 O\n0.469005 0.030995 0.250000 O\n0.969005 0.530995 0.250000 O\n0.530995 0.969005 0.750000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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"formula_full": "Si16 O32",
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{
"id": "mp-1209162",
"created_at": "2022-09-04T14:48:31.314651Z",
"structure_string": "Sm4 Bi8 Se16\n1.0\n0.000000 -4.545579 0.000000\n-11.110932 0.000000 0.000000\n0.000000 0.000000 -17.134551\nSm Bi Se\n4 8 16\ndirect\n0.750000 0.667749 0.829016 Sm\n0.250000 0.332251 0.170984 Sm\n0.250000 0.832251 0.329016 Sm\n0.750000 0.167749 0.670984 Sm\n0.750000 0.827111 0.536669 Bi\n0.250000 0.172889 0.463331 Bi\n0.250000 0.672889 0.036669 Bi\n0.750000 0.327111 0.963331 Bi\n0.750000 0.522443 0.394047 Bi\n0.250000 0.477557 0.605953 Bi\n0.250000 0.977557 0.894047 Bi\n0.750000 0.022443 0.105953 Bi\n0.750000 0.610472 0.659807 Se\n0.250000 0.389528 0.340193 Se\n0.250000 0.889528 0.159807 Se\n0.750000 0.110472 0.840193 Se\n0.750000 0.687969 0.274299 Se\n0.250000 0.312031 0.725701 Se\n0.250000 0.812031 0.774299 Se\n0.750000 0.187969 0.225701 Se\n0.750000 0.980182 0.404085 Se\n0.250000 0.019818 0.595915 Se\n0.250000 0.519818 0.904085 Se\n0.750000 0.480182 0.095915 Se\n0.750000 0.808652 0.974332 Se\n0.250000 0.191348 0.025668 Se\n0.250000 0.691348 0.474332 Se\n0.750000 0.308652 0.525668 Se\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Bi-Se-Sm",
"density": 6.786219719243258,
"density_atomic": 0.03235531282792166,
"volume": 865.3911074485685,
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"formula_full": "Sm4 Bi8 Se16",
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"spacegroup": 62
},
{
"id": "mp-976885",
"created_at": "2022-09-04T14:48:31.360543Z",
"structure_string": "Li4 Mg2\n1.0\n5.270987 -2.659492 0.000000\n5.270987 2.659492 0.000000\n3.929133 0.000000 4.406599\nLi Mg\n4 2\ndirect\n0.333330 0.000000 0.666670 Li\n0.666670 0.333330 0.000000 Li\n0.000000 0.666670 0.333330 Li\n0.500000 0.500000 0.500000 Li\n0.833293 0.833293 0.833293 Mg\n0.166707 0.166707 0.166707 Mg\n",
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"density": 1.0265272291723035,
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"formula_full": "Li4 Mg2",
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"spacegroup": 155
},
{
"id": "mp-1039462",
"created_at": "2022-09-04T14:48:31.247901Z",
"structure_string": "Ca4 Mg2\n1.0\n1.868179 -3.235782 0.000000\n1.868179 3.235782 0.000000\n0.000000 0.000000 17.991850\nCa Mg\n4 2\ndirect\n0.333333 0.666667 0.908252 Ca\n0.666667 0.333333 0.725187 Ca\n0.333333 0.666667 0.274813 Ca\n0.666667 0.333333 0.091748 Ca\n0.333333 0.666667 0.570298 Mg\n0.666667 0.333333 0.429702 Mg\n",
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"elements": [
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"density": 1.5948862507586505,
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"volume": 217.52218548951805,
"volume_molar": 21.832486990678458,
"formula_full": "Ca4 Mg2",
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"spacegroup": 164
},
{
"id": "mp-779682",
"created_at": "2022-09-04T14:48:31.253483Z",
"structure_string": "Na4 Sc4 P8 H8 O32\n1.0\n8.245341 5.245589 0.000000\n-8.245341 5.245589 0.000000\n0.000000 4.965499 7.726338\nNa Sc P H O\n4 4 8 8 32\ndirect\n0.868579 0.214566 0.365606 Na\n0.414587 0.791539 0.286182 Na\n0.214566 0.868579 0.865606 Na\n0.791539 0.414587 0.786182 Na\n0.360781 0.584225 0.036612 Sc\n0.584225 0.360781 0.536612 Sc\n0.132989 0.863802 0.502828 Sc\n0.863802 0.132989 0.002828 Sc\n0.157622 0.155055 0.152169 P\n0.031644 0.580686 0.325766 P\n0.155055 0.157622 0.652169 P\n0.565341 0.179902 0.253970 P\n0.580686 0.031644 0.825766 P\n0.179902 0.565341 0.753970 P\n0.660069 0.691212 0.180717 P\n0.691212 0.660069 0.680717 P\n0.490112 0.327358 0.100999 H\n0.218740 0.346731 0.404511 H\n0.327358 0.490112 0.600999 H\n0.346731 0.218740 0.904511 H\n0.909528 0.681201 0.206656 H\n0.839471 0.873471 0.420524 H\n0.681201 0.909528 0.706656 H\n0.873471 0.839471 0.920524 H\n0.010107 0.164827 0.135070 O\n0.245869 0.114438 0.009124 O\n0.081915 0.002329 0.328180 O\n0.395485 0.008472 0.327995 O\n0.299585 0.327082 0.125144 O\n0.164827 0.010107 0.635070 O\n0.114438 0.245869 0.509124 O\n0.023323 0.695904 0.166651 O\n0.002329 0.081915 0.828180 O\n0.132920 0.511403 0.249039 O\n0.590399 0.316911 0.083749 O\n0.719869 0.166004 0.193135 O\n0.566707 0.246269 0.385546 O\n0.008472 0.395485 0.827995 O\n0.122957 0.693982 0.395332 O\n0.327082 0.299585 0.625144 O\n0.477708 0.589975 0.202473 O\n0.695904 0.023323 0.666651 O\n0.511403 0.132920 0.749039 O\n0.316911 0.590399 0.583749 O\n0.802717 0.718943 0.014146 O\n0.166004 0.719869 0.693135 O\n0.678685 0.593424 0.330505 O\n0.246269 0.566707 0.885546 O\n0.693982 0.122957 0.895332 O\n0.844714 0.432912 0.463844 O\n0.589975 0.477708 0.702473 O\n0.703038 0.868105 0.160634 O\n0.718943 0.802717 0.514146 O\n0.593424 0.678685 0.830505 O\n0.432912 0.844714 0.963844 O\n0.868105 0.703038 0.660634 O\n",
"nsites": 56,
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],
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"density_atomic": 0.08378792725694262,
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"formula_full": "Na4 Sc4 P8 H8 O32",
"formula_reduced": "NaScP2(HO4)2",
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"spacegroup": 9
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{
"id": "mp-1208752",
"created_at": "2022-09-04T14:48:31.256156Z",
"structure_string": "Sr2 Pr1 Cu2 Bi2 O8\n1.0\n-1.917068 1.917068 15.374880\n1.917068 -1.917068 15.374880\n1.917068 1.917068 -15.374880\nSr Pr Cu Bi O\n2 1 2 2 8\ndirect\n0.115597 0.115597 0.000000 Sr\n0.884403 0.884403 0.000000 Sr\n0.000000 0.000000 0.000000 Pr\n0.444662 0.444662 0.000000 Cu\n0.555338 0.555338 0.000000 Cu\n0.295357 0.295357 0.000000 Bi\n0.704643 0.704643 0.000000 Bi\n0.552503 0.052503 0.500000 O\n0.447497 0.947497 0.500000 O\n0.052503 0.552503 0.500000 O\n0.947497 0.447497 0.500000 O\n0.203294 0.203294 0.000000 O\n0.796706 0.796706 0.000000 O\n0.364281 0.364281 0.000000 O\n0.635719 0.635719 0.000000 O\n",
"nsites": 15,
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"formula_full": "Sr2 Pr1 Cu2 Bi2 O8",
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{
"id": "mp-1218889",
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"structure_string": "Sr1 Si2 Pt2\n1.0\n-2.168991 2.168991 5.133536\n2.168991 -2.168991 5.133536\n2.168991 2.168991 -5.133536\nSr Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.640434 0.640434 0.000000 Pt\n0.359566 0.359566 0.000000 Pt\n",
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{
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"structure_string": "Cs3 Tl1 Cl6\n1.0\n0.000000 5.880415 5.880415\n5.880415 0.000000 5.880415\n5.880415 5.880415 0.000000\nCs Tl Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Tl\n0.776817 0.223183 0.223183 Cl\n0.223183 0.223183 0.776817 Cl\n0.223183 0.776817 0.776817 Cl\n0.223183 0.776817 0.223183 Cl\n0.776817 0.223183 0.776817 Cl\n0.776817 0.776817 0.223183 Cl\n",
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"volume": 406.68104033224097,
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"formula_full": "Cs3 Tl1 Cl6",
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{
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{
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"structure_string": "Si2 Ag6\n1.0\n2.961703 -5.129820 0.000000\n2.961703 5.129820 0.000000\n0.000000 0.000000 4.569080\nSi Ag\n2 6\ndirect\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.170801 0.341602 0.250000 Ag\n0.658398 0.829199 0.250000 Ag\n0.170801 0.829199 0.250000 Ag\n0.829199 0.658398 0.750000 Ag\n0.341602 0.170801 0.750000 Ag\n0.829199 0.170801 0.750000 Ag\n",
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{
"id": "mp-1219631",
"created_at": "2022-09-04T14:48:31.357873Z",
"structure_string": "Rb4 Ta4 Ti4 O20\n1.0\n3.841445 0.000000 0.000000\n0.000000 6.546564 0.000000\n0.000000 0.000000 19.326361\nRb Ta Ti O\n4 4 4 20\ndirect\n0.250000 0.796549 0.195859 Rb\n0.250000 0.296549 0.304141 Rb\n0.750000 0.203451 0.804141 Rb\n0.750000 0.703451 0.695859 Rb\n0.250000 0.769214 0.895267 Ta\n0.250000 0.269214 0.604733 Ta\n0.750000 0.230786 0.104733 Ta\n0.750000 0.730786 0.395267 Ta\n0.250000 0.314389 0.966287 Ti\n0.250000 0.814389 0.533713 Ti\n0.750000 0.685611 0.033713 Ti\n0.750000 0.185611 0.466287 Ti\n0.250000 0.064712 0.927729 O\n0.250000 0.564712 0.572271 O\n0.750000 0.935288 0.072271 O\n0.750000 0.435288 0.427729 O\n0.250000 0.464763 0.885236 O\n0.250000 0.964763 0.614764 O\n0.750000 0.535237 0.114764 O\n0.750000 0.035237 0.385236 O\n0.250000 0.237928 0.077092 O\n0.250000 0.737928 0.422908 O\n0.750000 0.762072 0.922908 O\n0.750000 0.262072 0.577092 O\n0.250000 0.650308 0.008831 O\n0.250000 0.150308 0.491169 O\n0.750000 0.349692 0.991169 O\n0.750000 0.849692 0.508831 O\n0.250000 0.827988 0.803620 O\n0.250000 0.327988 0.696380 O\n0.750000 0.172012 0.196380 O\n0.750000 0.672012 0.303620 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Ta",
"Ti",
"O"
],
"chemical_system": "O-Rb-Ta-Ti",
"density": 5.388344561092444,
"density_atomic": 0.06584030791846623,
"volume": 486.0244584461452,
"volume_molar": 9.146586567392054,
"formula_full": "Rb4 Ta4 Ti4 O20",
"formula_reduced": "RbTaTiO5",
"formula_anonymous": "ABCD5",
"energy": -285.4316678,
"energy_per_atom": -8.91973961875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.6916678,
"band_gap": 3.0092,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.648000Z",
"spacegroup": 62
},
{
"id": "mp-1110849",
"created_at": "2022-09-04T14:48:31.366787Z",
"structure_string": "K2 Pr1 Ag1 F6\n1.0\n0.000000 4.724764 4.724764\n4.724764 0.000000 4.724764\n4.724764 4.724764 0.000000\nK Pr Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.742011 0.257989 0.257989 F\n0.257989 0.257989 0.742011 F\n0.257989 0.742011 0.742011 F\n0.257989 0.742011 0.257989 F\n0.742011 0.257989 0.742011 F\n0.742011 0.742011 0.257989 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Pr",
"Ag",
"F"
],
"chemical_system": "Ag-F-K-Pr",
"density": 3.471208989577904,
"density_atomic": 0.047405599450502496,
"volume": 210.94554474395537,
"volume_molar": 12.703437631429773,
"formula_full": "K2 Pr1 Ag1 F6",
"formula_reduced": "K2PrAgF6",
"formula_anonymous": "ABC2D6",
"energy": -52.13621493,
"energy_per_atom": -5.213621493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.36421493,
"band_gap": 2.5361,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:58.217000Z",
"spacegroup": 225
}
]
}