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{
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{
"id": "mp-1043537",
"created_at": "2022-09-04T14:47:25.648810Z",
"structure_string": "Zn4 Fe4 Si16 O40\n1.0\n7.335428 0.000000 0.000000\n0.000000 7.335428 0.000000\n0.000000 0.000000 14.929191\nZn Fe Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.567411 Fe\n0.000000 0.500000 0.932589 Fe\n0.000000 0.500000 0.432589 Fe\n0.500000 0.000000 0.067411 Fe\n0.157959 0.240090 0.645211 Si\n0.842041 0.759910 0.645211 Si\n0.240090 0.157959 0.854789 Si\n0.740090 0.342041 0.645211 Si\n0.259910 0.657959 0.645211 Si\n0.342041 0.740090 0.854789 Si\n0.657959 0.259910 0.854789 Si\n0.759910 0.842041 0.854789 Si\n0.342041 0.259910 0.354789 Si\n0.657959 0.740090 0.354789 Si\n0.259910 0.342041 0.145211 Si\n0.759910 0.157959 0.354789 Si\n0.240090 0.842041 0.354789 Si\n0.157959 0.759910 0.145211 Si\n0.842041 0.240090 0.145211 Si\n0.740090 0.657959 0.145211 Si\n0.229429 0.085788 0.575757 O\n0.770571 0.914212 0.575757 O\n0.085788 0.229429 0.924243 O\n0.585788 0.270571 0.575757 O\n0.414212 0.729429 0.575757 O\n0.270571 0.585788 0.924243 O\n0.729429 0.414212 0.924243 O\n0.914212 0.770571 0.924243 O\n0.270571 0.414212 0.424243 O\n0.729429 0.585788 0.424243 O\n0.414212 0.270571 0.075757 O\n0.914212 0.229429 0.424243 O\n0.085788 0.770571 0.424243 O\n0.229429 0.914212 0.075757 O\n0.770571 0.085788 0.075757 O\n0.252159 0.060699 0.373906 O\n0.585788 0.729429 0.075757 O\n0.752159 0.560699 0.626094 O\n0.439301 0.247841 0.873906 O\n0.939301 0.252159 0.626094 O\n0.060699 0.747841 0.626094 O\n0.252159 0.939301 0.873906 O\n0.747841 0.060699 0.873906 O\n0.560699 0.752159 0.873906 O\n0.691045 0.691045 0.250000 O\n0.808955 0.191045 0.250000 O\n0.191045 0.808955 0.250000 O\n0.308955 0.308955 0.250000 O\n0.808955 0.808955 0.750000 O\n0.691045 0.308955 0.750000 O\n0.308955 0.691045 0.750000 O\n0.191045 0.191045 0.750000 O\n0.939301 0.747841 0.126094 O\n0.752159 0.439301 0.126094 O\n0.247841 0.560699 0.126094 O\n0.439301 0.752159 0.373906 O\n0.560699 0.247841 0.373906 O\n0.060699 0.252159 0.126094 O\n0.747841 0.939301 0.373906 O\n0.247841 0.439301 0.626094 O\n",
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"elements": [
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],
"chemical_system": "Fe-O-Si-Zn",
"density": 3.254362694216708,
"density_atomic": 0.07966962670977853,
"volume": 803.3174327920472,
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"formula_full": "Zn4 Fe4 Si16 O40",
"formula_reduced": "ZnFe(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -503.15630391,
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"band_gap": 3.3825000000000003,
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"updated_at": "2021-11-28T01:38:04.879000Z",
"spacegroup": 130
},
{
"id": "mp-1043530",
"created_at": "2022-09-04T14:44:24.516986Z",
"structure_string": "Mg4 Fe4 Ge8 O24\n1.0\n9.175838 0.000000 0.000000\n0.000000 5.465324 0.000000\n0.000000 2.474279 9.608841\nMg Fe Ge O\n4 4 8 24\ndirect\n0.487753 0.552469 0.242560 Mg\n0.987753 0.947531 0.757440 Mg\n0.512247 0.447531 0.757440 Mg\n0.012247 0.052469 0.242560 Mg\n0.655084 0.044523 0.246261 Fe\n0.155084 0.455477 0.753739 Fe\n0.344916 0.955477 0.753739 Fe\n0.844916 0.544523 0.246261 Fe\n0.338512 0.177722 0.054979 Ge\n0.838512 0.322278 0.945021 Ge\n0.661488 0.822278 0.945021 Ge\n0.161488 0.677722 0.054979 Ge\n0.343781 0.749794 0.457506 Ge\n0.843781 0.750206 0.542494 Ge\n0.656219 0.250206 0.542494 Ge\n0.156219 0.249794 0.457506 Ge\n0.290544 0.485529 0.387698 O\n0.790544 0.014471 0.612302 O\n0.709456 0.514471 0.612302 O\n0.209456 0.985529 0.387698 O\n0.320910 0.832622 0.109227 O\n0.820910 0.667378 0.890773 O\n0.679090 0.167378 0.890773 O\n0.179090 0.332622 0.109227 O\n0.992766 0.303120 0.366949 O\n0.492766 0.196880 0.633051 O\n0.007234 0.696880 0.633051 O\n0.507234 0.803120 0.366949 O\n0.017531 0.775717 0.140262 O\n0.517531 0.724283 0.859738 O\n0.982469 0.224283 0.859738 O\n0.482469 0.275717 0.140262 O\n0.338917 0.251172 0.871116 O\n0.838917 0.248828 0.128884 O\n0.661083 0.748828 0.128884 O\n0.161083 0.751172 0.871116 O\n0.346731 0.671699 0.639338 O\n0.846731 0.828301 0.360662 O\n0.653269 0.328301 0.360662 O\n0.153269 0.171699 0.639338 O\n",
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],
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"density_atomic": 0.0830094112370173,
"volume": 481.87307202779385,
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"formula_full": "Mg4 Fe4 Ge8 O24",
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"updated_at": "2021-11-28T01:36:40.444000Z",
"spacegroup": 14
},
{
"id": "mp-1043529",
"created_at": "2022-09-04T14:46:11.977363Z",
"structure_string": "Mg2 Mn6 P8 O28\n1.0\n7.632829 0.000000 0.000000\n0.000000 7.538930 0.000000\n0.000000 3.704383 9.014519\nMg Mn P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.120960 0.806804 0.527242 Mn\n0.620960 0.193196 0.972758 Mn\n0.879040 0.193196 0.472758 Mn\n0.379040 0.806804 0.027242 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.918700 0.407632 0.706281 P\n0.418700 0.592368 0.793719 P\n0.081300 0.592368 0.293719 P\n0.581300 0.407632 0.206281 P\n0.208953 0.141859 0.684758 P\n0.708953 0.858141 0.815242 P\n0.791047 0.858141 0.315242 P\n0.291047 0.141859 0.184758 P\n0.380997 0.212196 0.599897 O\n0.880997 0.787804 0.900103 O\n0.619003 0.787804 0.400103 O\n0.119003 0.212196 0.099897 O\n0.380965 0.719370 0.627875 O\n0.880965 0.280630 0.872125 O\n0.619035 0.280630 0.372125 O\n0.119035 0.719370 0.127875 O\n0.781434 0.385224 0.599889 O\n0.281434 0.614776 0.900111 O\n0.218566 0.614776 0.400111 O\n0.718566 0.385224 0.099889 O\n0.104086 0.334905 0.666339 O\n0.604086 0.665095 0.833661 O\n0.895914 0.665095 0.333661 O\n0.395914 0.334905 0.166339 O\n0.537036 0.608259 0.196641 O\n0.037036 0.391741 0.303359 O\n0.462964 0.391741 0.803359 O\n0.962964 0.608259 0.696641 O\n0.779890 0.972537 0.147946 O\n0.279890 0.027463 0.352054 O\n0.220110 0.027463 0.852054 O\n0.720110 0.972537 0.647946 O\n0.404483 0.038193 0.108460 O\n0.904483 0.961807 0.391540 O\n0.595517 0.961807 0.891540 O\n0.095517 0.038193 0.608460 O\n",
"nsites": 44,
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"elements": [
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"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 3.4381138478737707,
"density_atomic": 0.08482324333833786,
"volume": 518.7257438918651,
"volume_molar": 7.099635103528459,
"formula_full": "Mg2 Mn6 P8 O28",
"formula_reduced": "MgMn3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -355.31819104,
"energy_per_atom": -8.075413432727272,
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"updated_at": "2021-11-28T01:37:29.307000Z",
"spacegroup": 14
},
{
"id": "mp-1043526",
"created_at": "2022-09-04T14:42:26.525025Z",
"structure_string": "Mg4 Cr4 Si16 O40\n1.0\n7.344174 0.000000 0.000000\n0.000000 7.344174 0.000000\n0.000000 0.000000 14.920639\nMg Cr Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.570582 Cr\n0.000000 0.500000 0.929418 Cr\n0.000000 0.500000 0.429418 Cr\n0.500000 0.000000 0.070582 Cr\n0.161819 0.241738 0.644785 Si\n0.838181 0.758262 0.644785 Si\n0.241738 0.161819 0.855215 Si\n0.741738 0.338181 0.644785 Si\n0.258262 0.661819 0.644785 Si\n0.338181 0.741738 0.855215 Si\n0.661819 0.258262 0.855215 Si\n0.758262 0.838181 0.855215 Si\n0.338181 0.258262 0.355215 Si\n0.661819 0.741738 0.355215 Si\n0.258262 0.338181 0.144785 Si\n0.758262 0.161819 0.355215 Si\n0.241738 0.838181 0.355215 Si\n0.161819 0.758262 0.144785 Si\n0.838181 0.241738 0.144785 Si\n0.741738 0.661819 0.144785 Si\n0.231249 0.087212 0.575614 O\n0.768751 0.912788 0.575614 O\n0.087212 0.231249 0.924386 O\n0.587212 0.268751 0.575614 O\n0.412788 0.731249 0.575614 O\n0.268751 0.587212 0.924386 O\n0.731249 0.412788 0.924386 O\n0.912788 0.768751 0.924386 O\n0.268751 0.412788 0.424386 O\n0.731249 0.587212 0.424386 O\n0.412788 0.268751 0.075614 O\n0.912788 0.231249 0.424386 O\n0.087212 0.768751 0.424386 O\n0.231249 0.912788 0.075614 O\n0.768751 0.087212 0.075614 O\n0.251626 0.057384 0.374952 O\n0.587212 0.731249 0.075614 O\n0.751626 0.557384 0.625048 O\n0.442616 0.248374 0.874952 O\n0.942616 0.251626 0.625048 O\n0.057384 0.748374 0.625048 O\n0.251626 0.942616 0.874952 O\n0.748374 0.057384 0.874952 O\n0.557384 0.751626 0.874952 O\n0.696273 0.696273 0.250000 O\n0.803727 0.196273 0.250000 O\n0.196273 0.803727 0.250000 O\n0.303727 0.303727 0.250000 O\n0.803727 0.803727 0.750000 O\n0.696273 0.303727 0.750000 O\n0.303727 0.696273 0.750000 O\n0.196273 0.196273 0.750000 O\n0.942616 0.748374 0.125048 O\n0.751626 0.442616 0.125048 O\n0.248374 0.557384 0.125048 O\n0.442616 0.751626 0.374952 O\n0.557384 0.248374 0.374952 O\n0.057384 0.251626 0.125048 O\n0.748374 0.942616 0.374952 O\n0.248374 0.442616 0.625048 O\n",
"nsites": 64,
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"elements": [
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],
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"volume": 804.7728904685812,
"volume_molar": 7.572586915990405,
"formula_full": "Mg4 Cr4 Si16 O40",
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"energy": -525.01419665,
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"updated_at": "2021-11-28T01:35:48.451000Z",
"spacegroup": 130
},
{
"id": "mp-1043525",
"created_at": "2022-09-04T14:46:26.970450Z",
"structure_string": "Mg4 Mn4 Si16 O40\n1.0\n7.392686 0.000000 0.000000\n0.000000 7.392686 0.000000\n0.000000 0.000000 14.880247\nMg Mn Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.562997 Mn\n0.000000 0.500000 0.937003 Mn\n0.000000 0.500000 0.437003 Mn\n0.500000 0.000000 0.062997 Mn\n0.158000 0.240519 0.645057 Si\n0.842000 0.759481 0.645057 Si\n0.240519 0.158000 0.854943 Si\n0.740519 0.342000 0.645057 Si\n0.259481 0.658000 0.645057 Si\n0.342000 0.740519 0.854943 Si\n0.658000 0.259481 0.854943 Si\n0.759481 0.842000 0.854943 Si\n0.342000 0.259481 0.354943 Si\n0.658000 0.740519 0.354943 Si\n0.259481 0.342000 0.145057 Si\n0.759481 0.158000 0.354943 Si\n0.240519 0.842000 0.354943 Si\n0.158000 0.759481 0.145057 Si\n0.842000 0.240519 0.145057 Si\n0.740519 0.658000 0.145057 Si\n0.225517 0.087360 0.575276 O\n0.774483 0.912640 0.575276 O\n0.087360 0.225517 0.924724 O\n0.587360 0.274483 0.575276 O\n0.412640 0.725517 0.575276 O\n0.274483 0.587360 0.924724 O\n0.725517 0.412640 0.924724 O\n0.912640 0.774483 0.924724 O\n0.274483 0.412640 0.424724 O\n0.725517 0.587360 0.424724 O\n0.412640 0.274483 0.075276 O\n0.912640 0.225517 0.424724 O\n0.087360 0.774483 0.424724 O\n0.225517 0.912640 0.075276 O\n0.774483 0.087360 0.075276 O\n0.255034 0.060448 0.374450 O\n0.587360 0.725517 0.075276 O\n0.755034 0.560448 0.625550 O\n0.439552 0.244966 0.874450 O\n0.939552 0.255034 0.625550 O\n0.060448 0.744966 0.625550 O\n0.255034 0.939552 0.874450 O\n0.744966 0.060448 0.874450 O\n0.560448 0.755034 0.874450 O\n0.692866 0.692866 0.250000 O\n0.807134 0.192866 0.250000 O\n0.192866 0.807134 0.250000 O\n0.307134 0.307134 0.250000 O\n0.807134 0.807134 0.750000 O\n0.692866 0.307134 0.750000 O\n0.307134 0.692866 0.750000 O\n0.192866 0.192866 0.750000 O\n0.939552 0.744966 0.125550 O\n0.755034 0.439552 0.125550 O\n0.244966 0.560448 0.125550 O\n0.439552 0.755034 0.374450 O\n0.560448 0.244966 0.374450 O\n0.060448 0.255034 0.125550 O\n0.744966 0.939552 0.374450 O\n0.244966 0.439552 0.625550 O\n",
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],
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"volume": 813.2323766597434,
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"formula_full": "Mg4 Mn4 Si16 O40",
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},
{
"id": "mp-1043524",
"created_at": "2022-09-04T14:42:49.909767Z",
"structure_string": "Sr4 Al2 Cu4 Ni2 O14\n1.0\n5.173080 -0.000477 -1.192126\n-0.283670 5.265490 -1.226516\n0.057437 0.027803 12.056010\nSr Al Cu Ni O\n4 2 4 2 14\ndirect\n0.338877 0.335452 0.698829 Sr\n0.640680 0.664758 0.301889 Sr\n0.838721 0.863467 0.698753 Sr\n0.140718 0.136845 0.301856 Sr\n0.984998 0.000989 0.000408 Al\n0.485131 0.500071 0.000440 Al\n0.923808 0.442311 0.881322 Cu\n0.042913 0.558938 0.119454 Cu\n0.423910 0.939779 0.881651 Cu\n0.543083 0.060973 0.119752 Cu\n0.278654 0.678703 0.500254 Ni\n0.778952 0.321692 0.500205 Ni\n0.138045 0.358049 0.500284 O\n0.637314 0.642414 0.500296 O\n0.250960 0.268199 0.892523 O\n0.359255 0.732522 0.108361 O\n0.750899 0.125212 0.892505 O\n0.859339 0.876144 0.108342 O\n0.603125 0.621141 0.889515 O\n0.714319 0.379545 0.111388 O\n0.102853 0.769034 0.889504 O\n0.214264 0.232334 0.111361 O\n0.295041 0.859174 0.652312 O\n0.643568 0.141399 0.347747 O\n0.795777 0.293887 0.652787 O\n0.143040 0.707001 0.347944 O\n",
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"elements": [
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],
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"formula_full": "Sr4 Al2 Cu4 Ni2 O14",
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},
{
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"id": "mp-1043509",
"created_at": "2022-09-04T14:46:22.211901Z",
"structure_string": "Zn4 Co4 Si16 O40\n1.0\n7.305775 0.000000 0.000000\n0.000000 7.305775 0.000000\n0.000000 0.000000 14.941981\nZn Co Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.570527 Co\n0.000000 0.500000 0.929473 Co\n0.000000 0.500000 0.429473 Co\n0.500000 0.000000 0.070527 Co\n0.160852 0.240184 0.645001 Si\n0.839148 0.759816 0.645001 Si\n0.240184 0.160852 0.854999 Si\n0.740184 0.339148 0.645001 Si\n0.259816 0.660852 0.645001 Si\n0.339148 0.740184 0.854999 Si\n0.660852 0.259816 0.854999 Si\n0.759816 0.839148 0.854999 Si\n0.339148 0.259816 0.354999 Si\n0.660852 0.740184 0.354999 Si\n0.259816 0.339148 0.145001 Si\n0.759816 0.160852 0.354999 Si\n0.240184 0.839148 0.354999 Si\n0.160852 0.759816 0.145001 Si\n0.839148 0.240184 0.145001 Si\n0.740184 0.660852 0.145001 Si\n0.233079 0.085706 0.575779 O\n0.766921 0.914294 0.575779 O\n0.085706 0.233079 0.924221 O\n0.585706 0.266921 0.575779 O\n0.414294 0.733079 0.575779 O\n0.266921 0.585706 0.924221 O\n0.733079 0.414294 0.924221 O\n0.914294 0.766921 0.924221 O\n0.266921 0.414294 0.424221 O\n0.733079 0.585706 0.424221 O\n0.414294 0.266921 0.075779 O\n0.914294 0.233079 0.424221 O\n0.085706 0.766921 0.424221 O\n0.233079 0.914294 0.075779 O\n0.766921 0.085706 0.075779 O\n0.252204 0.058444 0.374080 O\n0.585706 0.733079 0.075779 O\n0.752204 0.558444 0.625920 O\n0.441556 0.247796 0.874080 O\n0.941556 0.252204 0.625920 O\n0.058444 0.747796 0.625920 O\n0.252204 0.941556 0.874080 O\n0.747796 0.058444 0.874080 O\n0.558444 0.752204 0.874080 O\n0.694717 0.694717 0.250000 O\n0.805283 0.194717 0.250000 O\n0.194717 0.805283 0.250000 O\n0.305283 0.305283 0.250000 O\n0.805283 0.805283 0.750000 O\n0.694717 0.305283 0.750000 O\n0.305283 0.694717 0.750000 O\n0.194717 0.194717 0.750000 O\n0.941556 0.747796 0.125920 O\n0.752204 0.441556 0.125920 O\n0.247796 0.558444 0.125920 O\n0.441556 0.752204 0.374080 O\n0.558444 0.247796 0.374080 O\n0.058444 0.252204 0.125920 O\n0.747796 0.941556 0.374080 O\n0.247796 0.441556 0.625920 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Zn",
"Co",
"Si",
"O"
],
"chemical_system": "Co-O-Si-Zn",
"density": 3.3037460098511398,
"density_atomic": 0.08024892223173463,
"volume": 797.51849894242,
"volume_molar": 7.504326030211195,
"formula_full": "Zn4 Co4 Si16 O40",
"formula_reduced": "ZnCo(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -494.22042667,
"energy_per_atom": -7.72219416671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.18842667,
"band_gap": 2.5827000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0752021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.490000Z",
"spacegroup": 130
}
]
}