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{
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{
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{
"id": "mp-14367",
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"structure_string": "As4 P4 O20\n1.0\n4.611447 0.000000 0.000000\n0.000000 8.352005 0.000000\n0.000000 0.000000 8.560618\nAs P O\n4 4 20\ndirect\n0.623539 0.349302 0.598841 As\n0.123539 0.150698 0.401159 As\n0.376461 0.849302 0.901159 As\n0.876461 0.650698 0.098841 As\n0.615298 0.966409 0.215889 P\n0.115298 0.533591 0.784111 P\n0.384702 0.466409 0.284111 P\n0.884702 0.033591 0.715889 P\n0.045452 0.503252 0.960681 O\n0.545452 0.996748 0.039319 O\n0.954548 0.003252 0.539319 O\n0.454548 0.496748 0.460681 O\n0.210139 0.710255 0.751920 O\n0.710139 0.789745 0.248080 O\n0.789861 0.210255 0.748080 O\n0.289861 0.289745 0.251920 O\n0.905173 0.319779 0.455353 O\n0.405173 0.180221 0.544647 O\n0.094827 0.819779 0.044647 O\n0.594827 0.680221 0.955353 O\n0.150499 0.594137 0.251535 O\n0.650499 0.905863 0.748465 O\n0.849501 0.094137 0.248465 O\n0.349501 0.405863 0.751535 O\n0.655682 0.481369 0.177411 O\n0.155682 0.018631 0.822589 O\n0.344318 0.981369 0.322589 O\n0.844318 0.518631 0.677411 O\n",
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"formula_full": "As4 P4 O20",
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},
{
"id": "mp-1212105",
"created_at": "2022-09-04T14:39:18.219074Z",
"structure_string": "Ho1 Al3 B4 O12\n1.0\n3.634556 -4.675153 0.000000\n3.634556 4.675153 0.000000\n-2.379124 0.000000 5.422805\nHo Al B O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 Ho\n0.055288 0.944712 0.500000 Al\n0.944712 0.500000 0.055288 Al\n0.500000 0.055288 0.944712 Al\n0.443507 0.556493 0.000000 B\n0.556493 0.000000 0.443507 B\n0.000000 0.443507 0.556493 B\n0.000000 0.000000 0.000000 B\n0.280074 0.528257 0.128953 O\n0.528257 0.128953 0.280074 O\n0.719926 0.871047 0.471743 O\n0.128953 0.280074 0.528257 O\n0.471743 0.719926 0.871047 O\n0.871047 0.471743 0.719926 O\n0.851285 0.148715 0.000000 O\n0.148715 0.000000 0.851285 O\n0.000000 0.851285 0.148715 O\n0.591849 0.408151 0.000000 O\n0.408151 0.000000 0.591849 O\n0.000000 0.591849 0.408151 O\n",
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"formula_full": "Ho1 Al3 B4 O12",
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{
"id": "mp-1210299",
"created_at": "2022-09-04T14:39:18.222791Z",
"structure_string": "Rb4 Be4 Cu2 O12 F16\n1.0\n-6.016978 0.000000 1.397176\n-0.031895 0.000000 -8.445573\n0.000000 -11.680376 0.000000\nRb Be Cu O F\n4 4 2 12 16\ndirect\n0.839169 0.607454 0.144203 Rb\n0.160831 0.392546 0.855797 Rb\n0.160831 0.892546 0.644203 Rb\n0.839169 0.107454 0.355797 Rb\n0.745522 0.605233 0.843292 Be\n0.254478 0.394767 0.156708 Be\n0.254478 0.894767 0.343292 Be\n0.745522 0.105233 0.656708 Be\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.341217 0.861828 0.895702 O\n0.658783 0.138172 0.104298 O\n0.658783 0.638172 0.395702 O\n0.341217 0.361828 0.604298 O\n0.411573 0.615247 0.615970 O\n0.588427 0.384753 0.384030 O\n0.588427 0.884753 0.115970 O\n0.411573 0.115247 0.884030 O\n0.830511 0.994472 0.927524 O\n0.169489 0.005528 0.072476 O\n0.169489 0.505528 0.427524 O\n0.830511 0.494472 0.572476 O\n0.525853 0.643051 0.799520 F\n0.474147 0.356949 0.200480 F\n0.474147 0.856949 0.299520 F\n0.525853 0.143051 0.700480 F\n0.720787 0.957079 0.578599 F\n0.279213 0.042921 0.421401 F\n0.279213 0.542921 0.078599 F\n0.720787 0.457079 0.921401 F\n0.876401 0.757775 0.919502 F\n0.123599 0.242225 0.080498 F\n0.123599 0.742225 0.419502 F\n0.876401 0.257775 0.580498 F\n0.905589 0.591622 0.738910 F\n0.094411 0.408378 0.261090 F\n0.094411 0.908378 0.238910 F\n0.905589 0.091622 0.761090 F\n",
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"formula_full": "Rb4 Be4 Cu2 O12 F16",
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{
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"created_at": "2022-09-04T14:39:18.232569Z",
"structure_string": "Ce2 Bi1 O2\n1.0\n-2.016579 2.016579 6.521872\n2.016579 -2.016579 6.521872\n2.016579 2.016579 -6.521872\nCe Bi O\n2 1 2\ndirect\n0.658502 0.658502 0.000000 Ce\n0.341498 0.341498 0.000000 Ce\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
"id": "mp-756173",
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"structure_string": "Li10 Fe2 S8\n1.0\n5.870959 0.000000 0.000000\n0.000000 7.830569 0.000000\n0.000000 0.000000 7.942456\nLi Fe S\n10 2 8\ndirect\n0.253335 0.757481 0.787636 Li\n0.253335 0.242519 0.787636 Li\n0.796213 0.500000 0.000000 Li\n0.253335 0.757481 0.212364 Li\n0.253335 0.242519 0.212364 Li\n0.746665 0.742519 0.287636 Li\n0.746665 0.257481 0.287636 Li\n0.203787 0.000000 0.500000 Li\n0.746665 0.742519 0.712364 Li\n0.746665 0.257481 0.712364 Li\n0.771445 0.000000 0.000000 Fe\n0.228555 0.500000 0.500000 Fe\n0.984045 0.000000 0.760740 S\n0.557087 0.755893 0.000000 S\n0.557087 0.244107 0.000000 S\n0.984045 0.000000 0.239260 S\n0.015955 0.500000 0.260740 S\n0.442913 0.744107 0.500000 S\n0.442913 0.255893 0.500000 S\n0.015955 0.500000 0.739260 S\n",
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"formula_full": "Li10 Fe2 S8",
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{
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"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.760971 -0.000113 0.815849\n0.510107 9.958272 -1.726385\n-2.775452 -0.087903 9.394894\nLi Mn Co O\n10 4 2 16\ndirect\n0.499984 0.250165 0.999745 Li\n0.000007 0.249796 0.500250 Li\n0.500079 0.137940 0.255055 Li\n0.999984 0.140398 0.756684 Li\n0.000055 0.359796 0.243020 Li\n0.499907 0.361909 0.745087 Li\n0.499897 0.625043 0.245418 Li\n0.000019 0.626524 0.745995 Li\n0.000005 0.873399 0.253984 Li\n0.500092 0.875007 0.754550 Li\n0.500048 0.004692 0.506028 Mn\n0.499825 0.495256 0.493962 Mn\n0.000209 0.009249 0.006867 Mn\n0.000020 0.490831 0.993126 Mn\n0.999986 0.749947 0.499988 Co\n0.499973 0.750094 0.999996 Co\n0.000063 0.173368 0.121486 O\n0.500020 0.168840 0.621023 O\n0.499995 0.331087 0.379072 O\n0.999915 0.326787 0.878525 O\n0.499917 0.445663 0.106733 O\n0.999952 0.449498 0.607035 O\n0.000068 0.050346 0.393046 O\n0.500083 0.054474 0.893248 O\n0.999893 0.681687 0.113837 O\n0.499977 0.687660 0.606257 O\n0.500006 0.812149 0.393755 O\n0.000059 0.818465 0.886180 O\n0.500041 0.941707 0.114562 O\n0.000038 0.931173 0.609408 O\n0.999961 0.568598 0.390654 O\n0.499924 0.558452 0.885423 O\n",
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"formula_full": "Li10 Mn4 Co2 O16",
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"energy": -213.72605819,
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{
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{
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{
"id": "mp-1232307",
"created_at": "2022-09-04T14:39:18.252671Z",
"structure_string": "Y8 Mg4 Se16\n1.0\n7.636404 0.000000 0.000000\n0.000000 8.266814 0.000000\n0.000000 0.000000 12.047746\nY Mg Se\n8 4 16\ndirect\n0.750000 0.052078 0.314193 Y\n0.250000 0.947922 0.685807 Y\n0.250000 0.447922 0.814193 Y\n0.750000 0.552078 0.185807 Y\n0.250000 0.066367 0.018835 Y\n0.750000 0.933633 0.981165 Y\n0.750000 0.433633 0.518835 Y\n0.250000 0.566367 0.481165 Y\n0.250000 0.181793 0.407464 Mg\n0.750000 0.818207 0.592536 Mg\n0.750000 0.318207 0.907464 Mg\n0.250000 0.681793 0.092536 Mg\n0.499253 0.127044 0.842230 Se\n0.500747 0.872956 0.157770 Se\n0.500747 0.372956 0.342230 Se\n0.499253 0.627044 0.657770 Se\n0.000747 0.627044 0.657770 Se\n0.999253 0.372956 0.342230 Se\n0.999253 0.872956 0.157770 Se\n0.000747 0.127044 0.842230 Se\n0.250000 0.891542 0.450408 Se\n0.750000 0.108458 0.549592 Se\n0.750000 0.608458 0.950408 Se\n0.250000 0.391542 0.049592 Se\n0.750000 0.227678 0.112187 Se\n0.250000 0.772322 0.887813 Se\n0.250000 0.272322 0.612187 Se\n0.750000 0.727678 0.387813 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Y",
"density": 4.523448794578202,
"density_atomic": 0.036815030599490796,
"volume": 760.5589223763209,
"volume_molar": 16.357831738657563,
"formula_full": "Y8 Mg4 Se16",
"formula_reduced": "Y2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -162.99878135,
"energy_per_atom": -5.821385048214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.44678135,
"band_gap": 1.0835,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.301000Z",
"spacegroup": 62
},
{
"id": "mp-556343",
"created_at": "2022-09-04T14:39:18.244856Z",
"structure_string": "Sr8 Ga8 B8 O32\n1.0\n5.878729 0.000000 0.000000\n0.000000 8.998933 0.000000\n0.000000 0.000000 15.580930\nSr Ga B O\n8 8 8 32\ndirect\n0.392088 0.884263 0.649988 Sr\n0.607912 0.384263 0.149988 Sr\n0.607912 0.115737 0.350012 Sr\n0.892088 0.884263 0.850012 Sr\n0.107912 0.384263 0.350012 Sr\n0.392088 0.615737 0.850012 Sr\n0.892088 0.615737 0.649988 Sr\n0.107912 0.115737 0.149988 Sr\n0.367537 0.760718 0.050531 Ga\n0.132463 0.239282 0.550531 Ga\n0.867537 0.739282 0.050531 Ga\n0.632463 0.239282 0.949469 Ga\n0.632463 0.260718 0.550531 Ga\n0.867537 0.760718 0.449469 Ga\n0.367537 0.739282 0.449469 Ga\n0.132463 0.260718 0.949469 Ga\n0.128283 0.519144 0.143230 B\n0.371717 0.019144 0.856770 B\n0.871717 0.480856 0.856770 B\n0.871717 0.019144 0.643230 B\n0.628283 0.519144 0.356770 B\n0.128283 0.980856 0.356770 B\n0.628283 0.980856 0.143230 B\n0.371717 0.480856 0.643230 B\n0.585661 0.071541 0.881885 O\n0.914339 0.928459 0.381885 O\n0.327942 0.905087 0.377604 O\n0.356979 0.610560 0.689283 O\n0.585661 0.428459 0.618115 O\n0.672058 0.094913 0.622396 O\n0.615471 0.774667 0.519768 O\n0.643021 0.110560 0.189283 O\n0.172058 0.405087 0.622396 O\n0.115471 0.725333 0.519768 O\n0.914339 0.571541 0.118115 O\n0.884529 0.225333 0.019768 O\n0.115471 0.774667 0.980232 O\n0.884529 0.274667 0.480232 O\n0.856979 0.889440 0.689283 O\n0.414339 0.571541 0.381885 O\n0.356979 0.889440 0.810717 O\n0.143021 0.110560 0.310717 O\n0.384529 0.225333 0.480232 O\n0.085661 0.428459 0.881885 O\n0.172058 0.094913 0.877604 O\n0.827942 0.905087 0.122396 O\n0.672058 0.405087 0.877604 O\n0.856979 0.610560 0.810717 O\n0.143021 0.389440 0.189283 O\n0.615471 0.725333 0.980232 O\n0.085661 0.071541 0.618115 O\n0.643021 0.389440 0.310717 O\n0.827942 0.594913 0.377604 O\n0.327942 0.594913 0.122396 O\n0.414339 0.928459 0.118115 O\n0.384529 0.274667 0.019768 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Sr",
"Ga",
"B",
"O"
],
"chemical_system": "B-Ga-O-Sr",
"density": 3.741475713397024,
"density_atomic": 0.06793916295553999,
"volume": 824.2668523403345,
"volume_molar": 8.864019658206482,
"formula_full": "Sr8 Ga8 B8 O32",
"formula_reduced": "SrGaBO4",
"formula_anonymous": "ABCD4",
"energy": -411.78464027,
"energy_per_atom": -7.353297147678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.80064027,
"band_gap": 3.8463,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.061000Z",
"spacegroup": 56
}
]
}