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{
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{
"id": "mp-1094612",
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"structure_string": "Mg5 Ga1\n1.0\n1.555165 5.938178 0.000000\n-1.555165 5.938178 0.000000\n0.000000 1.682214 7.030164\nMg Ga\n5 1\ndirect\n0.001899 0.001899 0.004078 Mg\n0.331171 0.331171 0.331631 Mg\n0.946937 0.946937 0.605700 Mg\n0.667204 0.667204 0.663955 Mg\n0.276006 0.276006 0.948461 Mg\n0.610115 0.610115 0.279508 Ga\n",
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{
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"structure_string": "Y2 Mg12 Ga2\n1.0\n5.080856 0.000000 0.000000\n0.000000 6.134287 0.000000\n0.000000 0.000000 11.896603\nY Mg Ga\n2 12 2\ndirect\n0.500000 0.500000 0.682289 Y\n0.500000 0.000000 0.182289 Y\n0.500000 0.752516 0.929470 Mg\n0.500000 0.247484 0.929470 Mg\n0.000000 0.249477 0.574937 Mg\n0.000000 0.750523 0.574937 Mg\n0.000000 0.500000 0.841619 Mg\n0.000000 0.000000 0.811071 Mg\n0.500000 0.252516 0.429470 Mg\n0.500000 0.747484 0.429470 Mg\n0.000000 0.749477 0.074937 Mg\n0.000000 0.250523 0.074937 Mg\n0.000000 0.000000 0.341619 Mg\n0.000000 0.500000 0.311071 Mg\n0.500000 0.000000 0.656203 Ga\n0.500000 0.500000 0.156203 Ga\n",
"nsites": 16,
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"elements": [
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],
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"volume": 370.78652826909064,
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"formula_full": "Y2 Mg12 Ga2",
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"spacegroup": 38
},
{
"id": "mp-1181610",
"created_at": "2022-09-04T14:47:59.704425Z",
"structure_string": "K8 Mo4 Se8 O44\n1.0\n12.341252 0.000000 0.000000\n0.000000 9.424881 0.000000\n0.000000 4.138160 9.994271\nK Mo Se O\n8 4 8 44\ndirect\n0.852480 0.624725 0.674694 K\n0.352480 0.875275 0.325306 K\n0.147520 0.375275 0.325306 K\n0.647520 0.124725 0.674694 K\n0.141668 0.957881 0.745998 K\n0.641668 0.542119 0.254002 K\n0.858332 0.042119 0.254002 K\n0.358332 0.457881 0.745998 K\n0.151774 0.142093 0.064807 Mo\n0.651774 0.357907 0.935193 Mo\n0.848226 0.857907 0.935193 Mo\n0.348226 0.642093 0.064807 Mo\n0.128780 0.522513 0.906999 Se\n0.628780 0.977487 0.093001 Se\n0.871220 0.477487 0.093001 Se\n0.371220 0.022513 0.906999 Se\n0.115675 0.766280 0.165914 Se\n0.615675 0.733720 0.834086 Se\n0.884325 0.233720 0.834086 Se\n0.384325 0.266280 0.165914 Se\n0.793172 0.648373 0.063910 O\n0.293172 0.851627 0.936090 O\n0.206828 0.351627 0.936090 O\n0.706828 0.148373 0.063910 O\n0.755452 0.318089 0.787010 O\n0.255452 0.181911 0.212990 O\n0.244548 0.681911 0.212990 O\n0.744548 0.818089 0.787010 O\n0.643046 0.567828 0.789663 O\n0.143046 0.932172 0.210337 O\n0.356954 0.432172 0.210337 O\n0.856954 0.067828 0.789663 O\n0.897657 0.918036 0.058358 O\n0.397657 0.581964 0.941642 O\n0.102343 0.081964 0.941642 O\n0.602343 0.418036 0.058358 O\n0.180495 0.575762 0.032037 O\n0.680495 0.924238 0.967963 O\n0.819505 0.424238 0.967963 O\n0.319505 0.075762 0.032037 O\n0.960060 0.776035 0.885176 O\n0.460060 0.723965 0.114824 O\n0.039940 0.223965 0.114824 O\n0.539940 0.276035 0.885176 O\n0.180184 0.645474 0.760865 O\n0.680184 0.854526 0.239135 O\n0.819816 0.354526 0.239135 O\n0.319816 0.145474 0.760865 O\n0.958213 0.348999 0.705444 O\n0.458213 0.151001 0.294556 O\n0.041787 0.651001 0.294556 O\n0.541787 0.848999 0.705444 O\n0.067295 0.791503 0.504512 O\n0.567295 0.708497 0.495488 O\n0.932705 0.208497 0.495488 O\n0.432705 0.291503 0.504512 O\n0.906349 0.074087 0.517824 O\n0.406349 0.425913 0.482176 O\n0.093651 0.925913 0.482176 O\n0.593651 0.574087 0.517824 O\n0.835891 0.708371 0.363981 O\n0.335891 0.791629 0.636019 O\n0.164109 0.291629 0.636019 O\n0.664109 0.208371 0.363981 O\n",
"nsites": 64,
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"elements": [
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"O"
],
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"density": 2.9028816311126366,
"density_atomic": 0.05505461839809451,
"volume": 1162.481947240508,
"volume_molar": 10.938484245689425,
"formula_full": "K8 Mo4 Se8 O44",
"formula_reduced": "K2MoSe2O11",
"formula_anonymous": "AB2C2D11",
"energy": -362.72136556,
"energy_per_atom": -5.667521336875,
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"spacegroup": 14
},
{
"id": "mp-781030",
"created_at": "2022-09-04T14:47:59.422046Z",
"structure_string": "Li2 Fe2 Si6 O16\n1.0\n7.102275 0.000000 0.000000\n-1.006275 7.616455 0.000000\n-2.510902 -3.995770 6.118084\nLi Fe Si O\n2 2 6 16\ndirect\n0.125077 0.721124 0.266056 Li\n0.874923 0.278876 0.733944 Li\n0.642010 0.303696 0.457489 Fe\n0.357990 0.696304 0.542511 Fe\n0.705258 0.983852 0.227584 Si\n0.795216 0.443273 0.850672 Si\n0.761440 0.492636 0.151192 Si\n0.238560 0.507364 0.848808 Si\n0.204784 0.556727 0.149328 Si\n0.294742 0.016148 0.772416 Si\n0.808194 0.066842 0.100201 O\n0.740953 0.393868 0.309355 O\n0.449640 0.190935 0.081600 O\n0.339813 0.525939 0.289779 O\n0.954990 0.668647 0.088603 O\n0.751587 0.542676 0.461362 O\n0.813839 0.126702 0.269126 O\n0.715775 0.796230 0.735384 O\n0.284225 0.203770 0.264616 O\n0.186161 0.873298 0.730874 O\n0.248413 0.457324 0.538638 O\n0.045010 0.331353 0.911397 O\n0.660187 0.474061 0.710221 O\n0.550360 0.809065 0.918400 O\n0.259047 0.606132 0.690645 O\n0.191806 0.933158 0.899799 O\n",
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.759977366318057,
"density_atomic": 0.07856109856998825,
"volume": 330.95260215636125,
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"formula_full": "Li2 Fe2 Si6 O16",
"formula_reduced": "LiFeSi3O8",
"formula_anonymous": "ABC3D8",
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"updated_at": "2021-11-28T01:38:28.386000Z",
"spacegroup": 2
},
{
"id": "mp-3203",
"created_at": "2022-09-04T14:48:11.446788Z",
"structure_string": "Nd2 Ta2 O8\n1.0\n5.664192 0.000000 0.000000\n0.000000 5.281667 0.000000\n0.000000 0.650167 5.433255\nNd Ta O\n2 2 8\ndirect\n0.765060 0.000000 0.750000 Nd\n0.234940 0.000000 0.250000 Nd\n0.686264 0.500000 0.250000 Ta\n0.313736 0.500000 0.750000 Ta\n0.562712 0.275136 0.007312 O\n0.562712 0.724864 0.492688 O\n0.437288 0.724864 0.992688 O\n0.437288 0.275136 0.507312 O\n0.094778 0.744461 0.610906 O\n0.094778 0.255539 0.889094 O\n0.905222 0.255539 0.389094 O\n0.905222 0.744461 0.110906 O\n",
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"volume": 162.54329931036355,
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"formula_full": "Nd2 Ta2 O8",
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"formula_anonymous": "ABC4",
"energy": -116.97223780000002,
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"spacegroup": 13
},
{
"id": "mp-1315650",
"created_at": "2022-09-04T14:48:08.489812Z",
"structure_string": "Li4 Mn2 V6 O16\n1.0\n-2.990147 5.177029 0.000201\n-2.936970 -1.694611 9.778654\n2.953001 5.155619 0.018787\nLi Mn V O\n4 2 6 16\ndirect\n0.315393 0.564291 0.379535 Li\n0.804624 0.064298 0.380808 Li\n0.184385 0.935851 0.620640 Li\n0.695630 0.435733 0.619263 Li\n0.750179 0.749479 0.499572 Mn\n0.250842 0.250415 0.500373 Mn\n0.249607 0.750363 0.999406 V\n0.249464 0.250405 0.000182 V\n0.007998 0.499871 0.999008 V\n0.749751 0.249617 0.998973 V\n0.748499 0.749907 0.001270 V\n0.493510 0.999952 0.000502 V\n0.116378 0.637772 0.791575 O\n0.590916 0.136826 0.792410 O\n0.382457 0.862558 0.208501 O\n0.908701 0.362436 0.207883 O\n0.884323 0.857171 0.248196 O\n0.366595 0.357204 0.248650 O\n0.103643 0.635806 0.248301 O\n0.595643 0.135879 0.246878 O\n0.657283 0.635674 0.245881 O\n0.150028 0.135745 0.248673 O\n0.840045 0.864995 0.754847 O\n0.354544 0.363365 0.750297 O\n0.397413 0.863730 0.751019 O\n0.904258 0.364852 0.754296 O\n0.614958 0.642876 0.751306 O\n0.132929 0.142930 0.751761 O\n",
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{
"id": "mp-755761",
"created_at": "2022-09-04T14:48:05.530166Z",
"structure_string": "Fe6 O5 F7\n1.0\n9.255220 0.000000 0.000000\n0.000000 4.777459 0.000000\n0.000000 0.264657 4.779947\nFe O F\n6 5 7\ndirect\n0.000000 0.008312 0.991141 Fe\n0.349109 0.971720 0.009880 Fe\n0.650891 0.971720 0.009880 Fe\n0.158297 0.508388 0.485768 Fe\n0.841703 0.508388 0.485768 Fe\n0.500000 0.545499 0.501179 Fe\n0.500000 0.797110 0.798116 O\n0.000000 0.704916 0.290309 O\n0.327117 0.687788 0.315367 O\n0.672883 0.687788 0.315367 O\n0.000000 0.302859 0.691694 O\n0.163965 0.804944 0.801226 F\n0.836035 0.804944 0.801226 F\n0.330014 0.296967 0.705709 F\n0.669986 0.296967 0.705709 F\n0.166384 0.193749 0.188149 F\n0.833616 0.193749 0.188149 F\n0.500000 0.214194 0.215363 F\n",
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"formula_full": "Fe6 O5 F7",
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{
"id": "mp-1097506",
"created_at": "2022-09-04T14:48:10.455936Z",
"structure_string": "Li1 Cd1 In2\n1.0\n-5.700812 5.964056 8.443478\n5.700812 -5.964056 8.443478\n5.700812 5.964056 -8.443478\nLi Cd In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Cd\n0.000000 0.248840 0.248840 In\n0.000000 0.751160 0.751160 In\n",
"nsites": 4,
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{
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"structure_string": "Cs2 B6 H16\n1.0\n3.746742 -4.368983 0.000000\n3.746742 4.368983 0.000000\n0.000000 0.000000 9.121367\nCs B H\n2 6 16\ndirect\n0.322078 0.677922 0.750000 Cs\n0.677922 0.322078 0.250000 Cs\n0.897393 0.102607 0.750000 B\n0.102607 0.897393 0.250000 B\n0.722372 0.277628 0.651257 B\n0.277628 0.722372 0.348743 B\n0.722372 0.277628 0.848743 B\n0.277628 0.722372 0.151257 B\n0.854835 0.145165 0.905787 H\n0.145165 0.854835 0.094213 H\n0.854835 0.145165 0.594213 H\n0.145165 0.854835 0.405787 H\n0.107850 0.163078 0.750000 H\n0.163078 0.107850 0.250000 H\n0.836922 0.892150 0.750000 H\n0.892150 0.836922 0.250000 H\n0.468746 0.795788 0.394447 H\n0.795788 0.468746 0.605553 H\n0.468746 0.795788 0.105553 H\n0.795788 0.468746 0.894447 H\n0.204212 0.531254 0.394447 H\n0.531254 0.204212 0.605553 H\n0.204212 0.531254 0.105553 H\n0.531254 0.204212 0.894447 H\n",
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{
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"created_at": "2022-09-04T14:48:07.722163Z",
"structure_string": "Ti2 Te2\n1.0\n1.835455 -3.179102 0.000000\n1.835455 3.179102 0.000000\n0.000000 0.000000 7.302053\nTi Te\n2 2\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n",
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},
{
"id": "mp-1026607",
"created_at": "2022-09-04T14:48:04.668919Z",
"structure_string": "Ba1 Mg14 Mo1\n1.0\n6.532871 0.057006 0.000000\n-3.217066 5.572122 0.000000\n0.000000 0.000000 10.469289\nBa Mg Mo\n1 14 1\ndirect\n0.144477 0.322238 0.125000 Ba\n0.170901 0.335450 0.625000 Mg\n0.163539 0.831769 0.625000 Mg\n0.648884 0.320471 0.125000 Mg\n0.663969 0.338414 0.625000 Mg\n0.648884 0.828412 0.125000 Mg\n0.663969 0.825554 0.625000 Mg\n0.337252 0.155246 0.381302 Mg\n0.337252 0.155246 0.868698 Mg\n0.337252 0.682007 0.381302 Mg\n0.337252 0.682007 0.868698 Mg\n0.823549 0.161775 0.396469 Mg\n0.823549 0.161775 0.853531 Mg\n0.850820 0.675411 0.357862 Mg\n0.850820 0.675411 0.892138 Mg\n0.197629 0.848814 0.125000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Mo"
],
"chemical_system": "Ba-Mg-Mo",
"density": 2.486486921519197,
"density_atomic": 0.04177299597260469,
"volume": 383.0225634400995,
"volume_molar": 14.41634869557693,
"formula_full": "Ba1 Mg14 Mo1",
"formula_reduced": "BaMg14Mo",
"formula_anonymous": "ABC14",
"energy": -32.07255156,
"energy_per_atom": -2.0045344725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.07255156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1688109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.409000Z",
"spacegroup": 38
},
{
"id": "mp-726011",
"created_at": "2022-09-04T14:48:10.627226Z",
"structure_string": "H12 W1 N3 O3 F3\n1.0\n6.467090 0.000000 0.000000\n-0.444604 6.758608 0.000000\n-2.702552 -3.109882 5.497946\nH W N O F\n12 1 3 3 3\ndirect\n0.795006 0.222432 0.586474 H\n0.825342 0.314892 0.397953 H\n0.851231 0.513971 0.669277 H\n0.590200 0.317134 0.448979 H\n0.643665 0.282149 0.082412 H\n0.802011 0.431894 0.041371 H\n0.253040 0.403419 0.963274 H\n0.443383 0.595796 0.871511 H\n0.390460 0.856170 0.539052 H\n0.144668 0.624277 0.380981 H\n0.173625 0.855930 0.622811 H\n0.121073 0.865494 0.366428 H\n0.923943 0.048943 0.921976 W\n0.766584 0.338905 0.525579 N\n0.814056 0.330009 0.119523 N\n0.208165 0.799422 0.476760 N\n0.672821 0.991662 0.646370 O\n0.165654 0.215918 0.935868 O\n0.976067 0.772396 0.824251 O\n0.520050 0.619136 0.779276 F\n0.007442 0.050761 0.241283 F\n0.337715 0.570491 0.005991 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"H",
"W",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-W",
"density": 2.3698002391607953,
"density_atomic": 0.09154951500702892,
"volume": 240.30711684612314,
"volume_molar": 6.578014923986912,
"formula_full": "H12 W1 N3 O3 F3",
"formula_reduced": "H12WN3(OF)3",
"formula_anonymous": "AB3C3D3E12",
"energy": -123.73461864,
"energy_per_atom": -5.624300847272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.76661864,
"band_gap": 3.6572,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.420000Z",
"spacegroup": 1
}
]
}