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{
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{
"id": "mp-1094682",
"created_at": "2022-09-04T14:47:14.961691Z",
"structure_string": "Mg2 Ga4\n1.0\n2.570924 4.609752 0.000000\n-2.570924 4.609752 0.000000\n0.000000 4.316782 4.893305\nMg Ga\n2 4\ndirect\n0.102428 0.897572 0.250000 Mg\n0.897572 0.102428 0.750000 Mg\n0.235054 0.431941 0.745393 Ga\n0.568059 0.764946 0.754607 Ga\n0.431941 0.235054 0.245393 Ga\n0.764946 0.568059 0.254607 Ga\n",
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{
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"structure_string": "Li4 Cu6 Se8 O28\n1.0\n0.000000 5.064066 0.000000\n-8.185613 2.532033 -6.807423\n-8.219467 2.532033 8.078214\nLi Cu Se O\n4 6 8 28\ndirect\n0.687604 0.015886 0.124402 Li\n0.327891 0.484114 0.375598 Li\n0.312396 0.984114 0.875598 Li\n0.672109 0.515886 0.624402 Li\n0.114529 0.244068 0.029554 Cu\n0.888151 0.255932 0.470446 Cu\n0.885471 0.755932 0.970446 Cu\n0.111849 0.744068 0.529554 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.712224 0.728081 0.402844 Se\n0.343148 0.771919 0.097156 Se\n0.287776 0.271919 0.597156 Se\n0.656852 0.228081 0.902844 Se\n0.944217 0.458638 0.207068 Se\n0.109922 0.041362 0.292932 Se\n0.055783 0.541362 0.792932 Se\n0.890078 0.958638 0.707068 Se\n0.143821 0.551160 0.114582 O\n0.309562 0.948840 0.385418 O\n0.856179 0.448840 0.885418 O\n0.690438 0.051160 0.614582 O\n0.849435 0.360223 0.131579 O\n0.841237 0.139777 0.368421 O\n0.150565 0.639777 0.868421 O\n0.158763 0.860223 0.631579 O\n0.114563 0.382007 0.310833 O\n0.307403 0.117993 0.189167 O\n0.885437 0.617993 0.689167 O\n0.692597 0.882007 0.810833 O\n0.650976 0.551350 0.265793 O\n0.968120 0.948650 0.234207 O\n0.349024 0.448650 0.734207 O\n0.031880 0.051350 0.765793 O\n0.035361 0.640479 0.420322 O\n0.596162 0.859521 0.079678 O\n0.964639 0.359521 0.579678 O\n0.403838 0.140479 0.920322 O\n0.499014 0.649003 0.507856 O\n0.155873 0.850997 0.992144 O\n0.500986 0.350997 0.492144 O\n0.844127 0.149003 0.007856 O\n0.756802 0.841443 0.489657 O\n0.587902 0.658557 0.010343 O\n0.243198 0.158557 0.510343 O\n0.412098 0.341443 0.989657 O\n",
"nsites": 46,
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"elements": [
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],
"chemical_system": "Cu-Li-O-Se",
"density": 3.9986979372455114,
"density_atomic": 0.07440792797276524,
"volume": 618.213693799361,
"volume_molar": 8.093412790911502,
"formula_full": "Li4 Cu6 Se8 O28",
"formula_reduced": "Li2Cu3(Se2O7)2",
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"energy": -259.12810823,
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"spacegroup": 15
},
{
"id": "mp-758296",
"created_at": "2022-09-04T14:47:15.002222Z",
"structure_string": "Li4 Co4 Si4 O14\n1.0\n4.927754 -0.000102 -0.000154\n2.463751 4.838749 -0.000294\n-0.000431 -0.001509 13.399017\nLi Co Si O\n4 4 4 14\ndirect\n0.992542 0.999909 0.999926 Li\n0.991793 0.000299 0.499886 Li\n0.989841 0.992408 0.249971 Li\n0.982380 0.007347 0.749976 Li\n0.792839 0.553623 0.918737 Co\n0.346448 0.446422 0.081268 Co\n0.792832 0.553441 0.581021 Co\n0.346310 0.446580 0.419017 Co\n0.651898 0.796293 0.137604 Si\n0.651632 0.796477 0.362446 Si\n0.448118 0.203422 0.637578 Si\n0.448162 0.203781 0.862406 Si\n0.795311 0.676822 0.249997 O\n0.471988 0.323267 0.750015 O\n0.314091 0.814133 0.123509 O\n0.313946 0.814050 0.376796 O\n0.128172 0.185963 0.876458 O\n0.128026 0.185864 0.623125 O\n0.751552 0.906804 0.873495 O\n0.751474 0.906534 0.626397 O\n0.658121 0.093341 0.373764 O\n0.658237 0.093316 0.126590 O\n0.903016 0.565392 0.061864 O\n0.902870 0.565232 0.437974 O\n0.468264 0.434563 0.562038 O\n0.468348 0.434717 0.938142 O\n",
"nsites": 26,
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"elements": [
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"chemical_system": "Co-Li-O-Si",
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"formula_full": "Li4 Co4 Si4 O14",
"formula_reduced": "Li2Co2Si2O7",
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"energy": -190.26259576,
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"spacegroup": 40
},
{
"id": "mp-33056",
"created_at": "2022-09-04T14:47:15.006503Z",
"structure_string": "Rb6 C5\n1.0\n3.918567 -6.787157 0.000000\n3.918567 6.787157 0.000000\n0.000000 0.000000 7.931090\nRb C\n6 5\ndirect\n0.000000 0.618502 0.500000 Rb\n0.381498 0.381498 0.500000 Rb\n0.000000 0.361731 0.000000 Rb\n0.638269 0.638269 0.000000 Rb\n0.361731 0.000000 0.000000 Rb\n0.618502 0.000000 0.500000 Rb\n0.333333 0.666667 0.757050 C\n0.000000 0.000000 0.500000 C\n0.666667 0.333333 0.242950 C\n0.666667 0.333333 0.757050 C\n0.333333 0.666667 0.242950 C\n",
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"density": 2.2548610127037136,
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"volume": 421.8694201083293,
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"formula_full": "Rb6 C5",
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"formula_anonymous": "A5B6",
"energy": -28.89169311,
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"updated_at": "2021-11-28T01:37:58.736000Z",
"spacegroup": 189
},
{
"id": "mp-1094192",
"created_at": "2022-09-04T14:47:15.007280Z",
"structure_string": "Mg4 Sn2\n1.0\n1.666939 -2.887223 0.000000\n1.666939 2.887223 0.000000\n0.000000 0.000000 15.033638\nMg Sn\n4 2\ndirect\n0.333333 0.666667 0.916168 Mg\n0.333333 0.666667 0.583832 Mg\n0.666667 0.333333 0.416168 Mg\n0.666667 0.333333 0.083832 Mg\n0.666667 0.333333 0.750000 Sn\n0.333333 0.666667 0.250000 Sn\n",
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"formula_full": "Mg4 Sn2",
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"spacegroup": 194
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{
"id": "mp-1205579",
"created_at": "2022-09-04T14:47:15.008693Z",
"structure_string": "Dy2 Si2 Os4 C2\n1.0\n1.930171 -5.569865 0.000000\n1.930171 5.569865 0.000000\n0.000000 0.000000 7.139886\nDy Si Os C\n2 2 4 2\ndirect\n0.546811 0.453189 0.250000 Dy\n0.453189 0.546811 0.750000 Dy\n0.268792 0.731208 0.250000 Si\n0.731208 0.268792 0.750000 Si\n0.835029 0.164971 0.058271 Os\n0.164971 0.835029 0.941729 Os\n0.164971 0.835029 0.558271 Os\n0.835029 0.164971 0.441729 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"volume": 153.5188571073937,
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"formula_full": "Dy2 Si2 Os4 C2",
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{
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"structure_string": "Ta3 N3\n1.0\n2.682552 -4.646316 0.000000\n2.682552 4.646316 0.000000\n0.000000 0.000000 3.126557\nTa N\n3 3\ndirect\n0.500000 0.500000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.666667 0.333333 0.500000 N\n0.000000 0.000000 0.000000 N\n0.333333 0.666667 0.500000 N\n",
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{
"id": "mp-1194808",
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"structure_string": "K2 Gd2 B8 H32\n1.0\n7.627507 0.000000 -1.479025\n0.000000 8.252745 0.000000\n-0.093373 0.000000 7.755386\nK Gd B H\n2 2 8 32\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Gd\n0.000000 0.500000 0.500000 Gd\n0.886179 0.727186 0.811015 B\n0.113821 0.227186 0.688985 B\n0.113821 0.272814 0.188985 B\n0.886179 0.772814 0.311015 B\n0.672162 0.379341 0.401589 B\n0.327838 0.879341 0.098411 B\n0.327838 0.620659 0.598411 B\n0.672162 0.120659 0.901589 B\n0.892599 0.734034 0.972319 H\n0.107401 0.234034 0.527681 H\n0.107401 0.265966 0.027681 H\n0.892599 0.765966 0.472319 H\n0.993347 0.824910 0.772057 H\n0.006653 0.324910 0.727943 H\n0.006653 0.175090 0.227943 H\n0.993347 0.675090 0.272057 H\n0.936517 0.588660 0.784165 H\n0.063483 0.088660 0.715835 H\n0.063483 0.411340 0.215835 H\n0.936517 0.911340 0.284165 H\n0.739008 0.756058 0.732251 H\n0.260992 0.256058 0.767749 H\n0.260992 0.243942 0.267749 H\n0.739008 0.743942 0.232251 H\n0.584275 0.257113 0.387453 H\n0.415725 0.757113 0.112547 H\n0.415725 0.742887 0.612547 H\n0.584275 0.242887 0.887453 H\n0.582498 0.496887 0.350506 H\n0.417502 0.996887 0.149494 H\n0.417502 0.503113 0.649494 H\n0.582498 0.003113 0.850506 H\n0.742585 0.400067 0.558280 H\n0.257415 0.900067 0.941720 H\n0.257415 0.599933 0.441720 H\n0.742585 0.099933 0.058280 H\n0.787066 0.358580 0.313186 H\n0.212934 0.858580 0.186814 H\n0.212934 0.641420 0.686814 H\n0.787066 0.141420 0.813186 H\n",
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{
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{
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{
"id": "mp-1200938",
"created_at": "2022-09-04T14:47:14.985245Z",
"structure_string": "Re2 H36 C12\n1.0\n0.000000 -6.457285 0.000000\n6.248001 -3.228642 -2.829545\n6.212012 -3.228642 8.738444\nRe H C\n2 36 12\ndirect\n0.608017 0.738870 0.246582 Re\n0.406531 0.238870 0.746582 Re\n0.604327 0.820125 0.471942 H\n0.103606 0.320125 0.971942 H\n0.631560 0.569663 0.488732 H\n0.310044 0.069663 0.988732 H\n0.881473 0.634737 0.422908 H\n0.060881 0.134737 0.922908 H\n0.276830 0.000255 0.393377 H\n0.329537 0.500255 0.893377 H\n0.159945 0.996123 0.267890 H\n0.576041 0.496123 0.767890 H\n0.185111 0.802749 0.405375 H\n0.606765 0.302749 0.905375 H\n0.604833 0.068713 0.301389 H\n0.025064 0.568713 0.801389 H\n0.839077 0.995713 0.170782 H\n0.994428 0.495713 0.670782 H\n0.545914 0.123206 0.145753 H\n0.185127 0.623206 0.645753 H\n0.857452 0.365124 0.189719 H\n0.587705 0.865124 0.689719 H\n0.002427 0.416441 0.282864 H\n0.298268 0.916441 0.782864 H\n0.752348 0.353526 0.356801 H\n0.537325 0.853526 0.856801 H\n0.521816 0.519964 0.122135 H\n0.836085 0.019964 0.622135 H\n0.302148 0.572506 0.261128 H\n0.864218 0.072506 0.761128 H\n0.292001 0.759029 0.120062 H\n0.828907 0.259029 0.620062 H\n0.804076 0.630321 0.012584 H\n0.553019 0.130321 0.512584 H\n0.742282 0.890417 0.992096 H\n0.375205 0.390417 0.492096 H\n0.978015 0.711522 0.066858 H\n0.243605 0.211522 0.566858 H\n0.692187 0.688265 0.428180 C\n0.191367 0.188265 0.928180 C\n0.268685 0.903555 0.339797 C\n0.487963 0.403555 0.839797 C\n0.656497 0.012478 0.212920 C\n0.118104 0.512478 0.712920 C\n0.832035 0.432652 0.269684 C\n0.465629 0.932652 0.769684 C\n0.409743 0.634982 0.178621 C\n0.776654 0.134982 0.678621 C\n0.799605 0.745162 0.055719 C\n0.399514 0.245162 0.555719 C\n",
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"nelements": 3,
"elements": [
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"H",
"C"
],
"chemical_system": "C-H-Re",
"density": 1.9697119704987898,
"density_atomic": 0.1072836180284485,
"volume": 466.05437921324994,
"volume_molar": 5.6132901468732195,
"formula_full": "Re2 H36 C12",
"formula_reduced": "Re(H3C)6",
"formula_anonymous": "AB6C18",
"energy": -256.46001574,
"energy_per_atom": -5.1292003148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.46001574,
"band_gap": 1.0936,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.402000Z",
"spacegroup": 9
},
{
"id": "mp-30777",
"created_at": "2022-09-04T14:47:14.987814Z",
"structure_string": "Mg1 Pt3\n1.0\n3.966985 0.000000 0.000000\n0.000000 3.966985 0.000000\n0.000000 0.000000 3.966985\nMg Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Pt"
],
"chemical_system": "Mg-Pt",
"density": 16.213685529901646,
"density_atomic": 0.06407348059865484,
"volume": 62.42832389667273,
"volume_molar": 9.398803847915872,
"formula_full": "Mg1 Pt3",
"formula_reduced": "MgPt3",
"formula_anonymous": "AB3",
"energy": -22.12497933,
"energy_per_atom": -5.5312448325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.12497933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.465000Z",
"spacegroup": 221
}
]
}