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{
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"results": [
{
"id": "mp-31175",
"created_at": "2022-09-04T14:46:22.001133Z",
"structure_string": "Ce1 Mg2 Ag1\n1.0\n0.000000 3.594431 3.594431\n3.594431 0.000000 3.594431\n3.594431 3.594431 0.000000\nCe Mg Ag\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Ag\n",
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"density": 5.3026297289285536,
"density_atomic": 0.043066496427514527,
"volume": 92.87962411180635,
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"formula_full": "Ce1 Mg2 Ag1",
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"spacegroup": 225
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{
"id": "mp-1046737",
"created_at": "2022-09-04T14:46:22.086877Z",
"structure_string": "Mg2 Si2 Ni2 O10\n1.0\n3.160765 -0.055866 4.243032\n2.896917 -6.210385 0.046024\n-0.027857 0.050045 -8.465555\nMg Si Ni O\n2 2 2 10\ndirect\n0.486498 0.250360 0.160921 Mg\n0.497064 0.743025 0.830823 Mg\n0.496977 0.242549 0.821945 Si\n0.493947 0.742739 0.172777 Si\n0.494792 0.492377 0.496991 Ni\n0.494761 0.992348 0.497266 Ni\n0.237510 0.123596 0.585288 O\n0.740765 0.367305 0.841056 O\n0.754477 0.859874 0.411331 O\n0.251746 0.615930 0.153283 O\n0.855807 0.577420 0.219545 O\n0.127601 0.917165 0.863107 O\n0.133330 0.408915 0.773330 O\n0.861888 0.068566 0.132011 O\n0.499725 0.742731 0.589400 O\n0.489941 0.241873 0.404967 O\n",
"nsites": 16,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Si",
"density": 3.853524737695245,
"density_atomic": 0.09715871508062819,
"volume": 164.67899958045174,
"volume_molar": 6.198250723059133,
"formula_full": "Mg2 Si2 Ni2 O10",
"formula_reduced": "MgSiNiO5",
"formula_anonymous": "ABCD5",
"energy": -109.40466117,
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"updated_at": "2021-11-28T01:37:34.483000Z",
"spacegroup": 2
},
{
"id": "mp-1200500",
"created_at": "2022-09-04T14:46:21.861905Z",
"structure_string": "Na8 Zr4 Si12 O44\n1.0\n6.711615 0.000000 0.000000\n0.000000 11.873217 0.000000\n0.000000 0.000000 12.921256\nNa Zr Si O\n8 4 12 44\ndirect\n0.069476 0.747416 0.655501 Na\n0.930524 0.247416 0.344499 Na\n0.569476 0.247416 0.844499 Na\n0.430524 0.747416 0.155501 Na\n0.163995 0.995787 0.891017 Na\n0.836005 0.495787 0.108983 Na\n0.663995 0.495787 0.608983 Na\n0.336005 0.995787 0.391017 Na\n0.347903 0.248746 0.553070 Zr\n0.652097 0.748746 0.446930 Zr\n0.847903 0.748746 0.946930 Zr\n0.152097 0.248746 0.053070 Zr\n0.107565 0.282299 0.787569 Si\n0.892435 0.782299 0.212431 Si\n0.607565 0.782299 0.712431 Si\n0.392435 0.282299 0.287569 Si\n0.109478 0.497873 0.915562 Si\n0.890522 0.997873 0.084438 Si\n0.609478 0.997873 0.584438 Si\n0.390522 0.497873 0.415562 Si\n0.349838 0.712458 0.891032 Si\n0.650162 0.212458 0.108968 Si\n0.849838 0.212458 0.608968 Si\n0.150162 0.712458 0.391032 Si\n0.137489 0.209981 0.892616 O\n0.862511 0.709981 0.107384 O\n0.637489 0.709981 0.607384 O\n0.362511 0.209981 0.392616 O\n0.077081 0.417376 0.813213 O\n0.922919 0.917376 0.186787 O\n0.577081 0.917376 0.686787 O\n0.422919 0.417376 0.313213 O\n0.396478 0.743847 0.768195 O\n0.603522 0.243847 0.231805 O\n0.896478 0.243847 0.731805 O\n0.103522 0.743847 0.268195 O\n0.300192 0.266715 0.712808 O\n0.699808 0.766715 0.287192 O\n0.800192 0.766715 0.787192 O\n0.199808 0.266715 0.212808 O\n0.348697 0.422440 0.518366 O\n0.651303 0.922440 0.481634 O\n0.848697 0.922440 0.981634 O\n0.151303 0.422440 0.018366 O\n0.305982 0.576106 0.891857 O\n0.694018 0.076106 0.108143 O\n0.805982 0.076106 0.608143 O\n0.194018 0.576106 0.391857 O\n0.411104 0.075009 0.568172 O\n0.588896 0.575009 0.431828 O\n0.911104 0.575009 0.931828 O\n0.088896 0.075009 0.068172 O\n0.037274 0.237405 0.533553 O\n0.962726 0.737405 0.466447 O\n0.537274 0.737405 0.966447 O\n0.462726 0.237405 0.033553 O\n0.153823 0.783147 0.924075 O\n0.846177 0.283147 0.075925 O\n0.653823 0.283147 0.575925 O\n0.346177 0.783147 0.424075 O\n0.026025 0.540120 0.632358 O\n0.973975 0.040120 0.367642 O\n0.526025 0.040120 0.867642 O\n0.473975 0.540120 0.132358 O\n0.119641 0.954877 0.698142 O\n0.880359 0.454877 0.301858 O\n0.619641 0.454877 0.801858 O\n0.380359 0.954877 0.198142 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
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"Zr",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Zr",
"density": 2.563865127061652,
"density_atomic": 0.0660402548493822,
"volume": 1029.6750089030909,
"volume_molar": 9.118893883336275,
"formula_full": "Na8 Zr4 Si12 O44",
"formula_reduced": "Na2ZrSi3O11",
"formula_anonymous": "AB2C3D11",
"energy": -501.64615337,
"energy_per_atom": -7.377149314264706,
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"band_gap": 0.1708,
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"updated_at": "2021-11-28T01:37:22.280000Z",
"spacegroup": 33
},
{
"id": "mp-1246336",
"created_at": "2022-09-04T14:46:21.869661Z",
"structure_string": "Li12 Rh4 N8\n1.0\n6.563167 0.000000 -0.510995\n0.000000 7.527341 0.000000\n-3.530271 0.000000 7.290185\nLi Rh N\n12 4 8\ndirect\n0.204139 0.026553 0.038175 Li\n0.795861 0.526553 0.461825 Li\n0.795861 0.973447 0.961825 Li\n0.204139 0.473447 0.538175 Li\n0.990980 0.341430 0.813212 Li\n0.009020 0.841430 0.686788 Li\n0.009020 0.658570 0.186788 Li\n0.990980 0.158570 0.313212 Li\n0.650534 0.328822 0.915839 Li\n0.349466 0.828822 0.584161 Li\n0.349466 0.671178 0.084161 Li\n0.650534 0.171178 0.415839 Li\n0.221165 0.152209 0.700980 Rh\n0.778835 0.652209 0.799020 Rh\n0.778835 0.847791 0.299020 Rh\n0.221165 0.347791 0.200980 Rh\n0.033662 0.791666 0.964071 N\n0.966338 0.291666 0.535929 N\n0.966338 0.208334 0.035929 N\n0.033662 0.708334 0.464071 N\n0.553069 0.529445 0.580698 N\n0.446931 0.029445 0.919302 N\n0.446931 0.470555 0.419302 N\n0.553069 0.970555 0.080698 N\n",
"nsites": 24,
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"elements": [
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"Rh",
"N"
],
"chemical_system": "Li-N-Rh",
"density": 2.908116185211115,
"density_atomic": 0.06924818400123255,
"volume": 346.57948574612186,
"volume_molar": 8.696460198714833,
"formula_full": "Li12 Rh4 N8",
"formula_reduced": "Li3RhN2",
"formula_anonymous": "AB2C3",
"energy": -126.18946376,
"energy_per_atom": -5.257894323333333,
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"updated_at": "2021-11-28T01:37:30.814000Z",
"spacegroup": 14
},
{
"id": "mp-1247934",
"created_at": "2022-09-04T14:46:21.870476Z",
"structure_string": "Mn4 H8 S4 O16\n1.0\n5.029499 -0.012793 0.000000\n-0.055319 5.945012 0.000000\n0.000000 0.000000 13.442636\nMn H S O\n4 8 4 16\ndirect\n0.124116 0.310024 0.764425 Mn\n0.375884 0.189976 0.264425 Mn\n0.875884 0.689976 0.235575 Mn\n0.624116 0.810024 0.735575 Mn\n0.574949 0.318841 0.901885 H\n0.925051 0.181159 0.401885 H\n0.425051 0.681159 0.098115 H\n0.074949 0.818841 0.598115 H\n0.317848 0.293057 0.967994 H\n0.182152 0.206943 0.467994 H\n0.682152 0.706943 0.032006 H\n0.817848 0.793057 0.532006 H\n0.055926 0.808358 0.883554 S\n0.444074 0.691642 0.383554 S\n0.944074 0.191642 0.116446 S\n0.555926 0.308358 0.616446 S\n0.425731 0.508940 0.675476 O\n0.074269 0.991060 0.175476 O\n0.574269 0.491060 0.324524 O\n0.925731 0.008940 0.824524 O\n0.920963 0.604978 0.825862 O\n0.579037 0.895022 0.325862 O\n0.079037 0.395022 0.174138 O\n0.420963 0.104978 0.674138 O\n0.347956 0.809976 0.858253 O\n0.152044 0.690024 0.358253 O\n0.652044 0.190024 0.141747 O\n0.847956 0.309976 0.641747 O\n0.880806 0.820626 0.599376 O\n0.619194 0.679374 0.099376 O\n0.119194 0.179374 0.400624 O\n0.380806 0.320626 0.900624 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.528691229393437,
"density_atomic": 0.07961563381339234,
"volume": 401.9311090960278,
"volume_molar": 7.564017858747486,
"formula_full": "Mn4 H8 S4 O16",
"formula_reduced": "MnH2SO4",
"formula_anonymous": "ABC2D4",
"energy": -210.92307454,
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"updated_at": "2021-11-28T01:37:33.190000Z",
"spacegroup": 14
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{
"id": "mp-1219338",
"created_at": "2022-09-04T14:46:21.872689Z",
"structure_string": "Sc1 Ga4 Fe3 Co8\n1.0\n13.412036 -2.046323 0.000000\n13.412036 2.046323 0.000000\n13.099821 0.000000 3.530558\nSc Ga Fe Co\n1 4 3 8\ndirect\n0.000000 0.000000 0.000000 Sc\n0.125955 0.125955 0.125955 Ga\n0.376527 0.376527 0.376527 Ga\n0.623473 0.623473 0.623473 Ga\n0.874045 0.874045 0.874045 Ga\n0.248731 0.248731 0.248731 Fe\n0.500000 0.500000 0.500000 Fe\n0.751269 0.751269 0.751269 Fe\n0.812773 0.812773 0.812773 Co\n0.065220 0.065220 0.065220 Co\n0.309630 0.309630 0.309630 Co\n0.561401 0.561401 0.561401 Co\n0.438599 0.438599 0.438599 Co\n0.690370 0.690370 0.690370 Co\n0.934780 0.934780 0.934780 Co\n0.187227 0.187227 0.187227 Co\n",
"nsites": 16,
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"elements": [
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"Ga",
"Fe",
"Co"
],
"chemical_system": "Co-Fe-Ga-Sc",
"density": 8.250206155038645,
"density_atomic": 0.08256153150018114,
"volume": 193.79485468925557,
"volume_molar": 7.294124334390269,
"formula_full": "Sc1 Ga4 Fe3 Co8",
"formula_reduced": "ScGa4Fe3Co8",
"formula_anonymous": "AB3C4D8",
"energy": -105.10471007,
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"updated_at": "2021-11-28T01:37:32.144000Z",
"spacegroup": 166
},
{
"id": "mp-17630",
"created_at": "2022-09-04T14:46:21.876295Z",
"structure_string": "Lu2 Cu2 W4 O16\n1.0\n5.945785 0.000000 0.000000\n0.000000 5.081293 0.000000\n0.000000 4.683318 9.876282\nLu Cu W O\n2 2 4 16\ndirect\n0.336345 0.000000 0.250000 Lu\n0.663655 0.000000 0.750000 Lu\n0.706014 0.500000 0.250000 Cu\n0.293986 0.500000 0.750000 Cu\n0.169425 0.761310 0.990596 W\n0.830575 0.238690 0.009404 W\n0.169425 0.238690 0.509404 W\n0.830575 0.761310 0.490596 W\n0.366017 0.732821 0.865516 O\n0.366017 0.267179 0.634484 O\n0.633983 0.267179 0.134484 O\n0.633983 0.732821 0.365516 O\n0.906078 0.164494 0.389453 O\n0.906078 0.835506 0.110547 O\n0.093922 0.835506 0.610547 O\n0.093922 0.164494 0.889453 O\n0.635705 0.218533 0.883440 O\n0.635705 0.781467 0.616560 O\n0.364295 0.781467 0.116560 O\n0.364295 0.218533 0.383440 O\n0.886107 0.665068 0.900646 O\n0.113893 0.334932 0.099354 O\n0.886107 0.334932 0.599354 O\n0.113893 0.665068 0.400646 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 8.17164652061388,
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"volume": 298.3849546749968,
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"formula_full": "Lu2 Cu2 W4 O16",
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"formula_anonymous": "ABC2D8",
"energy": -205.714027,
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"updated_at": "2021-11-28T01:37:27.101000Z",
"spacegroup": 13
},
{
"id": "mp-1209657",
"created_at": "2022-09-04T14:46:21.878025Z",
"structure_string": "Pu2 Cl2 O1\n1.0\n3.606053 0.000000 0.000000\n0.000000 3.606053 0.000000\n0.000000 0.000000 12.613461\nPu Cl O\n2 2 1\ndirect\n0.500000 0.500000 0.163885 Pu\n0.500000 0.500000 0.836115 Pu\n0.500000 0.500000 0.639057 Cl\n0.500000 0.500000 0.360943 Cl\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"volume": 164.02063151410601,
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"formula_full": "Pu2 Cl2 O1",
"formula_reduced": "Pu2Cl2O",
"formula_anonymous": "AB2C2",
"energy": -43.90498456,
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"spacegroup": 123
},
{
"id": "mp-1080349",
"created_at": "2022-09-04T14:46:21.878596Z",
"structure_string": "Ce6 Se12\n1.0\n-7.328618 0.000000 -2.687474\n7.328618 0.000000 -2.687474\n0.000000 -13.731431 2.687474\nCe Se\n6 12\ndirect\n0.528690 0.028691 0.500000 Ce\n0.278691 0.278691 0.000000 Ce\n0.998615 0.851411 0.722764 Ce\n0.128647 0.275850 0.277236 Ce\n0.101411 0.748615 0.222764 Ce\n0.525850 0.878647 0.777236 Ce\n0.095909 0.597949 0.616135 Se\n0.981813 0.479773 0.383865 Se\n0.847949 0.845909 0.116135 Se\n0.729773 0.731813 0.883865 Se\n0.256371 0.099240 0.397255 Se\n0.701984 0.859116 0.602745 Se\n0.349240 0.006371 0.897255 Se\n0.109116 0.451984 0.102745 Se\n0.534838 0.257101 0.677969 Se\n0.579132 0.856870 0.322031 Se\n0.507101 0.284838 0.177969 Se\n0.106870 0.329132 0.822031 Se\n",
"nsites": 18,
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"elements": [
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"volume": 540.8939837234798,
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"formula_full": "Ce6 Se12",
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{
"id": "mp-866195",
"created_at": "2022-09-04T14:46:22.115130Z",
"structure_string": "Li2 La1 Tl1\n1.0\n0.000000 3.565567 3.565567\n3.565567 0.000000 3.565567\n3.565567 3.565567 0.000000\nLi La Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
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"elements": [
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