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{
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"results": [
{
"id": "mp-1215746",
"created_at": "2022-09-04T14:44:03.825343Z",
"structure_string": "Zn1 Cd1 Cu4 Sn2 S8\n1.0\n5.554833 0.000000 0.000000\n0.000000 5.554833 0.000000\n0.000000 0.000000 11.010428\nZn Cd Cu Sn S\n1 1 4 2 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.252815 Cu\n0.000000 0.500000 0.747185 Cu\n0.000000 0.500000 0.252815 Cu\n0.500000 0.000000 0.747185 Cu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.744061 0.744061 0.142013 S\n0.256332 0.256332 0.632249 S\n0.255939 0.255939 0.142013 S\n0.743668 0.743668 0.632249 S\n0.743668 0.256332 0.367751 S\n0.255939 0.744061 0.857987 S\n0.256332 0.743668 0.367751 S\n0.744061 0.255939 0.857987 S\n",
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"formula_full": "Zn1 Cd1 Cu4 Sn2 S8",
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{
"id": "mp-1223020",
"created_at": "2022-09-04T14:44:03.494372Z",
"structure_string": "La1 Mo12 Pb1 Se16\n1.0\n8.535658 -4.815720 0.000000\n8.535658 4.815720 0.000000\n5.818685 0.000000 7.886160\nLa Mo Pb Se\n1 12 1 16\ndirect\n0.500000 0.500000 0.500000 La\n0.871810 0.550400 0.688814 Mo\n0.372484 0.049721 0.189053 Mo\n0.550400 0.688814 0.871810 Mo\n0.049721 0.189053 0.372484 Mo\n0.688814 0.871810 0.550400 Mo\n0.189053 0.372484 0.049721 Mo\n0.627516 0.950279 0.810947 Mo\n0.128190 0.449600 0.311186 Mo\n0.950279 0.810947 0.627516 Mo\n0.449600 0.311186 0.128190 Mo\n0.810947 0.627516 0.950279 Mo\n0.311186 0.128190 0.449600 Mo\n0.000000 0.000000 0.000000 Pb\n0.377201 0.002720 0.743666 Se\n0.875657 0.504202 0.245557 Se\n0.002720 0.743666 0.377201 Se\n0.504202 0.245557 0.875657 Se\n0.743666 0.377201 0.002720 Se\n0.245557 0.875657 0.504202 Se\n0.124343 0.495798 0.754443 Se\n0.622799 0.997280 0.256334 Se\n0.495798 0.754443 0.124343 Se\n0.997280 0.256334 0.622799 Se\n0.754443 0.124343 0.495798 Se\n0.256334 0.622799 0.997280 Se\n0.620962 0.620962 0.620962 Se\n0.121703 0.121703 0.121703 Se\n0.878297 0.878297 0.878297 Se\n0.379038 0.379038 0.379038 Se\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "La-Mo-Pb-Se",
"density": 7.071013270228017,
"density_atomic": 0.04627297703455801,
"volume": 648.3265595294447,
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"formula_full": "La1 Mo12 Pb1 Se16",
"formula_reduced": "LaMo12PbSe16",
"formula_anonymous": "ABC12D16",
"energy": -221.09326651,
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"spacegroup": 148
},
{
"id": "mp-556163",
"created_at": "2022-09-04T14:44:03.588741Z",
"structure_string": "Zn4 Si2 O8\n1.0\n-3.548019 3.548019 3.276040\n3.548019 -3.548019 3.276040\n3.548019 3.548019 -3.276040\nZn Si O\n4 2 8\ndirect\n0.967257 0.875000 0.592257 Zn\n0.282743 0.375000 0.407743 Zn\n0.625000 0.032743 0.907743 Zn\n0.125000 0.717257 0.092257 Zn\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.416053 0.121878 0.318973 O\n0.878122 0.197095 0.294175 O\n0.447095 0.628122 0.794175 O\n0.371878 0.166053 0.818973 O\n0.347080 0.552905 0.181027 O\n0.902920 0.583947 0.705825 O\n0.802905 0.097080 0.681027 O\n0.833947 0.652920 0.205825 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "O-Si-Zn",
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"density_atomic": 0.08486858764273622,
"volume": 164.96091650463845,
"volume_molar": 7.095841850639571,
"formula_full": "Zn4 Si2 O8",
"formula_reduced": "Zn2SiO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 122
},
{
"id": "mp-1345658",
"created_at": "2022-09-04T14:44:03.705351Z",
"structure_string": "Al2 Cu6 S12\n1.0\n-2.578117 2.578117 15.164573\n2.578117 -2.578117 15.164573\n2.578117 2.578117 -15.164573\nAl Cu S\n2 6 12\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.664718 0.664718 0.000000 Cu\n0.335282 0.335282 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.085282 0.585282 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.414718 0.914718 0.500000 Cu\n0.875000 0.382256 0.007256 S\n0.552244 0.037965 0.002490 S\n0.197756 0.700245 0.985721 S\n0.962035 0.964524 0.514279 S\n0.617744 0.625000 0.492744 S\n0.299755 0.285476 0.497510 S\n0.375000 0.867744 0.992744 S\n0.035476 0.549755 0.997510 S\n0.714524 0.212035 0.014279 S\n0.450245 0.447756 0.485721 S\n0.132256 0.125000 0.507256 S\n0.787965 0.802244 0.502490 S\n",
"nsites": 20,
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"elements": [
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"S"
],
"chemical_system": "Al-Cu-S",
"density": 3.3773621422006226,
"density_atomic": 0.04960604159187235,
"volume": 403.17669699484503,
"volume_molar": 12.13993410227413,
"formula_full": "Al2 Cu6 S12",
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"formula_anonymous": "AB3C6",
"energy": -89.44437605000002,
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"updated_at": "2021-11-28T01:36:22.157000Z",
"spacegroup": 122
},
{
"id": "mp-1187512",
"created_at": "2022-09-04T14:44:03.725084Z",
"structure_string": "Ti1 Au3\n1.0\n-2.117862 2.117862 3.893822\n2.117862 -2.117862 3.893822\n2.117862 2.117862 -3.893822\nTi Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Au-Ti",
"density": 15.183083057980024,
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"formula_full": "Ti1 Au3",
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"formula_anonymous": "AB3",
"energy": -18.82509947,
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"updated_at": "2021-11-28T01:36:23.457000Z",
"spacegroup": 139
},
{
"id": "mp-675026",
"created_at": "2022-09-04T14:44:03.833892Z",
"structure_string": "H1 W2 O6\n1.0\n5.465360 -0.023882 5.461742\n2.724330 3.931875 2.721923\n0.033363 -0.012185 5.428367\nH W O\n1 2 6\ndirect\n0.508285 0.988048 0.997615 H\n0.276292 0.460067 0.508919 W\n0.777113 0.460435 0.507629 W\n0.996726 0.007656 0.493029 O\n0.986995 0.514419 0.997115 O\n0.995046 0.509296 0.491868 O\n0.490490 0.009036 0.502095 O\n0.494105 0.506336 0.996832 O\n0.492617 0.508178 0.498392 O\n",
"nsites": 9,
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"elements": [
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"W",
"O"
],
"chemical_system": "H-O-W",
"density": 6.6356326162812795,
"density_atomic": 0.07739585606571603,
"volume": 116.28529558944594,
"volume_molar": 7.780960203976118,
"formula_full": "H1 W2 O6",
"formula_reduced": "H(WO3)2",
"formula_anonymous": "AB2C6",
"energy": -73.86221734,
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"updated_at": "2021-11-28T01:36:21.887000Z",
"spacegroup": 8
},
{
"id": "mp-26324",
"created_at": "2022-09-04T14:44:03.849332Z",
"structure_string": "Mo4 P8 O28\n1.0\n5.336493 0.000000 0.000000\n0.000000 9.033982 0.000000\n0.000000 2.868110 12.116153\nMo P O\n4 8 28\ndirect\n0.248176 0.761271 0.969205 Mo\n0.748176 0.738729 0.530795 Mo\n0.251824 0.261271 0.469205 Mo\n0.751824 0.238729 0.030795 Mo\n0.738292 0.567329 0.117844 P\n0.261708 0.432671 0.882156 P\n0.259179 0.526038 0.637419 P\n0.238292 0.932671 0.382156 P\n0.240821 0.026038 0.137419 P\n0.761708 0.067329 0.617844 P\n0.759179 0.973962 0.862581 P\n0.740821 0.473962 0.362581 P\n0.944819 0.664407 0.053739 O\n0.015379 0.898294 0.860918 O\n0.544856 0.859063 0.879679 O\n0.737662 0.897719 0.620805 O\n0.984621 0.101706 0.139082 O\n0.455144 0.140937 0.120321 O\n0.262338 0.102281 0.379195 O\n0.022449 0.128208 0.581806 O\n0.724273 0.084637 0.742451 O\n0.555181 0.164407 0.553739 O\n0.744421 0.078612 0.941746 O\n0.762338 0.397719 0.120805 O\n0.955144 0.359063 0.379679 O\n0.484621 0.398294 0.360918 O\n0.244421 0.421388 0.558254 O\n0.055181 0.335593 0.946261 O\n0.477551 0.628208 0.081806 O\n0.275727 0.915363 0.257549 O\n0.775727 0.584637 0.242451 O\n0.522449 0.371792 0.918194 O\n0.224273 0.415363 0.757549 O\n0.755579 0.578612 0.441746 O\n0.515379 0.601706 0.639082 O\n0.044856 0.640937 0.620321 O\n0.237662 0.602281 0.879195 O\n0.255579 0.921388 0.058254 O\n0.444819 0.835593 0.446261 O\n0.977551 0.871792 0.418194 O\n",
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"formula_full": "Mo4 P8 O28",
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{
"id": "mp-1074632",
"created_at": "2022-09-04T14:44:03.969685Z",
"structure_string": "Mg8 Si4\n1.0\n5.746677 0.000000 0.000000\n-1.284257 5.726855 0.000000\n-2.566014 -2.109358 7.274573\nMg Si\n8 4\ndirect\n0.397058 0.751636 0.548936 Mg\n0.451704 0.625981 0.165792 Mg\n0.075126 0.638934 0.784152 Mg\n0.602942 0.248364 0.451064 Mg\n0.548296 0.374019 0.834208 Mg\n0.924874 0.361066 0.215848 Mg\n0.034265 0.869797 0.187962 Mg\n0.965735 0.130203 0.812038 Mg\n0.397901 0.120776 0.074194 Si\n0.125869 0.209353 0.517720 Si\n0.874131 0.790647 0.482280 Si\n0.602099 0.879224 0.925806 Si\n",
"nsites": 12,
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"elements": [
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"volume": 239.40900476654068,
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"formula_full": "Mg8 Si4",
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{
"id": "mp-643273",
"created_at": "2022-09-04T14:44:03.701289Z",
"structure_string": "Na1 H2 Pd3\n1.0\n2.856953 -4.340735 0.000000\n2.856953 4.340735 0.000000\n0.000000 0.000000 2.850202\nNa H Pd\n1 2 3\ndirect\n0.500000 0.500000 0.000000 Na\n0.214207 0.785793 0.000000 H\n0.785793 0.214207 0.000000 H\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 6,
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"volume": 70.69228263404919,
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"energy": -24.71894036,
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{
"id": "mp-1026641",
"created_at": "2022-09-04T14:44:03.725018Z",
"structure_string": "Li1 Mg14 Ti1\n1.0\n6.352611 -0.007111 0.000000\n-3.182464 5.512189 0.000000\n0.000000 0.000000 10.136412\nLi Mg Ti\n1 14 1\ndirect\n0.170307 0.835153 0.125000 Li\n0.167013 0.333506 0.625000 Mg\n0.167780 0.833890 0.625000 Mg\n0.663439 0.327733 0.125000 Mg\n0.666547 0.332811 0.625000 Mg\n0.663439 0.835705 0.125000 Mg\n0.666547 0.833735 0.625000 Mg\n0.328849 0.167963 0.369675 Mg\n0.328849 0.167963 0.880325 Mg\n0.328849 0.660887 0.369675 Mg\n0.328849 0.660887 0.880325 Mg\n0.840811 0.170406 0.371529 Mg\n0.840811 0.170406 0.878471 Mg\n0.835506 0.667753 0.371752 Mg\n0.835506 0.667753 0.878248 Mg\n0.166898 0.333449 0.125000 Ti\n",
"nsites": 16,
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"elements": [
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"volume": 354.7152433629439,
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"formula_full": "Li1 Mg14 Ti1",
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{
"id": "mp-1199241",
"created_at": "2022-09-04T14:44:03.831667Z",
"structure_string": "Pr4 Ga32 Co8\n1.0\n4.068278 0.000000 0.000000\n0.000000 12.620844 0.000000\n0.000000 0.000000 14.293648\nPr Ga Co\n4 32 8\ndirect\n0.500000 0.658141 0.819980 Pr\n0.500000 0.341859 0.180020 Pr\n0.500000 0.841859 0.319980 Pr\n0.500000 0.158141 0.680020 Pr\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.662489 0.380136 Ga\n0.000000 0.337511 0.619864 Ga\n0.000000 0.837511 0.880136 Ga\n0.000000 0.162489 0.119864 Ga\n0.000000 0.950806 0.179813 Ga\n0.000000 0.049194 0.820187 Ga\n0.000000 0.549194 0.679813 Ga\n0.000000 0.450806 0.320187 Ga\n0.000000 0.737381 0.174412 Ga\n0.000000 0.262619 0.825588 Ga\n0.000000 0.762619 0.674412 Ga\n0.000000 0.237381 0.325588 Ga\n0.000000 0.831500 0.490512 Ga\n0.000000 0.168500 0.509488 Ga\n0.000000 0.668500 0.990512 Ga\n0.000000 0.331500 0.009488 Ga\n0.000000 0.522522 0.132971 Ga\n0.000000 0.477478 0.867029 Ga\n0.000000 0.977478 0.632971 Ga\n0.000000 0.022522 0.367029 Ga\n0.500000 0.661368 0.545299 Ga\n0.500000 0.338632 0.454701 Ga\n0.500000 0.838632 0.045299 Ga\n0.500000 0.161368 0.954701 Ga\n0.500000 0.902693 0.753923 Ga\n0.500000 0.097307 0.246077 Ga\n0.500000 0.597307 0.253923 Ga\n0.500000 0.402693 0.746077 Ga\n0.500000 0.846802 0.596244 Co\n0.500000 0.153198 0.403756 Co\n0.500000 0.653198 0.096244 Co\n0.500000 0.346802 0.903756 Co\n0.500000 0.964240 0.906901 Co\n0.500000 0.035760 0.093099 Co\n0.500000 0.535760 0.406901 Co\n0.500000 0.464240 0.593099 Co\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Pr",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Pr",
"density": 7.3901634595887575,
"density_atomic": 0.05995295211259582,
"volume": 733.9088143210186,
"volume_molar": 10.04477769283154,
"formula_full": "Pr4 Ga32 Co8",
"formula_reduced": "Pr(Ga4Co)2",
"formula_anonymous": "AB2C8",
"energy": -189.29156951,
"energy_per_atom": -4.302081125227272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.29156951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.804000Z",
"spacegroup": 55
},
{
"id": "mp-732203",
"created_at": "2022-09-04T14:44:03.879433Z",
"structure_string": "Si2 Hg4 O4 F12\n1.0\n9.080961 0.000000 0.000000\n0.000000 5.115265 0.000000\n0.000000 3.274158 7.878166\nSi Hg O F\n2 4 4 12\ndirect\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.656283 0.741452 0.617132 Hg\n0.156283 0.258548 0.882868 Hg\n0.343717 0.258548 0.382868 Hg\n0.843717 0.741452 0.117132 Hg\n0.028520 0.602762 0.034550 O\n0.528520 0.397238 0.465450 O\n0.971480 0.397238 0.965450 O\n0.471480 0.602762 0.534550 O\n0.613746 0.897530 0.875330 F\n0.113746 0.102470 0.624670 F\n0.386254 0.102470 0.124670 F\n0.886254 0.897530 0.375330 F\n0.078115 0.679511 0.578178 F\n0.578115 0.320489 0.921822 F\n0.921885 0.320489 0.421822 F\n0.421885 0.679511 0.078178 F\n0.864113 0.888962 0.667332 F\n0.364113 0.111038 0.832668 F\n0.135887 0.111038 0.332668 F\n0.635887 0.888962 0.167332 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Si",
"Hg",
"O",
"F"
],
"chemical_system": "F-Hg-O-Si",
"density": 5.220525334359565,
"density_atomic": 0.06011704224724996,
"volume": 365.95280102966785,
"volume_molar": 10.017360360531512,
"formula_full": "Si2 Hg4 O4 F12",
"formula_reduced": "SiHg2(OF3)2",
"formula_anonymous": "AB2C2D6",
"energy": -98.82475229,
"energy_per_atom": -4.4920341950000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.63675229,
"band_gap": 2.5345000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.065000Z",
"spacegroup": 14
}
]
}