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{
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"results": [
{
"id": "mp-1225918",
"created_at": "2022-09-04T14:44:18.120154Z",
"structure_string": "Dy3 Ga6 Ni9\n1.0\n0.000000 0.000000 -4.101481\n-8.726222 0.000003 0.000000\n-4.363114 7.557128 0.000000\nDy Ga Ni\n3 6 9\ndirect\n0.500000 0.333206 0.333315 Dy\n0.500000 0.666685 0.666794 Dy\n0.000000 0.000064 0.999936 Dy\n0.000000 0.515011 0.484989 Ga\n0.000000 0.484921 0.999979 Ga\n0.000000 0.000021 0.515079 Ga\n0.500000 0.270313 0.729687 Ga\n0.500000 0.729208 0.999922 Ga\n0.500000 0.000078 0.270792 Ga\n0.000000 0.175858 0.194982 Ni\n0.000000 0.194881 0.629215 Ni\n0.000000 0.629113 0.175784 Ni\n0.000000 0.805018 0.824142 Ni\n0.000000 0.370785 0.805119 Ni\n0.000000 0.824216 0.370887 Ni\n0.500000 0.704309 0.295691 Ni\n0.500000 0.296107 0.999894 Ni\n0.500000 0.000106 0.703893 Ni\n",
"nsites": 18,
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"volume": 270.47283522357804,
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"formula_full": "Dy3 Ga6 Ni9",
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"updated_at": "2021-11-28T01:36:41.829000Z",
"spacegroup": 189
},
{
"id": "mp-1223946",
"created_at": "2022-09-04T14:44:21.720160Z",
"structure_string": "Hf2 Ga3 Ni1\n1.0\n-4.154843 0.000000 0.000000\n-2.077421 -3.241735 3.706975\n2.077421 3.201108 3.672381\nHf Ga Ni\n2 3 1\ndirect\n0.743320 0.718379 0.205020 Hf\n0.246190 0.297512 0.789892 Hf\n0.473585 0.672318 0.619487 Ga\n0.040288 0.137092 0.217669 Ga\n0.943937 0.895346 0.783219 Ga\n0.552680 0.279353 0.384713 Ni\n",
"nsites": 6,
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"elements": [
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"density": 10.505380688973874,
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"volume": 98.76607487029108,
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"formula_full": "Hf2 Ga3 Ni1",
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"updated_at": "2021-11-28T01:36:31.075000Z",
"spacegroup": 8
},
{
"id": "mp-30849",
"created_at": "2022-09-04T14:44:18.125390Z",
"structure_string": "Ta2 Pt4\n1.0\n2.426657 -4.247978 0.000000\n2.426657 4.247978 0.000000\n0.000000 0.000000 4.790695\nTa Pt\n2 4\ndirect\n0.771617 0.771617 0.250000 Ta\n0.228383 0.228383 0.750000 Ta\n0.121723 0.445669 0.250000 Pt\n0.554331 0.878277 0.750000 Pt\n0.878277 0.554331 0.750000 Pt\n0.445669 0.121723 0.250000 Pt\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Pt-Ta",
"density": 19.20366660789256,
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"volume": 98.76866222056455,
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"formula_full": "Ta2 Pt4",
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"formula_anonymous": "AB2",
"energy": -52.4810049,
"energy_per_atom": -8.74683415,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:35.228000Z",
"spacegroup": 63
},
{
"id": "mp-1188069",
"created_at": "2022-09-04T14:44:23.040122Z",
"structure_string": "Zr4 Ni14\n1.0\n4.098408 2.338380 0.000000\n-4.098408 2.338380 0.000000\n0.000000 1.193547 12.057346\nZr Ni\n4 14\ndirect\n0.732849 0.732849 0.886443 Zr\n0.790778 0.790778 0.614726 Zr\n0.209222 0.209222 0.385274 Zr\n0.267151 0.267151 0.113557 Zr\n0.381707 0.052309 0.921949 Ni\n0.052309 0.381707 0.921949 Ni\n0.269532 0.765178 0.750204 Ni\n0.765178 0.269532 0.750204 Ni\n0.261024 0.261024 0.749595 Ni\n0.138819 0.471862 0.578034 Ni\n0.471862 0.138819 0.578034 Ni\n0.861181 0.528138 0.421966 Ni\n0.528138 0.861181 0.421966 Ni\n0.738976 0.738976 0.250405 Ni\n0.730468 0.234822 0.249796 Ni\n0.234822 0.730468 0.249796 Ni\n0.618293 0.947691 0.078051 Ni\n0.947691 0.618293 0.078051 Ni\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Zr",
"Ni"
],
"chemical_system": "Ni-Zr",
"density": 8.52594960358833,
"density_atomic": 0.07788619852307345,
"volume": 231.1064134766775,
"volume_molar": 7.731974180529516,
"formula_full": "Zr4 Ni14",
"formula_reduced": "Zr2Ni7",
"formula_anonymous": "A2B7",
"energy": -122.73574843,
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"updated_at": "2021-11-28T01:36:20.562000Z",
"spacegroup": 12
},
{
"id": "mp-567731",
"created_at": "2022-09-04T14:44:14.447574Z",
"structure_string": "Nb12 Se40 Br12\n1.0\n19.578059 0.000000 0.000000\n0.000000 8.023140 0.000000\n0.000000 1.703675 12.804581\nNb Se Br\n12 40 12\ndirect\n0.851830 0.661951 0.331669 Nb\n0.999888 0.747758 0.250106 Nb\n0.499888 0.252242 0.749894 Nb\n0.147848 0.821871 0.164674 Nb\n0.500112 0.747758 0.250106 Nb\n0.352152 0.821871 0.164674 Nb\n0.000112 0.252242 0.749894 Nb\n0.648170 0.661951 0.331669 Nb\n0.351830 0.338049 0.668331 Nb\n0.148170 0.338049 0.668331 Nb\n0.852152 0.178129 0.835326 Nb\n0.647848 0.178129 0.835326 Nb\n0.586319 0.951381 0.340508 Se\n0.609340 0.715168 0.131546 Se\n0.250000 0.108506 0.718624 Se\n0.087971 0.981068 0.305647 Se\n0.750000 0.891494 0.281376 Se\n0.542397 0.967529 0.862822 Se\n0.750000 0.142273 0.695914 Se\n0.086319 0.048619 0.659492 Se\n0.413681 0.048619 0.659492 Se\n0.250000 0.236157 0.545102 Se\n0.607980 0.451536 0.708591 Se\n0.890660 0.715168 0.131546 Se\n0.541255 0.721402 0.449034 Se\n0.250000 0.056987 0.154436 Se\n0.571007 0.416317 0.886620 Se\n0.587971 0.018932 0.694353 Se\n0.926823 0.463624 0.237467 Se\n0.109340 0.284832 0.868454 Se\n0.426823 0.536376 0.762533 Se\n0.071007 0.583683 0.113380 Se\n0.041255 0.278598 0.550966 Se\n0.107980 0.548464 0.291409 Se\n0.750000 0.943013 0.845564 Se\n0.428993 0.583683 0.113380 Se\n0.250000 0.857727 0.304086 Se\n0.573177 0.463624 0.237467 Se\n0.912029 0.018932 0.694353 Se\n0.412029 0.981068 0.305647 Se\n0.928993 0.416317 0.886620 Se\n0.042397 0.032471 0.137178 Se\n0.958745 0.721402 0.449034 Se\n0.073177 0.536376 0.762533 Se\n0.892020 0.451536 0.708591 Se\n0.750000 0.763843 0.454898 Se\n0.457603 0.032471 0.137178 Se\n0.390660 0.284832 0.868454 Se\n0.957603 0.967529 0.862822 Se\n0.392020 0.548464 0.291409 Se\n0.458745 0.278598 0.550966 Se\n0.913681 0.951381 0.340508 Se\n0.646717 0.387842 0.481563 Br\n0.146717 0.612158 0.518437 Br\n0.250000 0.619171 0.106566 Br\n0.354326 0.909956 0.953318 Br\n0.353283 0.612158 0.518437 Br\n0.750000 0.474830 0.259471 Br\n0.645674 0.090044 0.046682 Br\n0.250000 0.525170 0.740529 Br\n0.750000 0.380829 0.893434 Br\n0.854326 0.090044 0.046682 Br\n0.853283 0.387842 0.481563 Br\n0.145674 0.909956 0.953318 Br\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Nb",
"Se",
"Br"
],
"chemical_system": "Br-Nb-Se",
"density": 4.319642414313509,
"density_atomic": 0.0318200310256857,
"volume": 2011.3116781167828,
"volume_molar": 18.925628184142308,
"formula_full": "Nb12 Se40 Br12",
"formula_reduced": "Nb3Se10Br3",
"formula_anonymous": "A3B3C10",
"energy": -347.47648319,
"energy_per_atom": -5.42932004984375,
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"band_gap": 1.0205000000000002,
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"updated_at": "2021-11-28T01:36:28.013000Z",
"spacegroup": 11
},
{
"id": "mp-601861",
"created_at": "2022-09-04T14:44:14.461550Z",
"structure_string": "Rb8 In8 S16\n1.0\n5.654668 5.652800 0.000000\n-5.654668 5.652800 0.000000\n0.000000 2.822815 15.591528\nRb In S\n8 8 16\ndirect\n0.722985 0.347305 0.111783 Rb\n0.277699 0.153247 0.888137 Rb\n0.722301 0.846753 0.111863 Rb\n0.153247 0.277699 0.388137 Rb\n0.652695 0.277015 0.388217 Rb\n0.846753 0.722301 0.611863 Rb\n0.347305 0.722985 0.611783 Rb\n0.277015 0.652695 0.888217 Rb\n0.413418 0.790222 0.339335 In\n0.209778 0.586582 0.160665 In\n0.790222 0.413418 0.839335 In\n0.209837 0.083062 0.160034 In\n0.790163 0.916938 0.839966 In\n0.586582 0.209778 0.660665 In\n0.916938 0.790163 0.339966 In\n0.083062 0.209837 0.660034 In\n0.445030 0.070615 0.250076 S\n0.929651 0.070349 0.250000 S\n0.929385 0.554970 0.249924 S\n0.858519 0.233737 0.563462 S\n0.640626 0.767299 0.435000 S\n0.767299 0.640626 0.935000 S\n0.141481 0.766263 0.436538 S\n0.070349 0.929651 0.750000 S\n0.070615 0.445030 0.750076 S\n0.554752 0.445248 0.750000 S\n0.233737 0.858519 0.063462 S\n0.445248 0.554752 0.250000 S\n0.554970 0.929385 0.749924 S\n0.766263 0.141481 0.936538 S\n0.359374 0.232701 0.565000 S\n0.232701 0.359374 0.065000 S\n",
"nsites": 32,
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"elements": [
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"In",
"S"
],
"chemical_system": "In-Rb-S",
"density": 3.524009583796335,
"density_atomic": 0.03210410536820333,
"volume": 996.7572568364905,
"volume_molar": 18.758164075690054,
"formula_full": "Rb8 In8 S16",
"formula_reduced": "RbInS2",
"formula_anonymous": "ABC2",
"energy": -134.30135434,
"energy_per_atom": -4.196917323125,
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"updated_at": "2021-11-28T01:36:43.196000Z",
"spacegroup": 15
},
{
"id": "mp-1246820",
"created_at": "2022-09-04T14:44:18.133402Z",
"structure_string": "Re2 Te2 N2\n1.0\n3.468252 0.000000 0.000000\n0.000000 3.468252 0.000000\n0.000000 0.000000 9.611839\nRe Te N\n2 2 2\ndirect\n0.500000 0.000000 0.113054 Re\n0.000000 0.500000 0.886946 Re\n0.500000 0.000000 0.712837 Te\n0.000000 0.500000 0.287163 Te\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 6,
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"elements": [
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],
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"density": 9.416259407485077,
"density_atomic": 0.05189475571412578,
"volume": 115.61861921178283,
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"formula_full": "Re2 Te2 N2",
"formula_reduced": "ReTeN",
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"energy": -47.485420340000005,
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"updated_at": "2021-11-28T01:36:27.322000Z",
"spacegroup": 129
},
{
"id": "mp-1176775",
"created_at": "2022-09-04T14:44:14.728858Z",
"structure_string": "Li4 Cu8 C8 O28\n1.0\n5.675755 0.000000 0.000000\n0.000000 9.959933 0.000000\n0.000000 3.666577 9.406771\nLi Cu C O\n4 8 8 28\ndirect\n0.433833 0.250897 0.483793 Li\n0.933833 0.249103 0.516207 Li\n0.066167 0.750897 0.483793 Li\n0.566167 0.749103 0.516207 Li\n0.366205 0.213898 0.026984 Cu\n0.133795 0.713898 0.026984 Cu\n0.661683 0.468691 0.120792 Cu\n0.838317 0.968691 0.120792 Cu\n0.161683 0.031309 0.879208 Cu\n0.338317 0.531309 0.879208 Cu\n0.866205 0.286102 0.973016 Cu\n0.633795 0.786102 0.973016 Cu\n0.126681 0.314398 0.219303 C\n0.752162 0.045970 0.359252 C\n0.373319 0.814398 0.219303 C\n0.747838 0.545970 0.359252 C\n0.252162 0.454030 0.640748 C\n0.626681 0.185602 0.780697 C\n0.247838 0.954030 0.640748 C\n0.873319 0.685602 0.780697 C\n0.074823 0.114460 0.018157 O\n0.425177 0.614460 0.018157 O\n0.740267 0.085114 0.217704 O\n0.955305 0.360245 0.121463 O\n0.289153 0.232776 0.198747 O\n0.759733 0.585114 0.217704 O\n0.544695 0.860245 0.121463 O\n0.135337 0.350469 0.324895 O\n0.703747 0.145865 0.404369 O\n0.210847 0.732776 0.198747 O\n0.188794 0.081564 0.565529 O\n0.688794 0.418436 0.434471 O\n0.364663 0.850469 0.324895 O\n0.796253 0.645865 0.404369 O\n0.203747 0.354135 0.595631 O\n0.635337 0.149531 0.675105 O\n0.311206 0.581564 0.565529 O\n0.811206 0.918436 0.434471 O\n0.789153 0.267224 0.801253 O\n0.296253 0.854135 0.595631 O\n0.864663 0.649531 0.675105 O\n0.455305 0.139755 0.878537 O\n0.240267 0.414886 0.782296 O\n0.710847 0.767224 0.801253 O\n0.044695 0.639755 0.878537 O\n0.259733 0.914886 0.782296 O\n0.574823 0.385540 0.981843 O\n0.925177 0.885540 0.981843 O\n",
"nsites": 48,
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"elements": [
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"C",
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],
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"density": 3.3731290983065527,
"density_atomic": 0.0902652539654057,
"volume": 531.7660771042208,
"volume_molar": 6.671604516072148,
"formula_full": "Li4 Cu8 C8 O28",
"formula_reduced": "LiCu2C2O7",
"formula_anonymous": "AB2C2D7",
"energy": -324.7637817,
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"spacegroup": 14
},
{
"id": "mp-1186673",
"created_at": "2022-09-04T14:44:18.808404Z",
"structure_string": "Pm1 Zn1 Ag2\n1.0\n0.000000 3.492512 3.492512\n3.492512 0.000000 3.492512\n3.492512 3.492512 0.000000\nPm Zn Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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"density": 8.305450336713898,
"density_atomic": 0.04694791122482154,
"volume": 85.20080863331754,
"volume_molar": 12.827281561391535,
"formula_full": "Pm1 Zn1 Ag2",
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{
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{
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{
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"structure_string": "Er4 Cu2 O8\n1.0\n2.735391 -5.878356 0.000000\n2.735391 5.878356 0.000000\n0.000000 0.000000 5.467002\nEr Cu O\n4 2 8\ndirect\n0.655025 0.344975 0.000000 Er\n0.344975 0.655025 0.000000 Er\n0.844975 0.155025 0.500000 Er\n0.155025 0.844975 0.500000 Er\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.697515 0.697515 0.198236 O\n0.509737 0.009737 0.250000 O\n0.009737 0.509737 0.250000 O\n0.197515 0.197515 0.301764 O\n0.802485 0.802485 0.698236 O\n0.990263 0.490263 0.750000 O\n0.490263 0.990263 0.750000 O\n0.302485 0.302485 0.801764 O\n",
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]
}