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{
"id": "mp-1220983",
"created_at": "2022-09-04T14:48:21.293399Z",
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{
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"spacegroup": 71
},
{
"id": "mp-1226961",
"created_at": "2022-09-04T14:48:21.312624Z",
"structure_string": "Ce2 Pr4 S8\n1.0\n-4.321010 4.321010 4.323213\n4.321010 -4.321010 4.323213\n4.321010 4.321010 -4.323213\nCe Pr S\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.375000 0.504114 0.629114 Pr\n0.875000 0.745886 0.370886 Pr\n0.495886 0.125000 0.870886 Pr\n0.254114 0.625000 0.129114 Pr\n0.974668 0.372344 0.249335 S\n0.123010 0.725333 0.750665 S\n0.626990 0.877656 0.102323 S\n0.775332 0.524667 0.897677 S\n0.122344 0.224668 0.749335 S\n0.475333 0.373010 0.250665 S\n0.627656 0.876990 0.602323 S\n0.274667 0.025332 0.397677 S\n",
"nsites": 14,
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"elements": [
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"density": 5.6592078448390915,
"density_atomic": 0.04336015922179491,
"volume": 322.87704314893114,
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"formula_full": "Ce2 Pr4 S8",
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},
{
"id": "mp-1079935",
"created_at": "2022-09-04T14:48:21.318950Z",
"structure_string": "Li2 Ca2 H6\n1.0\n4.407127 -2.605566 0.000000\n4.407127 2.605566 0.000000\n2.866673 0.000000 4.241924\nLi Ca H\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.698431 0.801569 0.250000 H\n0.250000 0.698431 0.801569 H\n0.801569 0.250000 0.698431 H\n0.750000 0.301569 0.198431 H\n0.198431 0.750000 0.301569 H\n0.301569 0.198431 0.750000 H\n",
"nsites": 10,
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"formula_anonymous": "ABC3",
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"spacegroup": 167
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{
"id": "mp-675926",
"created_at": "2022-09-04T14:48:21.332767Z",
"structure_string": "Li2 B2 H8\n1.0\n4.072911 0.000000 0.000000\n-0.000264 4.080363 0.000000\n-0.010607 -0.019123 5.066643\nLi B H\n2 2 8\ndirect\n0.991668 0.010515 0.000832 Li\n0.495239 0.492378 0.501655 Li\n0.501138 0.495693 0.002732 B\n0.995871 0.003016 0.500112 B\n0.000815 0.758846 0.639506 H\n0.239011 0.000428 0.360877 H\n0.999466 0.252706 0.632939 H\n0.499693 0.245436 0.872560 H\n0.254427 0.503064 0.139071 H\n0.748938 0.501414 0.139010 H\n0.500927 0.739669 0.862901 H\n0.743706 0.998129 0.369204 H\n",
"nsites": 12,
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"elements": [
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"B",
"H"
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"density": 0.8591874231450204,
"density_atomic": 0.14251389851492313,
"volume": 84.20231377463467,
"volume_molar": 4.225651548904475,
"formula_full": "Li2 B2 H8",
"formula_reduced": "LiBH4",
"formula_anonymous": "ABC4",
"energy": -49.20345080999999,
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"updated_at": "2021-11-28T01:39:30.246000Z",
"spacegroup": 2
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{
"id": "mp-1104443",
"created_at": "2022-09-04T14:48:21.339427Z",
"structure_string": "Dy3 Ga8 Ir3\n1.0\n-2.102116 4.944319 6.159752\n2.102116 -4.944319 6.159752\n2.102116 4.944319 -6.159752\nDy Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Dy\n0.168068 0.168068 0.000000 Dy\n0.831932 0.831932 0.000000 Dy\n0.089305 0.374703 0.714602 Ga\n0.910695 0.625297 0.285398 Ga\n0.660102 0.374703 0.285398 Ga\n0.339898 0.625297 0.714602 Ga\n0.796439 0.167950 0.628489 Ga\n0.203561 0.832050 0.371511 Ga\n0.539461 0.167950 0.371511 Ga\n0.460539 0.832050 0.628489 Ga\n0.000000 0.500000 0.500000 Ir\n0.781208 0.000000 0.781208 Ir\n0.218792 0.000000 0.218792 Ir\n",
"nsites": 14,
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"elements": [
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"Ga",
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"chemical_system": "Dy-Ga-Ir",
"density": 10.517103883313089,
"density_atomic": 0.05466906626507102,
"volume": 256.08632004283623,
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"formula_full": "Dy3 Ga8 Ir3",
"formula_reduced": "Dy3Ga8Ir3",
"formula_anonymous": "A3B3C8",
"energy": -73.79986513,
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"spacegroup": 71
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{
"id": "mp-1101912",
"created_at": "2022-09-04T14:48:21.349123Z",
"structure_string": "Ba4 Si4 Pt4\n1.0\n6.716685 0.000000 0.000000\n0.000000 6.716685 0.000000\n0.000000 0.000000 6.716685\nBa Si Pt\n4 4 4\ndirect\n0.881907 0.881907 0.881907 Ba\n0.618093 0.118093 0.381907 Ba\n0.118093 0.381907 0.618093 Ba\n0.381907 0.618093 0.118093 Ba\n0.594802 0.594802 0.594802 Si\n0.905198 0.405198 0.094802 Si\n0.405198 0.094802 0.905198 Si\n0.094802 0.905198 0.405198 Si\n0.156056 0.156056 0.156056 Pt\n0.343944 0.843944 0.656056 Pt\n0.843944 0.656056 0.343944 Pt\n0.656056 0.343944 0.843944 Pt\n",
"nsites": 12,
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"elements": [
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"Pt"
],
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"density": 7.902148700368788,
"density_atomic": 0.0396019255081677,
"volume": 303.01556921834674,
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"formula_full": "Ba4 Si4 Pt4",
"formula_reduced": "BaSiPt",
"formula_anonymous": "ABC",
"energy": -64.76366748999999,
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"updated_at": "2021-11-28T01:38:49.610000Z",
"spacegroup": 198
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{
"id": "mp-1191015",
"created_at": "2022-09-04T14:48:21.361691Z",
"structure_string": "Li8 Nd8 Sn8\n1.0\n4.776692 -8.273473 0.000000\n4.776692 8.273473 0.000000\n0.000000 0.000000 7.680409\nLi Nd Sn\n8 8 8\ndirect\n0.166539 0.333078 0.288334 Li\n0.166539 0.833461 0.288334 Li\n0.666922 0.833461 0.288334 Li\n0.833461 0.666922 0.788334 Li\n0.833461 0.166539 0.788334 Li\n0.333078 0.166539 0.788334 Li\n0.333333 0.666667 0.660832 Li\n0.666667 0.333333 0.160832 Li\n0.512987 0.025975 0.495554 Nd\n0.512987 0.487013 0.495554 Nd\n0.974025 0.487013 0.495554 Nd\n0.487013 0.974025 0.995554 Nd\n0.487013 0.512987 0.995554 Nd\n0.025975 0.512987 0.995554 Nd\n0.000000 0.000000 0.502906 Nd\n0.000000 0.000000 0.002906 Nd\n0.167309 0.334619 0.728693 Sn\n0.167309 0.832691 0.728693 Sn\n0.665381 0.832691 0.728693 Sn\n0.832691 0.665381 0.228693 Sn\n0.832691 0.167309 0.228693 Sn\n0.334619 0.167309 0.228693 Sn\n0.333333 0.666667 0.269506 Sn\n0.666667 0.333333 0.769506 Sn\n",
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{
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"structure_string": "Mn7 Ni8 Sn1\n1.0\n13.727902 -2.070189 0.000000\n13.727902 2.070189 0.000000\n13.415714 0.000000 3.572057\nMn Ni Sn\n7 8 1\ndirect\n0.376990 0.376990 0.376990 Mn\n0.125858 0.125858 0.125858 Mn\n0.623010 0.623010 0.623010 Mn\n0.874142 0.874142 0.874142 Mn\n0.248062 0.248062 0.248062 Mn\n0.500000 0.500000 0.500000 Mn\n0.751938 0.751938 0.751938 Mn\n0.065114 0.065114 0.065114 Ni\n0.812886 0.812886 0.812886 Ni\n0.308584 0.308584 0.308584 Ni\n0.561858 0.561858 0.561858 Ni\n0.691416 0.691416 0.691416 Ni\n0.438142 0.438142 0.438142 Ni\n0.934886 0.934886 0.934886 Ni\n0.187114 0.187114 0.187114 Ni\n0.000000 0.000000 0.000000 Sn\n",
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"volume": 203.03108844718219,
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"formula_full": "Mn7 Ni8 Sn1",
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"formula_anonymous": "AB7C8",
"energy": -115.49614223,
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{
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"created_at": "2022-09-04T14:48:21.365341Z",
"structure_string": "Li2 Sn1 Ir1\n1.0\n0.000000 3.066406 3.066406\n3.066406 0.000000 3.066406\n3.066406 3.066406 0.000000\nLi Sn Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Ir\n",
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"density": 9.353156219751366,
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"volume": 57.665885291672915,
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"formula_full": "Li2 Sn1 Ir1",
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{
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"structure_string": "La1 S1\n1.0\n0.000000 2.937720 2.937720\n2.937720 0.000000 2.937720\n2.937720 2.937720 0.000000\nLa S\n1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 S\n",
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"volume": 50.7062152280713,
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{
"id": "mp-1100920",
"created_at": "2022-09-04T14:48:21.303327Z",
"structure_string": "V2 H20 S4 N4 O16\n1.0\n5.137364 -0.203581 0.000000\n-0.197657 6.718905 0.000000\n0.000000 0.000000 13.484340\nV H S N O\n2 20 4 4 16\ndirect\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.978817 0.147433 0.180837 H\n0.929203 0.655134 0.434163 H\n0.920373 0.607058 0.825379 H\n0.021183 0.852567 0.819163 H\n0.121920 0.255158 0.280179 H\n0.176586 0.681736 0.750670 H\n0.378080 0.244842 0.780179 H\n0.323414 0.818264 0.250670 H\n0.478817 0.647433 0.319163 H\n0.420373 0.107058 0.674621 H\n0.429203 0.155134 0.065837 H\n0.521183 0.352567 0.680837 H\n0.570797 0.844866 0.934163 H\n0.579627 0.892942 0.325379 H\n0.676586 0.181736 0.749330 H\n0.621920 0.755158 0.219821 H\n0.823414 0.318264 0.249330 H\n0.878080 0.744842 0.719821 H\n0.070797 0.344866 0.565837 H\n0.079627 0.392942 0.174621 H\n0.019054 0.759529 0.066759 S\n0.519054 0.259529 0.433241 S\n0.480946 0.740471 0.566759 S\n0.980946 0.240471 0.933241 S\n0.999801 0.720371 0.779149 N\n0.499801 0.220371 0.720851 N\n0.500199 0.779629 0.279149 N\n0.000199 0.279629 0.220851 N\n0.970258 0.220900 0.582009 O\n0.081989 0.897532 0.153316 O\n0.188577 0.576371 0.084363 O\n0.265371 0.333670 0.907113 O\n0.234629 0.166330 0.407113 O\n0.311423 0.923629 0.584363 O\n0.418011 0.602468 0.653316 O\n0.529742 0.279100 0.082009 O\n0.470258 0.720900 0.917991 O\n0.581989 0.397532 0.346684 O\n0.688577 0.076371 0.415637 O\n0.765371 0.833670 0.592887 O\n0.734629 0.666330 0.092887 O\n0.811423 0.423629 0.915637 O\n0.918011 0.102468 0.846684 O\n0.029742 0.779100 0.417991 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"V",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S-V",
"density": 2.00849105777655,
"density_atomic": 0.09894546155977896,
"volume": 464.9025763774785,
"volume_molar": 6.086323379634406,
"formula_full": "V2 H20 S4 N4 O16",
"formula_reduced": "VH10S2(NO4)2",
"formula_anonymous": "AB2C2D8E10",
"energy": -272.56112458,
"energy_per_atom": -5.925241838695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.72512458,
"band_gap": 1.7481,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:59.756000Z",
"spacegroup": 14
}
]
}