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{
"id": "mp-1105571",
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{
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"structure_string": "Y2 Fe17\n1.0\n4.792476 -4.254146 0.000000\n4.792476 4.254146 0.000000\n1.016189 0.000000 6.327159\nY Fe\n2 17\ndirect\n0.659171 0.659171 0.659171 Y\n0.340829 0.340829 0.340829 Y\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.707498 0.292502 0.000000 Fe\n0.000000 0.707498 0.292502 Fe\n0.292502 0.000000 0.707498 Fe\n0.000000 0.292502 0.707498 Fe\n0.707498 0.000000 0.292502 Fe\n0.292502 0.707498 0.000000 Fe\n0.343481 0.343481 0.845625 Fe\n0.845625 0.343481 0.343481 Fe\n0.343481 0.845625 0.343481 Fe\n0.656519 0.656519 0.154375 Fe\n0.154375 0.656519 0.656519 Fe\n0.656519 0.154375 0.656519 Fe\n0.903612 0.903612 0.903612 Fe\n0.096388 0.096388 0.096388 Fe\n",
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{
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"structure_string": "Nd14 Pt6\n1.0\n0.000000 0.000000 -6.522630\n-5.087470 -8.835974 0.000000\n-5.087470 8.835974 0.000000\nNd Pt\n14 6\ndirect\n0.456522 0.333278 0.666722 Nd\n0.956522 0.666722 0.333278 Nd\n0.247869 0.127030 0.872970 Nd\n0.248388 0.745666 0.872773 Nd\n0.248388 0.127227 0.254334 Nd\n0.747869 0.872970 0.127030 Nd\n0.748388 0.254334 0.127227 Nd\n0.748388 0.872773 0.745666 Nd\n0.441786 0.537736 0.462264 Nd\n0.442076 0.924861 0.462297 Nd\n0.442076 0.537703 0.075139 Nd\n0.941786 0.462264 0.537736 Nd\n0.942076 0.075139 0.537703 Nd\n0.942076 0.462297 0.924861 Nd\n0.188470 0.810953 0.189047 Pt\n0.188712 0.378072 0.188847 Pt\n0.188712 0.811153 0.621928 Pt\n0.688470 0.189047 0.810953 Pt\n0.688712 0.621928 0.811153 Pt\n0.688712 0.188847 0.378072 Pt\n",
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{
"id": "mp-1105566",
"created_at": "2022-09-04T14:45:04.913591Z",
"structure_string": "K2 La2 Mn2 W2 O12\n1.0\n5.727395 0.000000 -0.047649\n0.000000 5.762253 0.000000\n0.003748 0.000000 8.263775\nK La Mn W O\n2 2 2 2 12\ndirect\n0.243106 0.757695 0.000738 K\n0.756894 0.257695 0.999262 K\n0.249290 0.807666 0.499934 La\n0.750710 0.307666 0.500066 La\n0.746239 0.775169 0.244066 Mn\n0.253761 0.275169 0.755934 Mn\n0.757545 0.769268 0.750344 W\n0.242455 0.269268 0.249656 W\n0.542318 0.027519 0.693224 O\n0.457682 0.527519 0.306776 O\n0.510781 0.059061 0.307471 O\n0.489219 0.559061 0.692529 O\n0.978750 0.472008 0.246034 O\n0.021250 0.972008 0.753966 O\n0.950043 0.493900 0.756917 O\n0.049957 0.993900 0.243083 O\n0.825746 0.746826 0.505480 O\n0.174254 0.246826 0.494520 O\n0.707370 0.774277 0.974629 O\n0.292630 0.274277 0.025371 O\n",
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{
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"created_at": "2022-09-04T14:47:23.356687Z",
"structure_string": "Ni8 Bi8 S1 I1\n1.0\n9.849049 0.000000 0.000000\n0.000000 9.849049 0.000000\n0.000000 0.000000 4.210371\nNi Bi S I\n8 8 1 1\ndirect\n0.088034 0.820347 0.501404 Ni\n0.911966 0.179653 0.501404 Ni\n0.820347 0.911966 0.501404 Ni\n0.179653 0.088034 0.501404 Ni\n0.189577 0.938002 0.001301 Ni\n0.810423 0.061998 0.001301 Ni\n0.938002 0.810423 0.001301 Ni\n0.061998 0.189577 0.001301 Ni\n0.356552 0.878047 0.502543 Bi\n0.643448 0.121953 0.502543 Bi\n0.878047 0.643448 0.502543 Bi\n0.121953 0.356552 0.502543 Bi\n0.171285 0.663306 0.000220 Bi\n0.828715 0.336694 0.000220 Bi\n0.663306 0.828715 0.000220 Bi\n0.336694 0.171285 0.000220 Bi\n0.000000 0.000000 0.252253 S\n0.500000 0.500000 0.515275 I\n",
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{
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{
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{
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"structure_string": "Y4 Ga4 Pd8\n1.0\n5.619308 0.000000 0.000000\n0.000000 7.184596 0.000000\n0.000000 0.000000 7.407917\nY Ga Pd\n4 4 8\ndirect\n0.355507 0.750000 0.031860 Y\n0.144493 0.750000 0.531860 Y\n0.644493 0.250000 0.968140 Y\n0.855507 0.250000 0.468140 Y\n0.643706 0.750000 0.385661 Ga\n0.856294 0.750000 0.885661 Ga\n0.356294 0.250000 0.614339 Ga\n0.143706 0.250000 0.114339 Ga\n0.910271 0.551295 0.182888 Pd\n0.589729 0.948705 0.682888 Pd\n0.089729 0.051295 0.817112 Pd\n0.410271 0.448705 0.317112 Pd\n0.089729 0.448705 0.817112 Pd\n0.410271 0.051295 0.317112 Pd\n0.910271 0.948705 0.182888 Pd\n0.589729 0.551295 0.682888 Pd\n",
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{
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"created_at": "2022-09-04T14:42:18.208657Z",
"structure_string": "Ca10 Cd2 Cu4\n1.0\n-3.954593 3.954593 7.347853\n3.954593 -3.954593 7.347853\n3.954593 3.954593 -7.347853\nCa Cd Cu\n10 2 4\ndirect\n0.528488 0.028488 0.836604 Ca\n0.191884 0.691884 0.163396 Ca\n0.028488 0.191884 0.500000 Ca\n0.691884 0.528488 0.500000 Ca\n0.471512 0.971512 0.163396 Ca\n0.808116 0.308116 0.836604 Ca\n0.971512 0.808116 0.500000 Ca\n0.308116 0.471512 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.000000 Cd\n0.750000 0.750000 0.000000 Cd\n0.614159 0.885841 0.500000 Cu\n0.385841 0.114159 0.500000 Cu\n0.114159 0.614159 0.728318 Cu\n0.885841 0.385841 0.271682 Cu\n",
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{
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"created_at": "2022-09-04T14:39:29.489282Z",
"structure_string": "La1 As12 Os4\n1.0\n-4.327905 4.327905 4.327905\n4.327905 -4.327905 4.327905\n4.327905 4.327905 -4.327905\nLa As Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 La\n0.347458 0.197962 0.850504 As\n0.652542 0.802038 0.149496 As\n0.652542 0.503046 0.850504 As\n0.347458 0.496954 0.149496 As\n0.197962 0.850504 0.347458 As\n0.802038 0.149496 0.652542 As\n0.503046 0.850504 0.652542 As\n0.496954 0.149496 0.347458 As\n0.850504 0.347458 0.197962 As\n0.149496 0.652542 0.802038 As\n0.850504 0.652542 0.503046 As\n0.149496 0.347458 0.496954 As\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"As",
"Os"
],
"chemical_system": "As-La-Os",
"density": 9.212113270663604,
"density_atomic": 0.05242709240203374,
"volume": 324.25982867095905,
"volume_molar": 11.486696065117643,
"formula_full": "La1 As12 Os4",
"formula_reduced": "La(As3Os)4",
"formula_anonymous": "AB4C12",
"energy": -112.06893226,
"energy_per_atom": -6.5922901329411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.06893226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002069,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.727000Z",
"spacegroup": 204
},
{
"id": "mp-1105554",
"created_at": "2022-09-04T14:47:27.783481Z",
"structure_string": "Tm8 Re4 C8\n1.0\n5.036406 0.000000 0.000000\n0.000000 6.516704 0.000000\n0.000000 0.000000 9.728981\nTm Re C\n8 4 8\ndirect\n0.250000 0.817823 0.943968 Tm\n0.250000 0.317823 0.556032 Tm\n0.750000 0.182177 0.056032 Tm\n0.750000 0.682177 0.443968 Tm\n0.250000 0.468770 0.218133 Tm\n0.250000 0.968770 0.281867 Tm\n0.750000 0.531230 0.781867 Tm\n0.750000 0.031230 0.718133 Tm\n0.250000 0.276163 0.867515 Re\n0.250000 0.776163 0.632485 Re\n0.750000 0.723837 0.132485 Re\n0.750000 0.223837 0.367515 Re\n0.250000 0.042038 0.740211 C\n0.250000 0.542038 0.759789 C\n0.750000 0.957962 0.259789 C\n0.750000 0.457962 0.240211 C\n0.250000 0.673145 0.445966 C\n0.250000 0.173145 0.054034 C\n0.750000 0.326855 0.554034 C\n0.750000 0.826855 0.945966 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Re",
"C"
],
"chemical_system": "C-Re-Tm",
"density": 11.401192756333677,
"density_atomic": 0.0626345429574478,
"volume": 319.3126197725663,
"volume_molar": 9.614727713573766,
"formula_full": "Tm8 Re4 C8",
"formula_reduced": "Tm2ReC2",
"formula_anonymous": "AB2C2",
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0025906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.824000Z",
"spacegroup": 62
}
]
}