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{
"id": "mp-1044771",
"created_at": "2022-09-04T14:47:16.620568Z",
"structure_string": "Ca2 Pr2 W4 O12\n1.0\n5.636436 0.000000 0.000000\n0.000000 5.902265 0.000000\n0.000000 0.088143 8.055200\nCa Pr W O\n2 2 4 12\ndirect\n0.517595 0.804655 0.741269 Ca\n0.017595 0.195345 0.258731 Ca\n0.979876 0.307561 0.739896 Pr\n0.479876 0.692439 0.260104 Pr\n0.998972 0.751994 0.500438 W\n0.000486 0.752116 0.999539 W\n0.500486 0.247884 0.000461 W\n0.498972 0.248006 0.499562 W\n0.891717 0.786981 0.240819 O\n0.808903 0.054531 0.557528 O\n0.804889 0.042976 0.940822 O\n0.698626 0.540215 0.940442 O\n0.688952 0.554263 0.557623 O\n0.609813 0.284726 0.240616 O\n0.391717 0.213019 0.759181 O\n0.308903 0.945469 0.442472 O\n0.304889 0.957024 0.059178 O\n0.188952 0.445737 0.442377 O\n0.198626 0.459785 0.059558 O\n0.109813 0.715274 0.759384 O\n",
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{
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{
"id": "mp-975170",
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"structure_string": "Rb2 Hg6\n1.0\n3.821519 -6.619065 0.000000\n3.821519 6.619065 0.000000\n0.000000 0.000000 5.646818\nRb Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.144779 0.289557 0.250000 Hg\n0.710443 0.855221 0.250000 Hg\n0.144779 0.855221 0.250000 Hg\n0.855221 0.710443 0.750000 Hg\n0.289557 0.144779 0.750000 Hg\n0.855221 0.144779 0.750000 Hg\n",
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{
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"structure_string": "Be2 Re1 Cl1\n1.0\n0.000000 2.920416 2.920416\n2.920416 0.000000 2.920416\n2.920416 2.920416 0.000000\nBe Re Cl\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Be\n0.750000 0.750000 0.750000 Re\n0.500000 0.500000 0.500000 Cl\n",
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{
"id": "mp-1205436",
"created_at": "2022-09-04T14:42:11.607948Z",
"structure_string": "Fe12 C4\n1.0\n-4.203356 4.203356 2.112064\n4.203356 -4.203356 2.112064\n4.203356 4.203356 -2.112064\nFe C\n12 4\ndirect\n0.500000 0.856090 0.356090 Fe\n0.500000 0.143910 0.643910 Fe\n0.143910 0.500000 0.643910 Fe\n0.856090 0.500000 0.356090 Fe\n0.993570 0.993570 0.391498 Fe\n0.602072 0.602072 0.608502 Fe\n0.006430 0.397928 0.000000 Fe\n0.397928 0.006430 0.000000 Fe\n0.163233 0.163233 0.803772 Fe\n0.359460 0.359460 0.196228 Fe\n0.836767 0.640540 0.000000 Fe\n0.640540 0.836767 0.000000 Fe\n0.710001 0.000000 0.710001 C\n0.289999 0.000000 0.289999 C\n0.000000 0.710001 0.710001 C\n0.000000 0.289999 0.289999 C\n",
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"density": 7.989593513652556,
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"volume": 149.2654907064194,
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"formula_full": "Fe12 C4",
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"updated_at": "2021-11-28T01:35:48.817000Z",
"spacegroup": 121
},
{
"id": "mp-1193010",
"created_at": "2022-09-04T14:46:04.984924Z",
"structure_string": "Gd2 Mn17 C3\n1.0\n4.849230 -4.301492 0.000000\n4.849230 4.301492 0.000000\n1.033607 0.000000 6.399181\nGd Mn C\n2 17 3\ndirect\n0.650163 0.650163 0.650163 Gd\n0.349837 0.349837 0.349837 Gd\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.721045 0.278955 0.000000 Mn\n0.000000 0.721045 0.278955 Mn\n0.278955 0.000000 0.721045 Mn\n0.000000 0.278955 0.721045 Mn\n0.721045 0.000000 0.278955 Mn\n0.278955 0.721045 0.000000 Mn\n0.338437 0.338437 0.867223 Mn\n0.867223 0.338437 0.338437 Mn\n0.338437 0.867223 0.338437 Mn\n0.661563 0.661563 0.132777 Mn\n0.132777 0.661563 0.661563 Mn\n0.661563 0.132777 0.661563 Mn\n0.906384 0.906384 0.906384 Mn\n0.093616 0.093616 0.093616 Mn\n0.500000 0.500000 0.000000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n",
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"elements": [
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"formula_full": "Gd2 Mn17 C3",
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{
"id": "mp-1211948",
"created_at": "2022-09-04T14:44:07.990791Z",
"structure_string": "La4 Ga18 Ru6\n1.0\n3.837145 -6.561009 0.000000\n3.837145 6.561009 0.000000\n0.000000 0.000000 9.976891\nLa Ga Ru\n4 18 6\ndirect\n0.997023 0.669236 0.250000 La\n0.002977 0.330764 0.750000 La\n0.669236 0.997023 0.250000 La\n0.330764 0.002977 0.750000 La\n0.130235 0.130235 0.250000 Ga\n0.869765 0.869765 0.750000 Ga\n0.008455 0.335207 0.071494 Ga\n0.991545 0.664793 0.928506 Ga\n0.991545 0.664793 0.571495 Ga\n0.335207 0.008455 0.428505 Ga\n0.008455 0.335207 0.428505 Ga\n0.664793 0.991545 0.571495 Ga\n0.664793 0.991545 0.928505 Ga\n0.335207 0.008455 0.071495 Ga\n0.339198 0.339198 0.553369 Ga\n0.660802 0.660802 0.446631 Ga\n0.660802 0.660802 0.053369 Ga\n0.339198 0.339198 0.946631 Ga\n0.335948 0.542660 0.250000 Ga\n0.664052 0.457340 0.750000 Ga\n0.542660 0.335948 0.250000 Ga\n0.457340 0.664052 0.750000 Ga\n0.672607 0.327393 0.000000 Ru\n0.327393 0.672607 0.000000 Ru\n0.327393 0.672607 0.500000 Ru\n0.672607 0.327393 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
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{
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{
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{
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"structure_string": "Nd4 Sn8 Ir1\n1.0\n0.000000 0.000000 4.511682\n4.539744 0.000000 0.000000\n0.000000 17.441373 0.000000\nNd Sn Ir\n4 8 1\ndirect\n0.250000 0.000000 0.099575 Nd\n0.250000 0.500000 0.606738 Nd\n0.750000 0.500000 0.395818 Nd\n0.750000 0.000000 0.898599 Nd\n0.250000 0.500000 0.234967 Sn\n0.250000 0.000000 0.748709 Sn\n0.750000 0.000000 0.234976 Sn\n0.750000 0.500000 0.754503 Sn\n0.250000 0.000000 0.461853 Sn\n0.250000 0.500000 0.940777 Sn\n0.750000 0.500000 0.058056 Sn\n0.750000 0.000000 0.571715 Sn\n0.250000 0.000000 0.313715 Ir\n",
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{
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"structure_string": "Er6 Zn30\n1.0\n4.438068 -7.686960 0.000000\n4.438068 7.686960 0.000000\n0.000000 0.000000 9.033519\nEr Zn\n6 30\ndirect\n0.189448 0.378896 0.250000 Er\n0.810552 0.189448 0.750000 Er\n0.378896 0.189448 0.750000 Er\n0.621104 0.810552 0.250000 Er\n0.189448 0.810552 0.250000 Er\n0.810552 0.621104 0.750000 Er\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.019295 Zn\n0.666667 0.333333 0.519295 Zn\n0.666667 0.333333 0.980705 Zn\n0.333333 0.666667 0.480705 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.567716 0.135431 0.250000 Zn\n0.432284 0.567716 0.750000 Zn\n0.135431 0.567716 0.750000 Zn\n0.864569 0.432284 0.250000 Zn\n0.567716 0.432284 0.250000 Zn\n0.432284 0.864569 0.750000 Zn\n0.839547 0.679094 0.092825 Zn\n0.160453 0.839547 0.592825 Zn\n0.679094 0.839547 0.592825 Zn\n0.320906 0.160453 0.092825 Zn\n0.839547 0.160453 0.092825 Zn\n0.160453 0.320906 0.907175 Zn\n0.160453 0.839547 0.907175 Zn\n0.160453 0.320906 0.592825 Zn\n0.679094 0.839547 0.907175 Zn\n0.320906 0.160453 0.407175 Zn\n0.839547 0.679094 0.407175 Zn\n0.839547 0.160453 0.407175 Zn\n",
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{
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"structure_string": "Yb1 Cd1 O3\n1.0\n4.107449 0.000000 0.000000\n0.000000 4.107449 0.000000\n0.000000 0.000000 4.107449\nYb Cd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.499999 0.499999 0.499999 Cd\n0.499999 0.499999 0.000000 O\n0.499999 0.000000 0.499999 O\n0.000000 0.499999 0.499999 O\n",
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"Yb",
"Cd",
"O"
],
"chemical_system": "Cd-O-Yb",
"density": 7.990284409775507,
"density_atomic": 0.07215284583788233,
"volume": 69.29733598081943,
"volume_molar": 8.346366231390144,
"formula_full": "Yb1 Cd1 O3",
"formula_reduced": "YbCdO3",
"formula_anonymous": "ABC3",
"energy": -24.97336137,
"energy_per_atom": -4.994672274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.91236137,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.011000Z",
"spacegroup": 221
}
]
}