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{
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{
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{
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"structure_string": "Ba1 Mg6 Zr1\n1.0\n6.765755 0.000000 0.000000\n0.000000 6.765755 0.000000\n0.000000 0.000000 4.722961\nBa Mg Zr\n1 6 1\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.278406 0.721594 0.000000 Mg\n0.721594 0.278406 0.000000 Mg\n0.278406 0.278406 0.000000 Mg\n0.721594 0.721594 0.000000 Mg\n0.500000 0.500000 0.500000 Zr\n",
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{
"id": "mp-1184489",
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"structure_string": "Gd1 Tm1 Rh2\n1.0\n0.000000 3.425352 3.425352\n3.425352 0.000000 3.425352\n3.425352 3.425352 0.000000\nGd Tm Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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"structure_string": "Rb2 W1 Cl6\n1.0\n0.000000 5.129153 5.129153\n5.129153 0.000000 5.129153\n5.129153 5.129153 0.000000\nRb W Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 W\n0.233715 0.233715 0.766285 Cl\n0.233715 0.766285 0.233715 Cl\n0.766285 0.233715 0.766285 Cl\n0.766285 0.766285 0.233715 Cl\n0.766285 0.233715 0.233715 Cl\n0.233715 0.766285 0.766285 Cl\n",
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{
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"created_at": "2022-09-04T14:45:30.329367Z",
"structure_string": "Ta3 In2 S6\n1.0\n8.238308 -2.916211 0.000000\n8.238308 2.916211 0.000000\n7.206022 0.000000 4.944416\nTa In S\n3 2 6\ndirect\n0.333342 0.333342 0.333342 Ta\n0.666658 0.666658 0.666658 Ta\n0.000000 0.000000 0.000000 Ta\n0.166623 0.166623 0.166623 In\n0.833377 0.833377 0.833377 In\n0.397592 0.730254 0.064645 S\n0.064645 0.397592 0.730254 S\n0.730254 0.064645 0.397592 S\n0.269746 0.602408 0.935355 S\n0.935355 0.269746 0.602408 S\n0.602408 0.935355 0.269746 S\n",
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"formula_full": "Ta3 In2 S6",
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{
"id": "mp-1209557",
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"structure_string": "Pr2 Hf4 F22\n1.0\n-3.899124 5.039113 5.549258\n3.899124 -5.039113 5.549258\n3.899124 5.039113 -5.549258\nPr Hf F\n2 4 22\ndirect\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.680452 0.633962 0.314414 Hf\n0.319548 0.366038 0.685586 Hf\n0.180452 0.866038 0.046490 Hf\n0.819548 0.133962 0.953510 Hf\n0.705809 0.891820 0.340428 F\n0.294191 0.108180 0.659572 F\n0.551392 0.365382 0.659572 F\n0.948608 0.608180 0.813989 F\n0.448608 0.634618 0.340428 F\n0.051392 0.391820 0.186011 F\n0.794191 0.134618 0.186011 F\n0.205809 0.865382 0.813989 F\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n0.778819 0.871102 0.649921 F\n0.221181 0.128898 0.350079 F\n0.278819 0.628898 0.907717 F\n0.721181 0.371102 0.092283 F\n0.949369 0.736673 0.415734 F\n0.050631 0.263327 0.584266 F\n0.320939 0.533635 0.584266 F\n0.179061 0.763327 0.212697 F\n0.679061 0.466365 0.415734 F\n0.820939 0.236673 0.787303 F\n0.550631 0.966365 0.787303 F\n0.449369 0.033635 0.212697 F\n",
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{
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"structure_string": "Ti1 Fe2 Se4\n1.0\n1.728265 6.507297 0.000000\n-1.728265 6.507297 0.000000\n0.000000 2.750264 5.505642\nTi Fe Se\n1 2 4\ndirect\n0.253672 0.253672 0.691186 Ti\n0.001302 0.001302 0.997081 Fe\n0.743976 0.743976 0.307363 Fe\n0.638862 0.638862 0.036671 Se\n0.360594 0.360594 0.986701 Se\n0.892606 0.892606 0.439301 Se\n0.108988 0.108988 0.541698 Se\n",
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{
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{
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{
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"structure_string": "Mg6 Ga12 O24\n1.0\n2.990779 5.122278 0.000000\n-2.990779 5.122278 0.000000\n0.000000 0.022896 14.495138\nMg Ga O\n6 12 24\ndirect\n0.338306 0.338306 0.041322 Mg\n0.834415 0.834415 0.167649 Mg\n0.499885 0.499885 0.499820 Mg\n0.666349 0.666349 0.333050 Mg\n0.167342 0.167342 0.832011 Mg\n0.333034 0.333034 0.666177 Mg\n0.006344 0.006344 0.379545 Ga\n0.835264 0.328864 0.167549 Ga\n0.999639 0.999639 0.004463 Ga\n0.328864 0.835264 0.167549 Ga\n0.500235 0.999471 0.499704 Ga\n0.673252 0.673252 0.709027 Ga\n0.999471 0.500235 0.499704 Ga\n0.168549 0.661842 0.831691 Ga\n0.326731 0.326731 0.288512 Ga\n0.661842 0.168549 0.831691 Ga\n0.993262 0.993262 0.621653 Ga\n0.659623 0.659623 0.959133 Ga\n0.698718 0.159192 0.086429 O\n0.159192 0.698718 0.086429 O\n0.003133 0.003133 0.248447 O\n0.154218 0.154218 0.087849 O\n0.351150 0.831710 0.420869 O\n0.504542 0.504542 0.244945 O\n0.500576 0.983262 0.245547 O\n0.670600 0.670600 0.577145 O\n0.831710 0.351150 0.420869 O\n0.663326 0.663326 0.089412 O\n0.827610 0.827610 0.421257 O\n0.983262 0.500576 0.245547 O\n0.013816 0.499199 0.752876 O\n0.171599 0.171599 0.579201 O\n0.167959 0.649196 0.579436 O\n0.499199 0.013816 0.752876 O\n0.339774 0.339774 0.903216 O\n0.329301 0.329301 0.421678 O\n0.496967 0.496967 0.752954 O\n0.649196 0.167959 0.579436 O\n0.840767 0.840767 0.915453 O\n0.839522 0.310422 0.915721 O\n0.994850 0.994850 0.756086 O\n0.310422 0.839522 0.915721 O\n",
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{
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"structure_string": "Mn5 Cu1 O12\n1.0\n2.529024 4.393026 -0.006089\n-2.552305 4.393819 -0.003045\n-0.006094 -0.010584 9.666255\nMn Cu O\n5 1 12\ndirect\n0.166601 0.666798 0.500000 Mn\n0.666932 0.666137 0.000000 Mn\n0.333068 0.333863 0.000000 Mn\n0.833399 0.333202 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Cu\n0.000418 0.663015 0.099905 O\n0.336567 0.663015 0.900095 O\n0.166442 0.333372 0.400695 O\n0.499814 0.666628 0.400695 O\n0.500186 0.333372 0.599305 O\n0.167014 0.000000 0.599202 O\n0.833558 0.666628 0.599305 O\n0.663433 0.336985 0.099905 O\n0.333579 0.000000 0.098754 O\n0.999582 0.336985 0.900095 O\n0.666420 0.000000 0.901246 O\n0.832986 0.000000 0.400798 O\n",
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"volume": 215.7931695695723,
"volume_molar": 7.21964912330285,
"formula_full": "Mn5 Cu1 O12",
"formula_reduced": "Mn5CuO12",
"formula_anonymous": "AB5C12",
"energy": -137.32114784,
"energy_per_atom": -7.628952657777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.73714784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0009793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.411000Z",
"spacegroup": 12
}
]
}