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{
"id": "mp-1232119",
"created_at": "2022-09-04T14:42:42.143090Z",
"structure_string": "Mg2 Sc4 S8\n1.0\n-3.988144 3.988144 4.079893\n3.988144 -3.988144 4.079893\n3.988144 3.988144 -4.079893\nMg Sc S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.875000 0.756883 0.381883 Sc\n0.506883 0.125000 0.881883 Sc\n0.375000 0.493117 0.618117 Sc\n0.243117 0.625000 0.118117 Sc\n0.521942 0.383244 0.257668 S\n0.735726 0.478058 0.861302 S\n0.125576 0.264274 0.742332 S\n0.616756 0.874424 0.138698 S\n0.228058 0.985726 0.361302 S\n0.014274 0.375576 0.242332 S\n0.624424 0.866756 0.638698 S\n0.133244 0.771942 0.757668 S\n",
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{
"id": "mp-862676",
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"structure_string": "Li1 Ho1 In2\n1.0\n0.000000 3.631699 3.631699\n3.631699 0.000000 3.631699\n3.631699 3.631699 0.000000\nLi Ho In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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{
"id": "mp-1218754",
"created_at": "2022-09-04T14:42:42.012484Z",
"structure_string": "Sr4 La4 Mn2 Cu2 O16\n1.0\n-3.861172 3.860874 -0.000190\n-3.861178 -3.860880 -0.000189\n-3.860557 -0.000009 12.863979\nSr La Mn Cu O\n4 4 2 2 16\ndirect\n0.178390 0.178599 0.643243 Sr\n0.678390 0.678585 0.643252 Sr\n0.321419 0.321618 0.356749 Sr\n0.821408 0.821615 0.356756 Sr\n0.429931 0.930034 0.140311 La\n0.929890 0.429975 0.140311 La\n0.069978 0.570059 0.859689 La\n0.570015 0.070120 0.859689 La\n0.249952 0.750049 0.500000 Mn\n0.749936 0.250078 0.499997 Mn\n0.499915 0.500066 0.000000 Cu\n0.999962 0.000016 0.000000 Cu\n0.342759 0.842228 0.314360 O\n0.842752 0.342220 0.314357 O\n0.157781 0.657246 0.685640 O\n0.657782 0.157251 0.685645 O\n0.079427 0.079571 0.840876 O\n0.579473 0.579635 0.840772 O\n0.420372 0.420533 0.159229 O\n0.920424 0.920571 0.159124 O\n0.249797 0.249765 0.000000 O\n0.750210 0.750178 0.000001 O\n0.750225 0.249774 0.000000 O\n0.249811 0.750188 0.000000 O\n0.499934 0.000067 0.500004 O\n0.999939 0.500073 0.499995 O\n0.000066 0.999941 0.500000 O\n0.500060 0.499945 0.500000 O\n",
"nsites": 28,
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"chemical_system": "Cu-La-Mn-O-Sr",
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"volume": 383.54574252649365,
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"formula_full": "Sr4 La4 Mn2 Cu2 O16",
"formula_reduced": "Sr2La2MnCuO8",
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"energy": -211.47763546,
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{
"id": "mp-999257",
"created_at": "2022-09-04T14:42:42.024721Z",
"structure_string": "Sc2 Mn1 C1\n1.0\n0.000000 3.015000 3.015000\n3.015000 0.000000 3.015000\n3.015000 3.015000 0.000000\nSc Mn C\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sc\n0.250000 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 C\n",
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{
"id": "mp-1173092",
"created_at": "2022-09-04T14:42:42.027807Z",
"structure_string": "Na4 Ca4 Ga4 Si8 O28\n1.0\n10.238093 0.000000 0.000000\n0.000000 7.785887 0.000000\n0.000000 0.000000 7.794183\nNa Ca Ga Si O\n4 4 4 8 28\ndirect\n0.244892 0.669315 0.836017 Na\n0.255108 0.830685 0.336017 Na\n0.744892 0.330685 0.163983 Na\n0.755108 0.169315 0.663983 Na\n0.241251 0.348494 0.160277 Ca\n0.258749 0.151506 0.660277 Ca\n0.741251 0.651506 0.839723 Ca\n0.758749 0.848494 0.339723 Ca\n0.000455 0.003478 0.999662 Ga\n0.999545 0.503478 0.500338 Ga\n0.500455 0.996522 0.000338 Ga\n0.499545 0.496522 0.499662 Ga\n0.024615 0.136680 0.358818 Si\n0.026790 0.854096 0.642103 Si\n0.475385 0.363320 0.858818 Si\n0.473210 0.645904 0.142103 Si\n0.526790 0.145904 0.357897 Si\n0.524615 0.863320 0.641182 Si\n0.973210 0.354096 0.857897 Si\n0.975385 0.636680 0.141182 Si\n0.086223 0.000855 0.503751 O\n0.099278 0.917498 0.821048 O\n0.097174 0.320479 0.413895 O\n0.101876 0.091164 0.177021 O\n0.102697 0.676103 0.586530 O\n0.130331 0.339592 0.858160 O\n0.130696 0.626425 0.149172 O\n0.369669 0.160408 0.358160 O\n0.369304 0.873575 0.649172 O\n0.402826 0.179521 0.913895 O\n0.398124 0.408836 0.677021 O\n0.400722 0.582502 0.321048 O\n0.397303 0.823897 0.086530 O\n0.413777 0.499145 0.003751 O\n0.586223 0.999145 0.496249 O\n0.599278 0.082502 0.178952 O\n0.602697 0.323897 0.413470 O\n0.601876 0.908836 0.822979 O\n0.597174 0.679521 0.586105 O\n0.630696 0.373575 0.850828 O\n0.630331 0.660408 0.141840 O\n0.869304 0.126425 0.350828 O\n0.869669 0.839592 0.641840 O\n0.897303 0.176103 0.913470 O\n0.900722 0.417498 0.678952 O\n0.898124 0.591164 0.322979 O\n0.902826 0.820479 0.086105 O\n0.913777 0.500855 0.996249 O\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "Ca-Ga-Na-O-Si",
"density": 3.2174854706730276,
"density_atomic": 0.0772580019862545,
"volume": 621.2948661103093,
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"formula_full": "Na4 Ca4 Ga4 Si8 O28",
"formula_reduced": "NaCaGaSi2O7",
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"energy": -351.83737944,
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{
"id": "mp-556183",
"created_at": "2022-09-04T14:42:42.041841Z",
"structure_string": "Pr6 U2 Cl6 O12\n1.0\n4.757443 -8.240134 0.000000\n4.757443 8.240134 0.000000\n0.000000 0.000000 5.610875\nPr U Cl O\n6 2 6 12\ndirect\n0.090827 0.686098 0.750000 Pr\n0.909173 0.313902 0.250000 Pr\n0.404729 0.090827 0.250000 Pr\n0.313902 0.404729 0.750000 Pr\n0.686098 0.595271 0.250000 Pr\n0.595271 0.909173 0.750000 Pr\n0.333333 0.666667 0.250000 U\n0.666667 0.333333 0.750000 U\n0.811420 0.752443 0.750000 Cl\n0.752443 0.941023 0.250000 Cl\n0.188580 0.247557 0.250000 Cl\n0.247557 0.058977 0.750000 Cl\n0.941023 0.188580 0.750000 Cl\n0.058977 0.811420 0.250000 Cl\n0.483097 0.634758 0.006861 O\n0.516903 0.365242 0.993139 O\n0.848338 0.483097 0.506861 O\n0.483097 0.634758 0.493139 O\n0.634758 0.151662 0.993139 O\n0.634758 0.151662 0.506861 O\n0.151662 0.516903 0.493139 O\n0.365242 0.848338 0.006861 O\n0.848338 0.483097 0.993139 O\n0.516903 0.365242 0.506861 O\n0.151662 0.516903 0.006861 O\n0.365242 0.848338 0.493139 O\n",
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"formula_full": "Pr6 U2 Cl6 O12",
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{
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"structure_string": "Rb3 Zn1\n1.0\n-3.139688 3.139688 6.317535\n3.139688 -3.139688 6.317535\n3.139688 3.139688 -6.317535\nRb Zn\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Zn\n",
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{
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{
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{
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{
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{
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"formula_reduced": "ErTmRu2",
"formula_anonymous": "ABC2",
"energy": -29.20848096,
"energy_per_atom": -7.30212024,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.20848096,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.546000Z",
"spacegroup": 225
}
]
}