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{
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{
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{
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{
"id": "mp-1303469",
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"structure_string": "Li8 Fe4 Si4 O20\n1.0\n6.440140 -0.001695 4.533219\n-0.001559 6.439332 4.533033\n-6.440043 0.001524 4.533087\nLi Fe Si O\n8 4 4 20\ndirect\n0.999648 0.002082 0.999964 Li\n0.502167 0.999778 0.499919 Li\n0.751667 0.492534 0.757811 Li\n0.251890 0.505885 0.244101 Li\n0.002080 0.497894 0.501743 Li\n0.499707 0.500195 0.001961 Li\n0.250327 0.007465 0.744186 Li\n0.750005 0.994105 0.257782 Li\n0.799050 0.250044 0.549066 Fe\n0.700046 0.749977 0.950040 Fe\n0.299883 0.250010 0.049879 Fe\n0.200157 0.749982 0.450165 Fe\n0.001698 0.747332 0.749881 Si\n0.497201 0.752693 0.249022 Si\n0.502356 0.248296 0.749547 Si\n0.997855 0.251687 0.250672 Si\n0.108062 0.249992 0.858071 O\n0.606837 0.250054 0.356839 O\n0.391611 0.749982 0.641603 O\n0.891466 0.749984 0.141454 O\n0.792894 0.745106 0.753239 O\n0.283991 0.755118 0.232085 O\n0.214697 0.552460 0.962059 O\n0.706482 0.539122 0.459033 O\n0.998087 0.960922 0.745555 O\n0.514505 0.947571 0.267140 O\n0.987207 0.744879 0.539114 O\n0.498357 0.754876 0.038011 O\n0.498921 0.247510 0.959364 O\n0.014655 0.252600 0.462656 O\n0.487686 0.052011 0.732482 O\n0.998851 0.039512 0.253812 O\n0.293312 0.460470 0.538351 O\n0.784513 0.447957 0.039703 O\n0.715233 0.247430 0.767246 O\n0.206895 0.252485 0.246445 O\n",
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{
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{
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"structure_string": "Cd1 Ag3\n1.0\n-2.093067 2.093067 4.262330\n2.093067 -2.093067 4.262330\n2.093067 2.093067 -4.262330\nCd Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
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{
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{
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"structure_string": "Li9 Mn15 Co6 O36\n1.0\n4.470268 2.607909 0.000000\n-4.470268 2.607909 0.000000\n0.000000 0.335742 29.149393\nLi Mn Co O\n9 15 6 36\ndirect\n0.842246 0.159206 0.751303 Li\n0.840794 0.157754 0.248697 Li\n0.510692 0.828923 0.417581 Li\n0.831184 0.503557 0.914398 Li\n0.171077 0.489308 0.582419 Li\n0.496443 0.168816 0.085602 Li\n0.486023 0.835382 0.166621 Li\n0.164618 0.513977 0.833379 Li\n0.819917 0.180083 0.500000 Li\n0.174750 0.825250 0.000000 Mn\n0.844456 0.486756 0.666709 Mn\n0.513244 0.155544 0.333291 Mn\n0.835645 0.164355 0.000000 Mn\n0.499944 0.831164 0.666750 Mn\n0.835188 0.508605 0.166449 Mn\n0.168836 0.500056 0.333250 Mn\n0.491395 0.164812 0.833551 Mn\n0.837325 0.842032 0.084924 Mn\n0.160973 0.839027 0.500000 Mn\n0.503310 0.517520 0.247984 Mn\n0.482480 0.496690 0.752016 Mn\n0.157968 0.162675 0.915076 Mn\n0.153781 0.168182 0.418556 Mn\n0.831818 0.846219 0.581444 Mn\n0.155943 0.178852 0.166413 Co\n0.821148 0.844057 0.833587 Co\n0.492513 0.507487 0.500000 Co\n0.501553 0.498447 0.000000 Co\n0.174494 0.155996 0.666668 Co\n0.844004 0.825506 0.333332 Co\n0.150924 0.129275 0.042293 O\n0.142330 0.459595 0.960430 O\n0.870725 0.849076 0.957707 O\n0.140515 0.472273 0.201996 O\n0.783164 0.796209 0.707452 O\n0.868552 0.163690 0.624525 O\n0.535437 0.547327 0.626038 O\n0.818141 0.156720 0.868045 O\n0.843280 0.181859 0.131955 O\n0.452673 0.464563 0.373962 O\n0.137865 0.859196 0.130239 O\n0.537965 0.833856 0.291302 O\n0.203791 0.216836 0.292548 O\n0.540405 0.857670 0.039570 O\n0.850401 0.518805 0.036023 O\n0.468312 0.798375 0.535828 O\n0.527727 0.859485 0.798004 O\n0.779427 0.500358 0.796556 O\n0.166144 0.462035 0.708698 O\n0.481195 0.149599 0.963977 O\n0.805902 0.801870 0.206580 O\n0.528940 0.173445 0.701770 O\n0.499642 0.220573 0.203444 O\n0.201625 0.531688 0.464172 O\n0.454467 0.170475 0.463269 O\n0.550523 0.518500 0.124908 O\n0.836310 0.131448 0.375475 O\n0.157249 0.801611 0.631509 O\n0.481500 0.449477 0.875092 O\n0.198389 0.842751 0.368491 O\n0.140804 0.862135 0.869761 O\n0.198130 0.194098 0.793420 O\n0.826555 0.471060 0.298230 O\n0.134666 0.130498 0.540208 O\n0.829525 0.545533 0.536731 O\n0.869502 0.865334 0.459792 O\n",
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"structure_string": "La6 Ni6 Bi8\n1.0\n-4.985519 4.985519 4.985519\n4.985519 -4.985519 4.985519\n4.985519 4.985519 -4.985519\nLa Ni Bi\n6 6 8\ndirect\n0.125000 0.875000 0.250000 La\n0.375000 0.625000 0.750000 La\n0.875000 0.250000 0.125000 La\n0.625000 0.750000 0.375000 La\n0.250000 0.125000 0.875000 La\n0.750000 0.375000 0.625000 La\n0.625000 0.375000 0.250000 Ni\n0.875000 0.125000 0.750000 Ni\n0.375000 0.250000 0.625000 Ni\n0.125000 0.750000 0.875000 Ni\n0.250000 0.625000 0.375000 Ni\n0.750000 0.875000 0.125000 Ni\n0.344123 0.344123 0.344123 Bi\n0.155877 0.500000 0.000000 Bi\n0.000000 0.155877 0.500000 Bi\n0.844123 0.844123 0.844123 Bi\n0.500000 0.000000 0.155877 Bi\n0.655877 0.500000 0.000000 Bi\n0.500000 0.000000 0.655877 Bi\n0.000000 0.655877 0.500000 Bi\n",
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"structure_string": "V1 Ga1 Fe1 Co1\n1.0\n0.000000 2.868984 2.868984\n2.868984 0.000000 2.868984\n2.868984 2.868984 0.000000\nV Ga Fe Co\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Co\n",
"nsites": 4,
"nelements": 4,
"elements": [
"V",
"Ga",
"Fe",
"Co"
],
"chemical_system": "Co-Fe-Ga-V",
"density": 8.277895572126218,
"density_atomic": 0.08469262951505399,
"volume": 47.229611630950785,
"volume_molar": 7.110584232042971,
"formula_full": "V1 Ga1 Fe1 Co1",
"formula_reduced": "VGaFeCo",
"formula_anonymous": "ABCD",
"energy": -28.79978646,
"energy_per_atom": -7.199946615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.79978646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9927187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.523000Z",
"spacegroup": 216
},
{
"id": "mp-1227660",
"created_at": "2022-09-04T14:48:15.423450Z",
"structure_string": "Ca2 Zn1 Ga3\n1.0\n2.256638 5.340123 0.000000\n-2.256638 5.340123 0.000000\n0.000000 5.069832 5.345500\nCa Zn Ga\n2 1 3\ndirect\n0.458571 0.458571 0.790989 Ca\n0.541746 0.541746 0.208382 Ca\n0.834791 0.834791 0.608926 Zn\n0.161057 0.161057 0.394280 Ga\n0.164933 0.164933 0.780019 Ga\n0.838901 0.838901 0.217404 Ga\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Ga"
],
"chemical_system": "Ca-Ga-Zn",
"density": 4.572149543211911,
"density_atomic": 0.04657145038452536,
"volume": 128.83429548489354,
"volume_molar": 12.930971035424358,
"formula_full": "Ca2 Zn1 Ga3",
"formula_reduced": "Ca2ZnGa3",
"formula_anonymous": "AB2C3",
"energy": -17.25459007,
"energy_per_atom": -2.8757650116666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.25459007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.027000Z",
"spacegroup": 8
}
]
}