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{
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{
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"formula_full": "Mg16 Si12",
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"spacegroup": 1
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{
"id": "mp-1184960",
"created_at": "2022-09-04T14:43:38.268268Z",
"structure_string": "K1 Mg1 O3\n1.0\n4.127702 0.000000 0.000000\n0.000000 4.127702 0.000000\n0.000000 0.000000 4.127702\nK Mg O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "K1 Mg1 O3",
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{
"id": "mp-1201619",
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"structure_string": "Tb2 Al2 B28\n1.0\n-2.956952 4.133962 5.241883\n2.956952 -4.133962 5.241883\n2.956952 4.133962 -5.241883\nTb Al B\n2 2 28\ndirect\n0.598900 0.250000 0.348900 Tb\n0.401100 0.750000 0.651100 Tb\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.633783 0.667430 0.966353 B\n0.366217 0.332570 0.033647 B\n0.201077 0.167430 0.033647 B\n0.798923 0.832570 0.966353 B\n0.770161 0.143444 0.626717 B\n0.229839 0.856556 0.373283 B\n0.016726 0.643444 0.373283 B\n0.983274 0.356556 0.626717 B\n0.923589 0.090134 0.833455 B\n0.076411 0.909866 0.166545 B\n0.756679 0.590134 0.166545 B\n0.243321 0.409866 0.833455 B\n0.398252 0.398009 0.675697 B\n0.601748 0.277445 0.999757 B\n0.222313 0.898009 0.999757 B\n0.777687 0.777445 0.675697 B\n0.601748 0.601991 0.324303 B\n0.398252 0.722555 0.000243 B\n0.777687 0.101991 0.000243 B\n0.222313 0.222555 0.324303 B\n0.031368 0.831786 0.703814 B\n0.968632 0.672446 0.800418 B\n0.627972 0.331786 0.800418 B\n0.372028 0.172446 0.703814 B\n0.968632 0.168214 0.296186 B\n0.031368 0.327554 0.199582 B\n0.372028 0.668214 0.199582 B\n0.627972 0.827554 0.296186 B\n",
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"volume": 256.3055848118502,
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"formula_full": "Tb2 Al2 B28",
"formula_reduced": "TbAlB14",
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"updated_at": "2021-11-28T01:36:13.114000Z",
"spacegroup": 74
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{
"id": "mp-1095442",
"created_at": "2022-09-04T14:43:38.700443Z",
"structure_string": "Hf4 V4 P4\n1.0\n3.468998 0.000000 0.000000\n0.000000 6.595894 0.000000\n0.000000 0.000000 7.851114\nHf V P\n4 4 4\ndirect\n0.250000 0.039360 0.830191 Hf\n0.250000 0.539360 0.669809 Hf\n0.750000 0.960640 0.169809 Hf\n0.750000 0.460640 0.330191 Hf\n0.250000 0.130534 0.440511 V\n0.250000 0.630534 0.059489 V\n0.750000 0.869466 0.559489 V\n0.750000 0.369466 0.940511 V\n0.250000 0.760588 0.363493 P\n0.250000 0.260588 0.136507 P\n0.750000 0.239412 0.636507 P\n0.750000 0.739412 0.863493 P\n",
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"formula_full": "Hf4 V4 P4",
"formula_reduced": "HfVP",
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{
"id": "mp-1347707",
"created_at": "2022-09-04T14:43:38.396547Z",
"structure_string": "Sr2 Ca2 Co2 P4 O16\n1.0\n5.720880 0.000000 0.000000\n-1.044078 6.867052 0.000000\n-1.926589 -3.503590 8.628185\nSr Ca Co P O\n2 2 2 4 16\ndirect\n0.206151 0.749365 0.058875 Sr\n0.793849 0.250635 0.941125 Sr\n0.338196 0.756118 0.659670 Ca\n0.661804 0.243882 0.340330 Ca\n0.083106 0.289142 0.561766 Co\n0.916894 0.710858 0.438234 Co\n0.168227 0.191993 0.225726 P\n0.831773 0.808007 0.774274 P\n0.540526 0.735377 0.298971 P\n0.459474 0.264623 0.701029 P\n0.961466 0.680203 0.878865 O\n0.455325 0.285835 0.166303 O\n0.891501 0.039502 0.760944 O\n0.267367 0.406004 0.690750 O\n0.544675 0.714165 0.833697 O\n0.419690 0.133927 0.598309 O\n0.580310 0.866073 0.401691 O\n0.400775 0.130476 0.870273 O\n0.108499 0.960498 0.239056 O\n0.599225 0.869524 0.129727 O\n0.038534 0.319797 0.121135 O\n0.037776 0.201466 0.389088 O\n0.962224 0.798534 0.610912 O\n0.262094 0.593933 0.373503 O\n0.732633 0.593996 0.309250 O\n0.737906 0.406067 0.626497 O\n",
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"formula_full": "Sr2 Ca2 Co2 P4 O16",
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{
"id": "mp-1095605",
"created_at": "2022-09-04T14:43:38.696736Z",
"structure_string": "Gd2 Al8 Ni2\n1.0\n2.055198 -7.783198 0.000000\n2.055198 7.783198 0.000000\n0.000000 0.000000 6.529623\nGd Al Ni\n2 8 2\ndirect\n0.884783 0.115217 0.750000 Gd\n0.115217 0.884783 0.250000 Gd\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.076399 0.923601 0.750000 Al\n0.923601 0.076399 0.250000 Al\n0.689735 0.310265 0.948874 Al\n0.310265 0.689735 0.051126 Al\n0.689735 0.310265 0.551126 Al\n0.310265 0.689735 0.448874 Al\n0.223836 0.776164 0.750000 Ni\n0.776164 0.223836 0.250000 Ni\n",
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{
"id": "mp-1175943",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.178933 0.000000 0.000000\n-0.631337 6.418450 0.000000\n-0.655875 -1.133495 8.502777\nLi Mn Co O\n9 2 5 16\ndirect\n0.740753 0.560126 0.932591 Li\n0.255477 0.939156 0.561628 Li\n0.748949 0.316783 0.193220 Li\n0.259228 0.444636 0.063611 Li\n0.743074 0.802230 0.682707 Li\n0.251332 0.190198 0.317096 Li\n0.257748 0.672842 0.806489 Li\n0.744675 0.071203 0.442294 Li\n0.500210 0.375364 0.625038 Li\n0.000429 0.997035 0.001678 Mn\n0.498884 0.127747 0.871070 Mn\n0.001132 0.747692 0.251615 Co\n0.002783 0.501403 0.498654 Co\n0.500767 0.874186 0.126912 Co\n0.989971 0.255917 0.744170 Co\n0.498976 0.625003 0.375892 Co\n0.111458 0.727388 0.041194 O\n0.625708 0.089729 0.669770 O\n0.110955 0.480730 0.286491 O\n0.615659 0.611377 0.167911 O\n0.146823 0.993558 0.794398 O\n0.652008 0.377203 0.415806 O\n0.604842 0.851371 0.913223 O\n0.099057 0.241047 0.537402 O\n0.378314 0.386646 0.846862 O\n0.893704 0.765185 0.461265 O\n0.396345 0.144084 0.089297 O\n0.854210 0.258883 0.952548 O\n0.343105 0.637053 0.569862 O\n0.888819 0.016716 0.213949 O\n0.897436 0.523541 0.709578 O\n0.387167 0.893967 0.335777 O\n",
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{
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"structure_string": "Zn1 Fe4 Ni1 O8\n1.0\n-4.251057 0.000000 -4.251057\n4.251057 -4.251057 0.000000\n-4.247774 -4.247774 -0.003283\nZn Fe Ni O\n1 4 1 8\ndirect\n0.995167 0.997583 0.007250 Zn\n0.252824 0.373500 0.373676 Fe\n0.252824 0.879324 0.373676 Fe\n0.747000 0.373500 0.373676 Fe\n0.503156 0.751578 0.745266 Fe\n0.747325 0.373662 0.879013 Ni\n0.267004 0.133502 0.599494 O\n0.725452 0.131421 0.143127 O\n0.725452 0.594032 0.143127 O\n0.262841 0.131421 0.143127 O\n0.238955 0.619478 0.141567 O\n0.768000 0.623000 0.609000 O\n0.768000 0.145000 0.609000 O\n0.246000 0.623000 0.609000 O\n",
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{
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"structure_string": "Sm3 In3 Au3\n1.0\n3.917429 -6.785186 0.000000\n3.917429 6.785186 0.000000\n0.000000 0.000000 4.125550\nSm In Au\n3 3 3\ndirect\n0.000000 0.589973 0.500000 Sm\n0.589973 0.000000 0.500000 Sm\n0.410027 0.410027 0.500000 Sm\n0.000000 0.255367 0.000000 In\n0.255367 0.000000 0.000000 In\n0.744633 0.744633 0.000000 In\n0.000000 0.000000 0.500000 Au\n0.666667 0.333333 0.000000 Au\n0.333333 0.666667 0.000000 Au\n",
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{
"id": "mp-1185735",
"created_at": "2022-09-04T14:43:38.535288Z",
"structure_string": "Mg16 Zr1 Al12\n1.0\n5.254203 -7.564561 0.000000\n5.254203 7.564561 0.000000\n-5.636618 0.000000 7.284076\nMg Zr Al\n16 1 12\ndirect\n0.004934 0.004934 0.344661 Mg\n0.996885 0.996885 0.996885 Mg\n0.395123 0.395123 0.721389 Mg\n0.685176 0.685176 0.279978 Mg\n0.605857 0.310867 0.998625 Mg\n0.310867 0.998625 0.605857 Mg\n0.721389 0.395123 0.395123 Mg\n0.344661 0.004934 0.004934 Mg\n0.998625 0.605857 0.310867 Mg\n0.685176 0.279978 0.685176 Mg\n0.279978 0.685176 0.685176 Mg\n0.605857 0.998625 0.310867 Mg\n0.004934 0.344661 0.004934 Mg\n0.395123 0.721389 0.395123 Mg\n0.998625 0.310867 0.605857 Mg\n0.310867 0.605857 0.998625 Mg\n0.628847 0.628847 0.628847 Zr\n0.374293 0.374293 0.194014 Al\n0.190790 0.190790 0.825252 Al\n0.812115 0.634161 0.992545 Al\n0.992545 0.812115 0.634161 Al\n0.374293 0.194014 0.374293 Al\n0.992545 0.634161 0.812115 Al\n0.190790 0.825252 0.190790 Al\n0.825252 0.190790 0.190790 Al\n0.634161 0.992545 0.812115 Al\n0.194014 0.374293 0.374293 Al\n0.812115 0.992545 0.634161 Al\n0.634161 0.812115 0.992545 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"Al"
],
"chemical_system": "Al-Mg-Zr",
"density": 2.3054017076749425,
"density_atomic": 0.05008445546919355,
"volume": 579.0219685594387,
"volume_molar": 12.02397171654219,
"formula_full": "Mg16 Zr1 Al12",
"formula_reduced": "Mg16ZrAl12",
"formula_anonymous": "AB12C16",
"energy": -80.49133133,
"energy_per_atom": -2.7755631493103445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.49133133,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.366000Z",
"spacegroup": 160
},
{
"id": "mp-1184012",
"created_at": "2022-09-04T14:43:39.108013Z",
"structure_string": "Cs1 Yb3\n1.0\n0.000000 4.661493 4.661493\n4.661493 0.000000 4.661493\n4.661493 4.661493 0.000000\nCs Yb\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cs",
"Yb"
],
"chemical_system": "Cs-Yb",
"density": 5.34451796730089,
"density_atomic": 0.019744897632918697,
"volume": 202.583982675666,
"volume_molar": 30.49973148485655,
"formula_full": "Cs1 Yb3",
"formula_reduced": "CsYb3",
"formula_anonymous": "AB3",
"energy": -4.5098358,
"energy_per_atom": -1.12745895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.5098358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0777265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.779000Z",
"spacegroup": 225
}
]
}