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{
"id": "mp-1022108",
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"structure_string": "Ce2 Mg12 Co2\n1.0\n4.954809 0.000000 0.000000\n0.000000 5.671278 0.000000\n0.000000 0.000000 12.647441\nCe Mg Co\n2 12 2\ndirect\n0.000000 0.500000 0.190265 Ce\n0.000000 0.000000 0.690265 Ce\n0.000000 0.251414 0.439160 Mg\n0.000000 0.748586 0.439160 Mg\n0.500000 0.754778 0.075757 Mg\n0.500000 0.245222 0.075757 Mg\n0.500000 0.000000 0.283356 Mg\n0.500000 0.500000 0.351865 Mg\n0.000000 0.751414 0.939160 Mg\n0.000000 0.248586 0.939160 Mg\n0.500000 0.254778 0.575757 Mg\n0.500000 0.745222 0.575757 Mg\n0.500000 0.500000 0.783356 Mg\n0.500000 0.000000 0.851865 Mg\n0.000000 0.000000 0.144676 Co\n0.000000 0.500000 0.644676 Co\n",
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{
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{
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{
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"structure_string": "Ni16 O32\n1.0\n2.871718 4.980711 0.000000\n-2.871718 4.980711 0.000000\n0.000000 3.519828 18.487578\nNi O\n16 32\ndirect\n0.378847 0.872565 0.875001 Ni\n0.252581 0.252581 0.747396 Ni\n0.872565 0.378847 0.875001 Ni\n0.348122 0.348122 0.465747 Ni\n0.125278 0.623153 0.622307 Ni\n0.903320 0.903320 0.778918 Ni\n0.099178 0.099178 0.216687 Ni\n0.623153 0.125278 0.622307 Ni\n0.875826 0.376020 0.375868 Ni\n0.649831 0.649831 0.536860 Ni\n0.376020 0.875826 0.375868 Ni\n0.121825 0.626042 0.128782 Ni\n0.626042 0.121825 0.128782 Ni\n0.405001 0.405001 0.283494 Ni\n0.501383 0.501383 0.999818 Ni\n0.152678 0.152678 0.030059 Ni\n0.676718 0.237735 0.935885 O\n0.570136 0.570136 0.823930 O\n0.237735 0.676718 0.935885 O\n0.670698 0.670698 0.933663 O\n0.077547 0.077547 0.816216 O\n0.430410 0.983341 0.685376 O\n0.528343 0.056149 0.810151 O\n0.322604 0.322604 0.566881 O\n0.983341 0.430410 0.685376 O\n0.174252 0.174252 0.927995 O\n0.419488 0.419488 0.681085 O\n0.056149 0.528343 0.810151 O\n0.194527 0.703695 0.432832 O\n0.817045 0.817045 0.569371 O\n0.290737 0.804563 0.565025 O\n0.076671 0.076671 0.317365 O\n0.703695 0.194527 0.432832 O\n0.923896 0.923896 0.676926 O\n0.186031 0.186031 0.430134 O\n0.804563 0.290737 0.565025 O\n0.565793 0.565793 0.321143 O\n0.942866 0.459931 0.186759 O\n0.049248 0.555275 0.317857 O\n0.825570 0.825570 0.074349 O\n0.459931 0.942866 0.186759 O\n0.674461 0.674461 0.435049 O\n0.934998 0.934998 0.182810 O\n0.555275 0.049248 0.317857 O\n0.327284 0.327284 0.066456 O\n0.778209 0.306886 0.061799 O\n0.427012 0.427012 0.182741 O\n0.306886 0.778209 0.061799 O\n",
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{
"id": "mp-1216161",
"created_at": "2022-09-04T14:39:21.050485Z",
"structure_string": "Y2 Fe17 C2\n1.0\n4.294994 4.834726 0.000000\n-4.294994 4.834726 0.000000\n0.000000 0.957587 6.421976\nY Fe C\n2 17 2\ndirect\n0.345191 0.345191 0.337806 Y\n0.654809 0.654809 0.662194 Y\n0.096049 0.096049 0.096049 Fe\n0.903951 0.903951 0.903951 Fe\n0.656313 0.656313 0.148299 Fe\n0.656293 0.148615 0.657923 Fe\n0.148615 0.656293 0.657923 Fe\n0.343687 0.343687 0.851701 Fe\n0.343707 0.851385 0.342077 Fe\n0.851385 0.343707 0.342077 Fe\n0.711343 0.288657 0.000000 Fe\n0.285326 0.000489 0.714754 Fe\n0.999511 0.714674 0.285246 Fe\n0.714674 0.999511 0.285246 Fe\n0.000489 0.285326 0.714754 Fe\n0.288657 0.711343 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
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{
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"created_at": "2022-09-04T14:39:21.252903Z",
"structure_string": "Sr2 Eu1 Ta1 Cu2 O8\n1.0\n2.775121 -2.784376 0.000000\n2.775121 2.784376 0.000000\n0.000000 0.000000 11.796913\nSr Eu Ta Cu O\n2 1 1 2 8\ndirect\n0.499489 0.499489 0.798966 Sr\n0.499489 0.499489 0.201034 Sr\n0.500341 0.500341 0.500000 Eu\n0.018937 0.018937 0.000000 Ta\n0.000475 0.000475 0.643970 Cu\n0.000475 0.000475 0.356030 Cu\n0.014964 0.014964 0.832100 O\n0.014964 0.014964 0.167900 O\n0.000243 0.500995 0.632053 O\n0.500995 0.000243 0.632053 O\n0.000243 0.500995 0.367947 O\n0.500995 0.000243 0.367947 O\n0.525562 0.050826 0.000000 O\n0.050826 0.525562 0.000000 O\n",
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{
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{
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"structure_string": "Eu1 Ni6 S8\n1.0\n4.422656 -4.385648 0.000000\n4.422656 4.385648 0.000000\n0.073707 0.000000 6.228030\nEu Ni S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Eu\n0.592896 0.807447 0.431249 Ni\n0.431249 0.592896 0.807447 Ni\n0.407104 0.192553 0.568751 Ni\n0.192553 0.568751 0.407104 Ni\n0.807447 0.431249 0.592896 Ni\n0.568751 0.407104 0.192553 Ni\n0.852695 0.616744 0.270721 S\n0.729279 0.147305 0.383256 S\n0.255529 0.255529 0.255529 S\n0.744471 0.744471 0.744471 S\n0.147305 0.383256 0.729279 S\n0.616744 0.270721 0.852695 S\n0.270721 0.852695 0.616744 S\n0.383256 0.729279 0.147305 S\n",
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{
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"structure_string": "Li3 Cr1 Ni3 O8\n1.0\n2.881721 5.074834 0.000000\n-2.881721 5.074834 0.000000\n0.000000 3.311515 4.821972\nLi Cr Ni O\n3 1 3 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.275001 0.275001 0.199303 O\n0.260384 0.739109 0.221578 O\n0.768441 0.768441 0.221883 O\n0.739109 0.260384 0.221578 O\n0.260891 0.739616 0.778422 O\n0.231559 0.231559 0.778117 O\n0.739616 0.260891 0.778422 O\n0.724999 0.724999 0.800697 O\n",
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"formula_full": "Li3 Cr1 Ni3 O8",
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{
"id": "mp-707519",
"created_at": "2022-09-04T14:39:25.597743Z",
"structure_string": "Mg16 Si8 H1 O32\n1.0\n6.102962 0.000000 0.000000\n-0.122879 9.634964 0.000000\n-0.117383 -0.031371 10.396565\nMg Si H O\n16 8 1 32\ndirect\n0.006103 0.998352 0.998635 Mg\n0.001831 0.247892 0.502269 Mg\n0.502892 0.994317 0.989674 Mg\n0.502586 0.243463 0.513783 Mg\n0.226233 0.508127 0.274509 Mg\n0.789546 0.236336 0.213712 Mg\n0.752307 0.001449 0.721901 Mg\n0.250043 0.254743 0.780206 Mg\n0.998607 0.502490 0.996839 Mg\n0.996767 0.749647 0.500625 Mg\n0.499112 0.501127 0.999397 Mg\n0.496657 0.749909 0.499665 Mg\n0.250027 0.995007 0.281756 Mg\n0.746952 0.748135 0.220244 Mg\n0.747631 0.504210 0.721765 Mg\n0.250236 0.752515 0.776424 Mg\n0.254845 0.218815 0.096395 Si\n0.744243 0.461440 0.402994 Si\n0.750811 0.285939 0.905103 Si\n0.247732 0.034103 0.597463 Si\n0.251949 0.716795 0.093001 Si\n0.750544 0.963982 0.405262 Si\n0.752859 0.784754 0.903818 Si\n0.246553 0.534980 0.594392 Si\n0.478729 0.298632 0.279187 H\n0.240679 0.388270 0.092363 O\n0.753294 0.134492 0.407216 O\n0.754307 0.115903 0.909025 O\n0.248283 0.365129 0.593679 O\n0.251483 0.109160 0.451737 O\n0.750227 0.359497 0.052132 O\n0.746633 0.388542 0.547694 O\n0.269016 0.141249 0.953435 O\n0.045421 0.132233 0.160209 O\n0.949719 0.387283 0.328891 O\n0.536494 0.361109 0.835405 O\n0.465414 0.108349 0.668387 O\n0.968087 0.360093 0.837637 O\n0.034166 0.109710 0.664847 O\n0.464186 0.170054 0.188580 O\n0.503843 0.385506 0.339953 O\n0.258831 0.886940 0.092141 O\n0.740405 0.630008 0.403702 O\n0.750027 0.615135 0.905882 O\n0.248040 0.864488 0.593031 O\n0.242717 0.608436 0.447577 O\n0.750856 0.859721 0.049874 O\n0.748813 0.889236 0.551091 O\n0.250870 0.641996 0.947166 O\n0.032491 0.644103 0.160966 O\n0.964830 0.888645 0.337707 O\n0.537786 0.858520 0.833343 O\n0.465557 0.610165 0.661508 O\n0.968982 0.860402 0.836552 O\n0.032309 0.609328 0.662476 O\n0.462919 0.639295 0.164043 O\n0.533220 0.889894 0.334969 O\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.62769168,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.913000Z",
"spacegroup": 1
},
{
"id": "mp-18745",
"created_at": "2022-09-04T14:39:25.638694Z",
"structure_string": "La2 Mn2 Sb2 O2\n1.0\n4.320066 0.000000 0.000000\n0.000000 4.320066 0.000000\n0.000000 0.000000 9.729454\nLa Mn Sb O\n2 2 2 2\ndirect\n0.000000 0.500000 0.885753 La\n0.500000 0.000000 0.114247 La\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.688779 Sb\n0.000000 0.500000 0.311221 Sb\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"La",
"Mn",
"Sb",
"O"
],
"chemical_system": "La-Mn-O-Sb",
"density": 6.064963618092518,
"density_atomic": 0.044057591743491116,
"volume": 181.58051049583042,
"volume_molar": 13.668792418481852,
"formula_full": "La2 Mn2 Sb2 O2",
"formula_reduced": "LaMnSbO",
"formula_anonymous": "ABCD",
"energy": -61.38644418,
"energy_per_atom": -7.6733055225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.29244418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.7753491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.689000Z",
"spacegroup": 129
},
{
"id": "mp-20473",
"created_at": "2022-09-04T14:39:22.395251Z",
"structure_string": "Mn4 Ge2\n1.0\n2.093408 -3.625888 0.000000\n2.093408 3.625888 0.000000\n0.000000 0.000000 5.106088\nMn Ge\n4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.333333 0.666667 0.250000 Ge\n0.666667 0.333333 0.750000 Ge\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn",
"density": 7.81976485960236,
"density_atomic": 0.07740423002306417,
"volume": 77.515143529135,
"volume_molar": 7.780118422734236,
"formula_full": "Mn4 Ge2",
"formula_reduced": "Mn2Ge",
"formula_anonymous": "AB2",
"energy": -46.15291411,
"energy_per_atom": -7.6921523516666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.15291411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0813942,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.996000Z",
"spacegroup": 194
}
]
}