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{
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{
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{
"id": "mp-565",
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{
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"structure_string": "Ga22 N2 O34\n1.0\n2.965632 -5.136625 0.000000\n2.965632 5.136625 0.000000\n0.000000 0.000000 23.726909\nGa N O\n22 2 34\ndirect\n0.831982 0.168018 0.393017 Ga\n0.831982 0.663964 0.393017 Ga\n0.336036 0.168018 0.393017 Ga\n0.168018 0.831982 0.606983 Ga\n0.168018 0.336036 0.606983 Ga\n0.663964 0.831982 0.606983 Ga\n0.168018 0.831982 0.893017 Ga\n0.168018 0.336036 0.893017 Ga\n0.663964 0.831982 0.893017 Ga\n0.831982 0.168018 0.106983 Ga\n0.831982 0.663964 0.106983 Ga\n0.336036 0.168018 0.106983 Ga\n0.333333 0.666667 0.475799 Ga\n0.666667 0.333333 0.524201 Ga\n0.666667 0.333333 0.975799 Ga\n0.333333 0.666667 0.024201 Ga\n0.333333 0.666667 0.325513 Ga\n0.666667 0.333333 0.674487 Ga\n0.666667 0.333333 0.825513 Ga\n0.333333 0.666667 0.174487 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.666667 0.333333 0.250000 N\n0.333333 0.666667 0.750000 N\n0.157272 0.842728 0.450199 O\n0.157272 0.314543 0.450199 O\n0.685457 0.842728 0.450199 O\n0.842728 0.157272 0.549801 O\n0.842728 0.685457 0.549801 O\n0.314543 0.157272 0.549801 O\n0.842728 0.157272 0.950199 O\n0.842728 0.685457 0.950199 O\n0.314543 0.157272 0.950199 O\n0.157272 0.842728 0.049801 O\n0.157272 0.314543 0.049801 O\n0.685457 0.842728 0.049801 O\n0.501910 0.498090 0.354719 O\n0.501910 0.003820 0.354719 O\n0.996180 0.498090 0.354719 O\n0.498090 0.501910 0.645281 O\n0.498090 0.996180 0.645281 O\n0.003820 0.501910 0.645281 O\n0.498090 0.501910 0.854719 O\n0.498090 0.996180 0.854719 O\n0.003820 0.501910 0.854719 O\n0.501910 0.498090 0.145281 O\n0.501910 0.003820 0.145281 O\n0.996180 0.498090 0.145281 O\n0.666667 0.333333 0.443589 O\n0.333333 0.666667 0.556411 O\n0.333333 0.666667 0.943589 O\n0.666667 0.333333 0.056411 O\n0.000000 0.000000 0.359162 O\n0.000000 0.000000 0.640838 O\n0.000000 0.000000 0.859162 O\n0.000000 0.000000 0.140838 O\n0.333333 0.666667 0.250000 O\n0.666667 0.333333 0.750000 O\n",
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{
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{
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{
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"structure_string": "Li8 Mn4 B8 O24\n1.0\n8.492187 0.000000 0.000000\n0.000000 5.222095 0.000000\n0.000000 4.502619 9.852379\nLi Mn B O\n8 4 8 24\ndirect\n0.670109 0.436383 0.376185 Li\n0.962402 0.944955 0.876480 Li\n0.170109 0.563617 0.123815 Li\n0.462402 0.055045 0.623520 Li\n0.537598 0.944955 0.376480 Li\n0.829891 0.436383 0.876185 Li\n0.037598 0.055045 0.123520 Li\n0.329891 0.563617 0.623815 Li\n0.286233 0.036775 0.871372 Mn\n0.786233 0.963225 0.628628 Mn\n0.213767 0.036775 0.371372 Mn\n0.713767 0.963225 0.128628 Mn\n0.306292 0.462897 0.380112 B\n0.633577 0.954407 0.869454 B\n0.806292 0.537103 0.119888 B\n0.133577 0.045593 0.630546 B\n0.866423 0.954407 0.369454 B\n0.193708 0.462897 0.880112 B\n0.366423 0.045593 0.130546 B\n0.693708 0.537103 0.619888 B\n0.320017 0.885465 0.062139 O\n0.657407 0.308252 0.594553 O\n0.909284 0.760512 0.096719 O\n0.659786 0.585250 0.163576 O\n0.254146 0.168082 0.676072 O\n0.983968 0.079573 0.665190 O\n0.159786 0.414750 0.336424 O\n0.409284 0.239488 0.403281 O\n0.483968 0.920427 0.834810 O\n0.754146 0.831918 0.823928 O\n0.820017 0.114535 0.437861 O\n0.157407 0.691748 0.905447 O\n0.842593 0.308252 0.094553 O\n0.179983 0.885465 0.562139 O\n0.245854 0.168082 0.176072 O\n0.516032 0.079573 0.165190 O\n0.590716 0.760512 0.596719 O\n0.840214 0.585250 0.663576 O\n0.016032 0.920427 0.334810 O\n0.745854 0.831918 0.323928 O\n0.340214 0.414750 0.836424 O\n0.090716 0.239488 0.903281 O\n0.342593 0.691748 0.405447 O\n0.679983 0.114535 0.937861 O\n",
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],
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},
{
"id": "mp-1217979",
"created_at": "2022-09-04T14:40:58.655160Z",
"structure_string": "Sr1 Si1 Ge1\n1.0\n2.167118 -3.753558 0.000000\n2.167118 3.753558 0.000000\n0.000000 0.000000 4.531548\nSr Si Ge\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Sr\n0.333333 0.666667 0.500000 Si\n0.000000 0.000000 0.500000 Ge\n",
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"elements": [
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],
"chemical_system": "Ge-Si-Sr",
"density": 4.242306820798079,
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"volume": 73.72287625096233,
"volume_molar": 14.798984600511876,
"formula_full": "Sr1 Si1 Ge1",
"formula_reduced": "SrSiGe",
"formula_anonymous": "ABC",
"energy": -12.69647693,
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"updated_at": "2021-11-28T01:35:08.697000Z",
"spacegroup": 187
},
{
"id": "mp-771746",
"created_at": "2022-09-04T14:40:58.983802Z",
"structure_string": "Cr22 Ni80 Mo18\n1.0\n7.223082 2.523486 -0.000866\n3.612830 -7.571602 -7.518443\n0.001652 7.570876 -15.035366\nCr Ni Mo\n22 80 18\ndirect\n0.798239 0.902711 0.798441 Cr\n0.452102 0.597671 0.951563 Cr\n0.050935 0.898023 0.551133 Cr\n0.148442 0.703308 0.648518 Cr\n0.799890 0.400340 0.800257 Cr\n0.300755 0.900152 0.299934 Cr\n0.847844 0.802755 0.348418 Cr\n0.500143 0.499771 0.499440 Cr\n0.250339 0.998967 0.749973 Cr\n0.701981 0.096845 0.701347 Cr\n0.551563 0.896835 0.051754 Cr\n0.201856 0.596987 0.201320 Cr\n0.650110 0.699643 0.150176 Cr\n0.300649 0.400101 0.299735 Cr\n0.749539 0.499609 0.249953 Cr\n0.400230 0.200034 0.399631 Cr\n0.848319 0.302282 0.348598 Cr\n0.499130 0.002728 0.498382 Cr\n0.999234 0.499925 0.000443 Cr\n0.549556 0.400609 0.050242 Cr\n0.649644 0.200163 0.150524 Cr\n0.749756 0.999971 0.250295 Cr\n0.649941 0.700624 0.816868 Ni\n0.099242 0.800671 0.764935 Ni\n0.749009 0.498745 0.916774 Ni\n0.200854 0.598523 0.867902 Ni\n0.346853 0.801646 0.516919 Ni\n0.448760 0.599686 0.614517 Ni\n0.904134 0.701398 0.566411 Ni\n0.552228 0.399291 0.716731 Ni\n0.999630 0.500118 0.666616 Ni\n0.652252 0.199740 0.814636 Ni\n0.097726 0.300388 0.766028 Ni\n0.748929 0.997204 0.915775 Ni\n0.200840 0.098141 0.864554 Ni\n0.601522 0.800673 0.265873 Ni\n0.699599 0.599066 0.365587 Ni\n0.149903 0.701049 0.314650 Ni\n0.352496 0.299927 0.514494 Ni\n0.797696 0.399205 0.464706 Ni\n0.253596 0.498909 0.415222 Ni\n0.452276 0.097163 0.616424 Ni\n0.898568 0.198243 0.567128 Ni\n0.551491 0.901818 0.716639 Ni\n0.998269 0.998245 0.666675 Ni\n0.403483 0.698945 0.066587 Ni\n0.846077 0.798663 0.017570 Ni\n0.499822 0.500013 0.166619 Ni\n0.948317 0.597511 0.116928 Ni\n0.599714 0.300202 0.266690 Ni\n0.049691 0.400694 0.217570 Ni\n0.698028 0.100033 0.365951 Ni\n0.151409 0.201750 0.316466 Ni\n0.800046 0.899471 0.465546 Ni\n0.252792 0.999345 0.415926 Ni\n0.301154 0.402261 0.966735 Ni\n0.403742 0.201358 0.066533 Ni\n0.846604 0.300899 0.017375 Ni\n0.502615 0.999022 0.166691 Ni\n0.946025 0.099135 0.117596 Ni\n0.047820 0.898832 0.217908 Ni\n0.302534 0.898776 0.966670 Ni\n0.397466 0.701263 0.733098 Ni\n0.852868 0.801828 0.683891 Ni\n0.502135 0.501145 0.835162 Ni\n0.950036 0.600143 0.783356 Ni\n0.099005 0.803045 0.433110 Ni\n0.201997 0.601147 0.534685 Ni\n0.649506 0.699993 0.482986 Ni\n0.302150 0.401101 0.632867 Ni\n0.747129 0.500913 0.583027 Ni\n0.401705 0.197922 0.733830 Ni\n0.847803 0.299905 0.685500 Ni\n0.502279 0.000683 0.831867 Ni\n0.948175 0.097531 0.783345 Ni\n0.352757 0.800043 0.184342 Ni\n0.450700 0.599278 0.282131 Ni\n0.897565 0.698723 0.234657 Ni\n0.101517 0.300681 0.432056 Ni\n0.549988 0.400317 0.383210 Ni\n0.000959 0.499203 0.332292 Ni\n0.202817 0.098896 0.532653 Ni\n0.647786 0.199496 0.482353 Ni\n0.296919 0.901198 0.633646 Ni\n0.750277 0.000881 0.584128 Ni\n0.150776 0.697973 0.984189 Ni\n0.599414 0.800533 0.934408 Ni\n0.251603 0.501994 0.083482 Ni\n0.698591 0.598773 0.034440 Ni\n0.353497 0.301918 0.183933 Ni\n0.796666 0.400682 0.133942 Ni\n0.452415 0.100155 0.283958 Ni\n0.895673 0.200261 0.234882 Ni\n0.551460 0.901601 0.383194 Ni\n0.998553 0.998336 0.333456 Ni\n0.046372 0.402108 0.884913 Ni\n0.149523 0.200742 0.984235 Ni\n0.600624 0.302526 0.934089 Ni\n0.252375 0.999562 0.084364 Ni\n0.698007 0.099858 0.035494 Ni\n0.796035 0.899402 0.135021 Ni\n0.049025 0.900935 0.882335 Ni\n0.349788 0.800175 0.849920 Mo\n0.899765 0.699715 0.900240 Mo\n0.598146 0.804021 0.598166 Mo\n0.248519 0.504211 0.748139 Mo\n0.701406 0.597075 0.701724 Mo\n0.349961 0.300300 0.850138 Mo\n0.452670 0.096183 0.951887 Mo\n0.897175 0.203826 0.898152 Mo\n0.400027 0.700207 0.399629 Mo\n0.049768 0.400036 0.549672 Mo\n0.948988 0.604046 0.447431 Mo\n0.152506 0.195397 0.651673 Mo\n0.599953 0.299710 0.599542 Mo\n0.101579 0.795451 0.102500 Mo\n0.950372 0.099592 0.449738 Mo\n0.097464 0.304751 0.098680 Mo\n0.202353 0.096475 0.202285 Mo\n0.999473 0.999323 0.000452 Mo\n",
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],
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"volume": 1370.4564790042725,
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"formula_full": "Cr22 Ni80 Mo18",
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"updated_at": "2021-11-28T01:35:25.962000Z",
"spacegroup": 1
}
]
}