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{
"id": "mp-1096612",
"created_at": "2022-09-04T14:48:16.236432Z",
"structure_string": "Mg2 Tl1 Cd1\n1.0\n-6.240350 6.504374 8.823433\n6.240350 -6.504374 8.823433\n6.240350 6.504374 -8.823433\nMg Tl Cd\n2 1 1\ndirect\n0.248040 0.000000 0.248040 Mg\n0.751960 0.000000 0.751960 Mg\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n",
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"volume": 1432.5574158421869,
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{
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"structure_string": "Li6 Ni6 P8 O32\n1.0\n7.962217 0.000000 0.000000\n0.000000 7.566570 0.000000\n0.000000 0.411862 9.904981\nLi Ni P O\n6 6 8 32\ndirect\n0.369828 0.668986 0.180549 Li\n0.869828 0.331014 0.819451 Li\n0.140498 0.164830 0.426629 Li\n0.141323 0.167133 0.925561 Li\n0.640498 0.835170 0.573371 Li\n0.641323 0.832867 0.074439 Li\n0.354624 0.655627 0.690351 Ni\n0.854624 0.344373 0.309649 Ni\n0.511684 0.221384 0.875120 Ni\n0.495332 0.242679 0.377602 Ni\n0.995332 0.757321 0.622398 Ni\n0.011684 0.778616 0.124880 Ni\n0.806256 0.946345 0.359377 P\n0.823467 0.938025 0.858858 P\n0.323467 0.061975 0.141142 P\n0.306256 0.053655 0.640623 P\n0.680764 0.432447 0.100301 P\n0.680852 0.430353 0.614929 P\n0.180852 0.569647 0.385071 P\n0.180764 0.567553 0.899699 P\n0.879052 0.788441 0.965997 O\n0.860864 0.796348 0.462977 O\n0.818146 0.869681 0.215373 O\n0.440267 0.907099 0.148517 O\n0.812064 0.844481 0.720041 O\n0.421201 0.889508 0.631318 O\n0.150869 0.713619 0.777638 O\n0.135105 0.726542 0.286216 O\n0.179750 0.645524 0.532041 O\n0.555587 0.587297 0.611568 O\n0.195417 0.665098 0.031988 O\n0.563116 0.585043 0.096179 O\n0.858747 0.492979 0.647256 O\n0.362580 0.511595 0.845820 O\n0.862580 0.488405 0.154180 O\n0.358747 0.507021 0.352744 O\n0.055587 0.412703 0.388432 O\n0.679750 0.354476 0.467959 O\n0.063116 0.414957 0.903821 O\n0.635105 0.273458 0.713784 O\n0.695417 0.334902 0.968012 O\n0.650869 0.286381 0.222362 O\n0.360864 0.203652 0.537023 O\n0.318146 0.130319 0.784627 O\n0.379052 0.211559 0.034003 O\n0.940267 0.092901 0.851483 O\n0.312064 0.155519 0.279959 O\n0.921201 0.110492 0.368682 O\n0.623851 0.994096 0.394834 O\n0.123851 0.005904 0.605166 O\n0.638754 0.981320 0.897563 O\n0.138754 0.018680 0.102437 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "Li-Ni-O-P",
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"formula_full": "Li6 Ni6 P8 O32",
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"spacegroup": 4
},
{
"id": "mp-1224683",
"created_at": "2022-09-04T14:48:16.169627Z",
"structure_string": "Mg1 Sc8 Ga15 Cu29\n1.0\n8.316558 0.000000 0.000000\n0.000000 8.471834 0.000000\n0.000000 4.156684 11.019396\nMg Sc Ga Cu\n1 8 15 29\ndirect\n0.000000 0.173167 0.485156 Mg\n0.725438 0.809909 0.373926 Sc\n0.712681 0.189148 0.634805 Sc\n0.287319 0.189148 0.634805 Sc\n0.274562 0.809909 0.373926 Sc\n0.500000 0.696546 0.999883 Sc\n0.500000 0.301434 0.000913 Sc\n0.000000 0.608725 0.775168 Sc\n0.000000 0.396745 0.214218 Sc\n0.500000 0.637081 0.262451 Ga\n0.500000 0.364968 0.740917 Ga\n0.500000 0.898749 0.739196 Ga\n0.500000 0.097481 0.260511 Ga\n0.660350 0.592984 0.816153 Ga\n0.659741 0.409572 0.181378 Ga\n0.340259 0.409572 0.181378 Ga\n0.339650 0.592984 0.816153 Ga\n0.500000 0.064194 0.874170 Ga\n0.500000 0.934673 0.124501 Ga\n0.500000 0.500897 0.500849 Ga\n0.500000 0.001276 0.499945 Ga\n0.500000 0.703939 0.596934 Ga\n0.500000 0.299838 0.403709 Ga\n0.000000 0.508941 0.500977 Ga\n0.775532 0.702316 0.154419 Cu\n0.778744 0.300785 0.845023 Cu\n0.222999 0.854502 0.845706 Cu\n0.220333 0.143001 0.156180 Cu\n0.221256 0.300785 0.845023 Cu\n0.224468 0.702316 0.154419 Cu\n0.779667 0.143001 0.156180 Cu\n0.777001 0.854502 0.845706 Cu\n0.761055 0.538519 0.622249 Cu\n0.764636 0.460928 0.378812 Cu\n0.251992 0.149362 0.372724 Cu\n0.240461 0.859288 0.618277 Cu\n0.235364 0.460928 0.378812 Cu\n0.238945 0.538519 0.622249 Cu\n0.759539 0.859288 0.618277 Cu\n0.748008 0.149362 0.372724 Cu\n0.000000 0.943403 0.124567 Cu\n0.000000 0.058199 0.877427 Cu\n0.748372 0.001144 0.999537 Cu\n0.251628 0.001144 0.999537 Cu\n0.000000 0.684626 0.297482 Cu\n0.000000 0.307379 0.696814 Cu\n0.000000 0.971352 0.698273 Cu\n0.000000 0.022135 0.312919 Cu\n0.000000 0.747347 0.001787 Cu\n0.000000 0.254223 0.998764 Cu\n0.830341 0.501698 0.997896 Cu\n0.169659 0.501698 0.997896 Cu\n0.000000 0.796372 0.518296 Cu\n",
"nsites": 53,
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"elements": [
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"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Mg-Sc",
"density": 6.999505000270126,
"density_atomic": 0.06826483125936043,
"volume": 776.3880613523478,
"volume_molar": 8.821732433674253,
"formula_full": "Mg1 Sc8 Ga15 Cu29",
"formula_reduced": "MgSc8Ga15Cu29",
"formula_anonymous": "AB8C15D29",
"energy": -227.21510352,
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"updated_at": "2021-11-28T01:40:09.510000Z",
"spacegroup": 6
},
{
"id": "mp-1184838",
"created_at": "2022-09-04T14:48:15.182118Z",
"structure_string": "Ho1 Lu1 In2\n1.0\n0.000000 3.717910 3.717910\n3.717910 0.000000 3.717910\n3.717910 3.717910 0.000000\nHo Lu In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ho-In-Lu",
"density": 9.201139630975783,
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"volume": 102.78425994173332,
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"formula_full": "Ho1 Lu1 In2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:40:09.571000Z",
"spacegroup": 225
},
{
"id": "mp-1246769",
"created_at": "2022-09-04T14:48:15.292866Z",
"structure_string": "Mg2 Mn2 Mo2 S8\n1.0\n6.440301 0.000976 3.720096\n2.135811 6.010784 3.740695\n0.025771 0.043462 7.395592\nMg Mn Mo S\n2 2 2 8\ndirect\n0.880097 0.869825 0.869880 Mg\n0.119925 0.130162 0.130112 Mg\n0.500027 0.499982 0.999999 Mn\n0.499920 0.000030 0.500027 Mn\n0.500013 0.499996 0.499996 Mo\n0.999997 0.500001 0.500000 Mo\n0.739704 0.736772 0.736803 S\n0.257093 0.264522 0.721249 S\n0.257122 0.721226 0.264496 S\n0.713262 0.263258 0.263202 S\n0.742881 0.278762 0.735499 S\n0.286748 0.736747 0.736778 S\n0.260305 0.263222 0.263200 S\n0.742910 0.735489 0.278759 S\n",
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],
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"density": 3.5360010915715687,
"density_atomic": 0.049122916677235236,
"volume": 284.9993637793894,
"volume_molar": 12.25933060849949,
"formula_full": "Mg2 Mn2 Mo2 S8",
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"energy": -89.85363191,
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"spacegroup": 74
},
{
"id": "mp-644899",
"created_at": "2022-09-04T14:48:15.571669Z",
"structure_string": "U8 Ir8\n1.0\n4.676288 0.000000 0.000000\n1.371998 6.604661 0.000000\n1.372171 1.573930 10.043497\nU Ir\n8 8\ndirect\n0.750767 0.967677 0.271441 U\n0.249233 0.032323 0.728559 U\n0.391111 0.539560 0.255606 U\n0.608889 0.460440 0.744394 U\n0.810097 0.006568 0.595933 U\n0.189903 0.993432 0.404067 U\n0.233364 0.395474 0.592707 U\n0.766636 0.604526 0.407293 U\n0.105019 0.273213 0.913921 Ir\n0.894981 0.726787 0.086079 Ir\n0.431779 0.697709 0.952289 Ir\n0.568221 0.302291 0.047711 Ir\n0.698763 0.021500 0.884343 Ir\n0.301237 0.978500 0.115657 Ir\n0.983508 0.670844 0.810772 Ir\n0.016492 0.329156 0.189228 Ir\n",
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"elements": [
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],
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"density": 18.4254922489868,
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"volume": 310.19638754634803,
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"formula_full": "U8 Ir8",
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{
"id": "mp-849555",
"created_at": "2022-09-04T14:48:19.817898Z",
"structure_string": "Li8 Fe8 P16 O56\n1.0\n9.731471 0.000000 0.000000\n-0.040651 9.785297 0.000000\n-2.288566 -0.021239 10.904296\nLi Fe P O\n8 8 16 56\ndirect\n0.094418 0.106029 0.028215 Li\n0.418906 0.599754 0.980670 Li\n0.393918 0.963822 0.502954 Li\n0.850752 0.591494 0.951595 Li\n0.647167 0.112167 0.045579 Li\n0.906926 0.889880 0.969229 Li\n0.856302 0.576797 0.478158 Li\n0.881854 0.282103 0.544543 Li\n0.202728 0.914842 0.672695 Fe\n0.249072 0.211813 0.825420 Fe\n0.256023 0.704533 0.178116 Fe\n0.292560 0.415145 0.336027 Fe\n0.698678 0.584584 0.671391 Fe\n0.740931 0.294230 0.824672 Fe\n0.743807 0.774809 0.174558 Fe\n0.791876 0.070239 0.332825 Fe\n0.016711 0.449941 0.749606 P\n0.117654 0.707921 0.885456 P\n0.058597 0.920029 0.233257 P\n0.124081 0.140549 0.425368 P\n0.371928 0.643169 0.571954 P\n0.428563 0.422738 0.762872 P\n0.518422 0.048861 0.747712 P\n0.385903 0.214434 0.118232 P\n0.608543 0.787829 0.881929 P\n0.474237 0.945669 0.245576 P\n0.573000 0.584659 0.244246 P\n0.623970 0.356595 0.418712 P\n0.873220 0.858249 0.573662 P\n0.934666 0.077847 0.762331 P\n0.891255 0.284420 0.119429 P\n0.978559 0.552231 0.242535 P\n0.001966 0.431038 0.614396 O\n0.028905 0.847999 0.571350 O\n0.086276 0.085609 0.735416 O\n0.106469 0.586650 0.786086 O\n0.096501 0.339526 0.833786 O\n0.177358 0.827675 0.824609 O\n0.221706 0.657931 0.002863 O\n0.036022 0.253138 0.105943 O\n0.120150 0.058173 0.299033 O\n0.059784 0.934958 0.099228 O\n0.131724 0.533994 0.220203 O\n0.182485 0.280848 0.403248 O\n0.158333 0.804018 0.287558 O\n0.214021 0.056416 0.526763 O\n0.290845 0.569132 0.460314 O\n0.341383 0.297998 0.705782 O\n0.318692 0.787075 0.594936 O\n0.367874 0.032328 0.778478 O\n0.359711 0.555194 0.691948 O\n0.419691 0.433645 0.895126 O\n0.465106 0.750728 0.895516 O\n0.278609 0.168858 0.998142 O\n0.323339 0.327676 0.184607 O\n0.389113 0.084940 0.209964 O\n0.417671 0.586526 0.259576 O\n0.396195 0.838502 0.153988 O\n0.472820 0.347019 0.432451 O\n0.520835 0.072933 0.617068 O\n0.475893 0.917279 0.376202 O\n0.530431 0.652876 0.574297 O\n0.605279 0.150469 0.843589 O\n0.584676 0.417380 0.739770 O\n0.602256 0.907035 0.783231 O\n0.691211 0.673189 0.831030 O\n0.709688 0.844749 0.001661 O\n0.528399 0.237715 0.094173 O\n0.590124 0.606643 0.112318 O\n0.628932 0.437474 0.292194 O\n0.626886 0.964591 0.215467 O\n0.694364 0.219577 0.403951 O\n0.674934 0.691439 0.317331 O\n0.718954 0.439292 0.522461 O\n0.788082 0.932967 0.464237 O\n0.842937 0.201361 0.707406 O\n0.815909 0.715378 0.596711 O\n0.866912 0.471544 0.786020 O\n0.930813 0.063904 0.895915 O\n0.861634 0.944576 0.695207 O\n0.973323 0.729727 0.909314 O\n0.796331 0.336547 0.995614 O\n0.812015 0.168990 0.172745 O\n0.894775 0.647781 0.140054 O\n0.896676 0.407735 0.215629 O\n0.905569 0.905547 0.257989 O\n0.968876 0.152882 0.437138 O\n0.969175 0.591726 0.368693 O\n",
"nsites": 88,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.0285936388943706,
"density_atomic": 0.08474860057903905,
"volume": 1038.3652284373545,
"volume_molar": 7.105888143112845,
"formula_full": "Li8 Fe8 P16 O56",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -662.1420146099999,
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"spacegroup": 1
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{
"id": "mp-1057015",
"created_at": "2022-09-04T14:48:16.190120Z",
"structure_string": "Pb1 S1\n1.0\n3.693328 -2.122348 0.000000\n3.693328 2.122348 0.000000\n2.473734 0.000000 3.467805\nPb S\n1 1\ndirect\n0.984655 0.984655 0.984655 Pb\n0.470945 0.470945 0.470945 S\n",
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{
"id": "mp-1027864",
"created_at": "2022-09-04T14:48:17.089916Z",
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"updated_at": "2021-11-28T01:40:09.890000Z",
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{
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{
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{
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"structure_string": "Np1 Sb1\n1.0\n0.000000 3.115226 3.115226\n3.115226 0.000000 3.115226\n3.115226 3.115226 0.000000\nNp Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.500000 Sb\n",
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]
}