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{
"id": "mp-1201245",
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"structure_string": "Pr3 Cd33\n1.0\n9.468073 0.000000 0.000000\n0.000000 9.468073 0.000000\n0.000000 0.000000 9.468073\nPr Cd\n3 33\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.500000 0.000000 Pr\n0.500000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Cd\n0.155447 0.155447 0.844553 Cd\n0.155447 0.844553 0.155447 Cd\n0.844553 0.155447 0.155447 Cd\n0.844553 0.844553 0.844553 Cd\n0.844553 0.844553 0.155447 Cd\n0.844553 0.155447 0.844553 Cd\n0.155447 0.844553 0.844553 Cd\n0.155447 0.155447 0.155447 Cd\n0.345474 0.345474 0.000000 Cd\n0.345474 0.000000 0.654526 Cd\n0.000000 0.345474 0.654526 Cd\n0.345474 0.654526 0.000000 Cd\n0.345474 0.000000 0.345474 Cd\n0.000000 0.654526 0.345474 Cd\n0.654526 0.345474 0.000000 Cd\n0.654526 0.000000 0.345474 Cd\n0.000000 0.345474 0.345474 Cd\n0.654526 0.654526 0.000000 Cd\n0.654526 0.000000 0.654526 Cd\n0.000000 0.654526 0.654526 Cd\n0.265484 0.265484 0.500000 Cd\n0.265484 0.500000 0.734516 Cd\n0.500000 0.265484 0.734516 Cd\n0.265484 0.734516 0.500000 Cd\n0.265484 0.500000 0.265484 Cd\n0.500000 0.734516 0.265484 Cd\n0.734516 0.265484 0.500000 Cd\n0.734516 0.500000 0.265484 Cd\n0.500000 0.265484 0.265484 Cd\n0.734516 0.734516 0.500000 Cd\n0.734516 0.500000 0.734516 Cd\n0.500000 0.734516 0.734516 Cd\n",
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{
"id": "mp-772820",
"created_at": "2022-09-04T14:47:56.921471Z",
"structure_string": "Sr4 Lu8 O16\n1.0\n3.345988 0.000000 0.000000\n0.000000 10.011346 0.000000\n0.000000 0.000000 11.780999\nSr Lu O\n4 8 16\ndirect\n0.750000 0.245841 0.649720 Sr\n0.250000 0.254159 0.149720 Sr\n0.750000 0.745841 0.850280 Sr\n0.250000 0.754159 0.350280 Sr\n0.750000 0.073042 0.887699 Lu\n0.750000 0.078847 0.390792 Lu\n0.250000 0.421153 0.890792 Lu\n0.250000 0.426958 0.387699 Lu\n0.750000 0.573042 0.612301 Lu\n0.750000 0.578847 0.109208 Lu\n0.250000 0.921153 0.609208 Lu\n0.250000 0.926958 0.112301 Lu\n0.250000 0.019295 0.282982 O\n0.750000 0.074800 0.075387 O\n0.250000 0.121328 0.519659 O\n0.250000 0.209242 0.830366 O\n0.750000 0.290758 0.330366 O\n0.750000 0.378672 0.019659 O\n0.250000 0.425200 0.575387 O\n0.750000 0.480705 0.782982 O\n0.250000 0.519295 0.217018 O\n0.750000 0.574800 0.424613 O\n0.250000 0.621328 0.980341 O\n0.250000 0.709242 0.669634 O\n0.750000 0.790758 0.169634 O\n0.750000 0.878672 0.480341 O\n0.250000 0.925200 0.924613 O\n0.750000 0.980705 0.717018 O\n",
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},
{
"id": "mp-1223260",
"created_at": "2022-09-04T14:47:56.926903Z",
"structure_string": "La1 Al10 Cu2\n1.0\n0.000000 6.308590 6.675731\n2.623428 0.000000 6.675731\n2.623428 6.308590 0.000000\nLa Al Cu\n1 10 2\ndirect\n0.000000 0.000000 0.000000 La\n0.007954 0.352268 0.647732 Al\n0.992046 0.647732 0.352268 Al\n0.352268 0.007954 0.992046 Al\n0.647732 0.992046 0.007954 Al\n0.491872 0.274745 0.725255 Al\n0.508128 0.725255 0.274745 Al\n0.274745 0.491872 0.508128 Al\n0.725255 0.508128 0.491872 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Al-Cu-La",
"density": 4.026539375102359,
"density_atomic": 0.058831927263811555,
"volume": 220.96845377350922,
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"formula_full": "La1 Al10 Cu2",
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"updated_at": "2021-11-28T01:38:17.548000Z",
"spacegroup": 69
},
{
"id": "mp-559374",
"created_at": "2022-09-04T14:47:56.930010Z",
"structure_string": "Ti1 S3\n1.0\n3.615248 -6.012929 0.000000\n3.615248 6.012929 0.000000\n-6.385537 0.000000 2.906930\nTi S\n1 3\ndirect\n0.999903 0.999903 0.999903 Ti\n0.677269 0.411414 0.411414 S\n0.411414 0.677269 0.411414 S\n0.411414 0.411414 0.677269 S\n",
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"volume": 126.38302320151729,
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"formula_full": "Ti1 S3",
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"updated_at": "2021-11-28T01:38:15.845000Z",
"spacegroup": 160
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{
"id": "mp-662823",
"created_at": "2022-09-04T14:47:56.934245Z",
"structure_string": "In10 Pb6 S21\n1.0\n3.892579 0.000000 0.000000\n-1.928647 14.019211 0.000000\n-0.004382 -1.472489 15.908139\nIn Pb S\n10 6 21\ndirect\n0.687325 0.377444 0.485352 In\n0.509010 0.026422 0.128690 In\n0.220250 0.429362 0.692432 In\n0.786798 0.570679 0.305960 In\n0.903629 0.799345 0.017635 In\n0.731739 0.468735 0.892490 In\n0.311435 0.624523 0.513784 In\n0.262064 0.528006 0.106533 In\n0.096477 0.197147 0.981106 In\n0.481412 0.973144 0.870769 In\n0.070107 0.147872 0.705609 Pb\n0.130333 0.273146 0.241335 Pb\n0.932286 0.850861 0.295704 Pb\n0.865577 0.722634 0.756629 Pb\n0.041484 0.100702 0.430150 Pb\n0.952111 0.901976 0.568520 Pb\n0.471862 0.930344 0.407669 S\n0.598644 0.203587 0.095689 S\n0.533826 0.070795 0.592210 S\n0.327456 0.654954 0.236467 S\n0.278911 0.561437 0.812303 S\n0.227863 0.472743 0.401761 S\n0.717401 0.437228 0.187168 S\n0.578724 0.157317 0.873506 S\n0.614581 0.238145 0.367784 S\n0.801602 0.607262 0.022447 S\n0.022944 0.051837 0.236324 S\n0.676488 0.344279 0.761225 S\n0.192708 0.389849 0.976360 S\n0.397426 0.795817 0.903284 S\n0.005695 0.000432 0.999899 S\n0.848013 0.698203 0.433088 S\n0.382037 0.762630 0.631524 S\n0.969754 0.948149 0.763576 S\n0.427113 0.842315 0.124949 S\n0.150274 0.302705 0.564921 S\n0.756888 0.529007 0.598018 S\n",
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"elements": [
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"density_atomic": 0.04262077469676907,
"volume": 868.121245173069,
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"formula_full": "In10 Pb6 S21",
"formula_reduced": "In10(Pb2S7)3",
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"spacegroup": 8
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{
"id": "mp-1203977",
"created_at": "2022-09-04T14:47:56.902619Z",
"structure_string": "V4 Zn4 Pb4 O20\n1.0\n0.000000 -6.103522 0.000000\n-7.753292 0.000000 0.000000\n0.000000 0.000000 -9.404902\nV Zn Pb O\n4 4 4 20\ndirect\n0.250000 0.637139 0.687325 V\n0.250000 0.137139 0.812675 V\n0.750000 0.362861 0.312675 V\n0.750000 0.862861 0.187325 V\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.750000 0.371575 0.680738 Pb\n0.750000 0.871575 0.819262 Pb\n0.250000 0.628425 0.319262 Pb\n0.250000 0.128425 0.180738 Pb\n0.495115 0.627759 0.791201 O\n0.004885 0.127759 0.708799 O\n0.995115 0.372241 0.208799 O\n0.504885 0.872241 0.291201 O\n0.504885 0.372241 0.208799 O\n0.995115 0.872241 0.291201 O\n0.004885 0.627759 0.791201 O\n0.495115 0.127759 0.708799 O\n0.250000 0.458269 0.584680 O\n0.250000 0.958269 0.915320 O\n0.750000 0.541731 0.415320 O\n0.750000 0.041731 0.084680 O\n0.250000 0.814162 0.568925 O\n0.250000 0.314162 0.931075 O\n0.750000 0.185838 0.431075 O\n0.750000 0.685838 0.068925 O\n0.750000 0.867138 0.572267 O\n0.750000 0.367138 0.927733 O\n0.250000 0.132862 0.427733 O\n0.250000 0.632862 0.072267 O\n",
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],
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"volume": 445.0624243150049,
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"formula_full": "V4 Zn4 Pb4 O20",
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"spacegroup": 62
},
{
"id": "mp-1206559",
"created_at": "2022-09-04T14:47:56.909676Z",
"structure_string": "La2 O4\n1.0\n3.934101 0.000000 0.000000\n0.000000 4.307106 0.000000\n0.000000 1.098855 6.268266\nLa O\n2 4\ndirect\n0.250000 0.195301 0.199460 La\n0.750000 0.804699 0.800540 La\n0.250000 0.826912 0.545509 O\n0.750000 0.173088 0.454491 O\n0.250000 0.744580 0.030858 O\n0.750000 0.255420 0.969142 O\n",
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{
"id": "mp-510532",
"created_at": "2022-09-04T14:47:56.918265Z",
"structure_string": "Fe4 Co2 As4 H20 O28\n1.0\n9.692533 0.000000 0.000000\n0.000000 5.637844 0.000000\n0.000000 0.722661 10.418336\nFe Co As H O\n4 2 4 20 28\ndirect\n0.864241 0.338369 0.549379 Fe\n0.364241 0.161631 0.450621 Fe\n0.135759 0.661631 0.450621 Fe\n0.635759 0.838369 0.549379 Fe\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.568400 0.327539 0.706445 As\n0.068400 0.172461 0.293555 As\n0.431600 0.672461 0.293555 As\n0.931600 0.827539 0.706445 As\n0.841519 0.982423 0.417707 H\n0.341519 0.517577 0.582293 H\n0.158481 0.017577 0.582293 H\n0.658481 0.482423 0.417707 H\n0.084568 0.241616 0.785891 H\n0.584568 0.258384 0.214109 H\n0.915432 0.758384 0.214109 H\n0.415432 0.741616 0.785891 H\n0.057974 0.453485 0.874123 H\n0.557974 0.046515 0.125877 H\n0.942026 0.546515 0.125877 H\n0.442026 0.953485 0.874123 H\n0.787259 0.215792 0.871762 H\n0.287259 0.284208 0.128238 H\n0.212741 0.784208 0.128238 H\n0.712741 0.715792 0.871762 H\n0.747231 0.180160 0.021157 H\n0.247231 0.319840 0.978843 H\n0.252769 0.819840 0.978843 H\n0.752769 0.680160 0.021157 H\n0.513427 0.119744 0.599628 O\n0.013427 0.380256 0.400372 O\n0.486573 0.880256 0.400372 O\n0.986573 0.619744 0.599628 O\n0.504655 0.603542 0.650017 O\n0.004655 0.896458 0.349983 O\n0.495345 0.396458 0.349983 O\n0.995345 0.103542 0.650017 O\n0.500786 0.254277 0.854037 O\n0.000786 0.245723 0.145963 O\n0.499214 0.745723 0.145963 O\n0.999214 0.754277 0.854037 O\n0.746193 0.319727 0.709748 O\n0.246193 0.180273 0.290252 O\n0.253807 0.680273 0.290252 O\n0.753807 0.819727 0.709748 O\n0.771884 0.070606 0.465382 O\n0.271884 0.429394 0.534618 O\n0.228116 0.929394 0.534618 O\n0.728116 0.570606 0.465382 O\n0.096594 0.288589 0.874892 O\n0.596594 0.211411 0.125108 O\n0.903406 0.711411 0.125108 O\n0.403406 0.788589 0.874892 O\n0.809103 0.125166 0.954102 O\n0.309103 0.374834 0.045898 O\n0.190897 0.874834 0.045898 O\n0.690897 0.625166 0.954102 O\n",
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"formula_full": "Fe4 Co2 As4 H20 O28",
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{
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"created_at": "2022-09-04T14:47:56.934650Z",
"structure_string": "Sr2 Ga1 Os1 O6\n1.0\n-3.961800 -3.961800 0.000000\n-3.961800 0.000000 -3.961800\n0.000000 -3.961800 -3.961800\nSr Ga Os O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Os\n0.750440 0.750440 0.249560 O\n0.249560 0.249560 0.750440 O\n0.750440 0.249560 0.750440 O\n0.249560 0.750440 0.249560 O\n0.249560 0.750440 0.750440 O\n0.750440 0.249560 0.249560 O\n",
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"formula_full": "Sr2 Ga1 Os1 O6",
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{
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"nsites": 4,
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],
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"volume_molar": 160.6410683944434,
"formula_full": "Sc2 Hg1 Pt1",
"formula_reduced": "Sc2HgPt",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:18.848000Z",
"spacegroup": 71
},
{
"id": "mp-1226411",
"created_at": "2022-09-04T14:47:56.960582Z",
"structure_string": "K4 Mg4 Br6 Cl6 O24\n1.0\n6.792969 0.000000 0.000000\n0.000000 9.837833 0.000000\n0.000000 5.314069 13.784850\nK Mg Br Cl O\n4 4 6 6 24\ndirect\n0.967113 0.500000 0.750000 K\n0.032887 0.500000 0.250000 K\n0.828057 0.000000 0.250000 K\n0.171943 0.000000 0.750000 K\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.476964 0.500000 0.750000 Br\n0.523036 0.500000 0.250000 Br\n0.785853 0.731473 0.458826 Br\n0.785853 0.268527 0.041174 Br\n0.214147 0.731473 0.958826 Br\n0.214147 0.268527 0.541174 Br\n0.126944 0.844567 0.143709 Cl\n0.126944 0.155433 0.356291 Cl\n0.873056 0.844567 0.643709 Cl\n0.873056 0.155433 0.856291 Cl\n0.356453 0.000000 0.250000 Cl\n0.643547 0.000000 0.750000 Cl\n0.313598 0.750513 0.476885 O\n0.313598 0.249487 0.023115 O\n0.686402 0.750513 0.976885 O\n0.686402 0.249487 0.523115 O\n0.356834 0.904106 0.150881 O\n0.356834 0.095894 0.349119 O\n0.643166 0.904106 0.650881 O\n0.643166 0.095894 0.849119 O\n0.496642 0.557615 0.356251 O\n0.496642 0.442385 0.143749 O\n0.503358 0.557615 0.856251 O\n0.503358 0.442385 0.643749 O\n0.296921 0.184058 0.956419 O\n0.296921 0.815942 0.543581 O\n0.703079 0.184058 0.456419 O\n0.703079 0.815942 0.043581 O\n0.763921 0.388796 0.491744 O\n0.763921 0.611204 0.008256 O\n0.236079 0.388796 0.991744 O\n0.236079 0.611204 0.508256 O\n0.307950 0.913107 0.931064 O\n0.307950 0.086893 0.568936 O\n0.692050 0.913107 0.431064 O\n0.692050 0.086893 0.068936 O\n",
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],
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"density_atomic": 0.04776299516557498,
"volume": 921.2152597941105,
"volume_molar": 12.608381738045686,
"formula_full": "K4 Mg4 Br6 Cl6 O24",
"formula_reduced": "K2Mg2Br3(ClO4)3",
"formula_anonymous": "A2B2C3D3E12",
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"updated_at": "2021-11-28T01:38:19.260000Z",
"spacegroup": 13
},
{
"id": "mp-1093668",
"created_at": "2022-09-04T14:47:57.087284Z",
"structure_string": "Ca2 Cd1 Ag1\n1.0\n-6.424899 6.445594 9.093475\n6.424899 -6.445594 9.093475\n6.424899 6.445594 -9.093475\nCa Cd Ag\n2 1 1\ndirect\n0.000000 0.235269 0.235269 Ca\n0.000000 0.764731 0.764731 Ca\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"Ag"
],
"chemical_system": "Ag-Ca-Cd",
"density": 0.3311927280044247,
"density_atomic": 0.002655466772762036,
"volume": 1506.3265114176036,
"volume_molar": 226.7827570569139,
"formula_full": "Ca2 Cd1 Ag1",
"formula_reduced": "Ca2CdAg",
"formula_anonymous": "ABC2",
"energy": -3.52443568,
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"updated_at": "2021-11-28T01:38:21.165000Z",
"spacegroup": 71
}
]
}