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{
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{
"id": "mp-1049069",
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"structure_string": "La2 Zn2 Cr2 Cu2 O12\n1.0\n5.425481 0.000000 0.000000\n0.000000 5.432231 0.000000\n0.000000 5.347213 7.600495\nLa Zn Cr Cu O\n2 2 2 2 12\ndirect\n0.290872 0.749416 0.247765 La\n0.709128 0.749416 0.747765 La\n0.781454 0.254517 0.235412 Zn\n0.218546 0.254517 0.735412 Zn\n0.237434 0.989025 0.495407 Cr\n0.762566 0.989025 0.995407 Cr\n0.243117 0.488846 0.000612 Cu\n0.756883 0.488846 0.500612 Cu\n0.822381 0.322077 0.752518 O\n0.981893 0.138599 0.070825 O\n0.036087 0.761355 0.455033 O\n0.546349 0.264246 0.053956 O\n0.543700 0.914387 0.439131 O\n0.278722 0.617532 0.749340 O\n0.177619 0.322077 0.252518 O\n0.018107 0.138599 0.570825 O\n0.963913 0.761355 0.955033 O\n0.453651 0.264246 0.553956 O\n0.456300 0.914387 0.939131 O\n0.721278 0.617532 0.249340 O\n",
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{
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"spacegroup": 225
},
{
"id": "mp-674968",
"created_at": "2022-09-04T14:39:38.167341Z",
"structure_string": "Ag33 Pb14 O42\n1.0\n8.879979 0.000000 0.000000\n2.739943 8.448325 0.000000\n1.430832 0.970304 19.169981\nAg Pb O\n33 14 42\ndirect\n0.928725 0.430463 0.857965 Ag\n0.212929 0.215413 0.929935 Ag\n0.042162 0.041729 0.819455 Ag\n0.428443 0.928985 0.857180 Ag\n0.358131 0.856945 0.713717 Ag\n0.641730 0.642759 0.785990 Ag\n0.470921 0.471100 0.677936 Ag\n0.857586 0.358189 0.713712 Ag\n0.784094 0.288916 0.571247 Ag\n0.820156 0.812610 0.896405 Ag\n0.071693 0.071553 0.642683 Ag\n0.899217 0.899290 0.533233 Ag\n0.289015 0.783992 0.571189 Ag\n0.215906 0.711084 0.428753 Ag\n0.243477 0.243181 0.752583 Ag\n0.328443 0.328682 0.393212 Ag\n0.710985 0.216008 0.428811 Ag\n0.641869 0.143055 0.286283 Ag\n0.671557 0.671318 0.606788 Ag\n0.928307 0.928447 0.357317 Ag\n0.756523 0.756819 0.247417 Ag\n0.142414 0.641811 0.286288 Ag\n0.071275 0.569537 0.142035 Ag\n0.100783 0.100710 0.466767 Ag\n0.358270 0.357241 0.214010 Ag\n0.179844 0.187390 0.103595 Ag\n0.571557 0.071015 0.142820 Ag\n0.500000 0.000000 0.000000 Ag\n0.529079 0.528900 0.322064 Ag\n0.787071 0.784587 0.070065 Ag\n0.612416 0.614082 0.962155 Ag\n0.957838 0.958271 0.180545 Ag\n0.387584 0.385918 0.037845 Ag\n0.256453 0.596427 0.859314 Pb\n0.595544 0.263024 0.858042 Pb\n0.689583 0.024338 0.713620 Pb\n0.024829 0.689475 0.713872 Pb\n0.124686 0.451428 0.569782 Pb\n0.451462 0.124942 0.569768 Pb\n0.548538 0.875058 0.430232 Pb\n0.875314 0.548572 0.430218 Pb\n0.975171 0.310525 0.286128 Pb\n0.310417 0.975662 0.286380 Pb\n0.404456 0.736976 0.141958 Pb\n0.743547 0.403573 0.140686 Pb\n0.836718 0.170500 0.000966 Pb\n0.163282 0.829500 0.999034 Pb\n0.368414 0.743322 0.918878 O\n0.113677 0.490280 0.795501 O\n0.362365 0.364570 0.920749 O\n0.489176 0.494384 0.796174 O\n0.744059 0.368898 0.919349 O\n0.490291 0.114536 0.795630 O\n0.795204 0.172349 0.775638 O\n0.541626 0.922027 0.650820 O\n0.792020 0.793204 0.777014 O\n0.921771 0.920991 0.651416 O\n0.172415 0.794488 0.775792 O\n0.921643 0.542120 0.651075 O\n0.226847 0.599807 0.632775 O\n0.970773 0.347969 0.509897 O\n0.221079 0.221879 0.635013 O\n0.347635 0.347055 0.508234 O\n0.599785 0.226723 0.632973 O\n0.347632 0.970875 0.510061 O\n0.652368 0.029125 0.489939 O\n0.400215 0.773277 0.367027 O\n0.652365 0.652945 0.491766 O\n0.778921 0.778121 0.364987 O\n0.029227 0.652031 0.490103 O\n0.773153 0.400193 0.367225 O\n0.078357 0.457880 0.348925 O\n0.827585 0.205512 0.224208 O\n0.078229 0.079009 0.348584 O\n0.207980 0.206796 0.222986 O\n0.458374 0.077973 0.349180 O\n0.204796 0.827651 0.224362 O\n0.509709 0.885464 0.204370 O\n0.255941 0.631102 0.080651 O\n0.510824 0.505616 0.203826 O\n0.637635 0.635430 0.079251 O\n0.886323 0.509720 0.204499 O\n0.631586 0.256678 0.081122 O\n0.938923 0.310494 0.062839 O\n0.687913 0.063864 0.939294 O\n0.935056 0.935943 0.062441 O\n0.064944 0.064057 0.937559 O\n0.312087 0.936136 0.060706 O\n0.061077 0.689506 0.937161 O\n",
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],
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"density": 8.2353507680394,
"density_atomic": 0.06188505382715826,
"volume": 1438.1501589797817,
"volume_molar": 9.731171563362498,
"formula_full": "Ag33 Pb14 O42",
"formula_reduced": "Ag33(PbO3)14",
"formula_anonymous": "A14B33C42",
"energy": -425.78327881,
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"updated_at": "2021-11-28T01:34:39.529000Z",
"spacegroup": 2
},
{
"id": "mp-1181975",
"created_at": "2022-09-04T14:39:37.314486Z",
"structure_string": "Ca1 Co1 Cu3 Se4\n1.0\n5.910841 0.000000 0.000000\n0.000000 5.910841 0.000000\n0.000000 0.000000 5.910841\nCa Co Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.230534 0.230534 0.230534 Se\n0.769466 0.769466 0.230534 Se\n0.230534 0.769466 0.769466 Se\n0.769466 0.230534 0.769466 Se\n",
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"density": 4.868640009230719,
"density_atomic": 0.04358074781159158,
"volume": 206.5132071369869,
"volume_molar": 13.818351135310795,
"formula_full": "Ca1 Co1 Cu3 Se4",
"formula_reduced": "CaCoCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -41.02672521,
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"updated_at": "2021-11-28T01:34:28.140000Z",
"spacegroup": 215
},
{
"id": "mp-1523079",
"created_at": "2022-09-04T14:39:37.322685Z",
"structure_string": "K1 Ba1 Gd1 W1 O6\n1.0\n0.000000 -4.256552 -4.256552\n4.256552 0.000000 -4.256552\n4.256552 -4.256552 0.000000\nK Ba Gd W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ba\n0.000000 -0.000000 -0.000000 Gd\n0.500000 0.500000 0.500000 W\n0.730496 0.269504 0.269504 O\n0.269504 0.730496 0.730496 O\n0.730496 0.269504 0.730496 O\n0.269504 0.730496 0.269504 O\n0.730496 0.730496 0.269504 O\n0.269504 0.269504 0.730496 O\n",
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"elements": [
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],
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"density": 6.604928509687536,
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"volume": 154.24241824448976,
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"formula_full": "K1 Ba1 Gd1 W1 O6",
"formula_reduced": "KBaGdWO6",
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"energy": -89.15118181,
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{
"id": "mp-979932",
"created_at": "2022-09-04T14:39:37.323508Z",
"structure_string": "Sr6 Si2 O10\n1.0\n-3.474727 3.474727 5.456300\n3.474727 -3.474727 5.456300\n3.474727 3.474727 -5.456300\nSr Si O\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.316597 0.816597 0.133194 Sr\n0.683403 0.183403 0.866806 Sr\n0.183403 0.316597 0.500000 Sr\n0.816597 0.683403 0.500000 Sr\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.790538 0.024884 0.500000 O\n0.524884 0.290538 0.500000 O\n0.709462 0.209462 0.234346 O\n0.975116 0.475116 0.765654 O\n0.475116 0.709462 0.500000 O\n0.209462 0.975116 0.500000 O\n0.290538 0.790538 0.765654 O\n0.024884 0.524884 0.234346 O\n",
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"elements": [
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"formula_full": "Sr6 Si2 O10",
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{
"id": "mp-1100694",
"created_at": "2022-09-04T14:39:37.330197Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n11.356971 0.000000 0.000000\n0.000000 5.200717 0.000000\n0.000000 1.974891 4.819411\nLi Mn Co O\n9 2 5 16\ndirect\n0.253325 0.500000 0.000000 Li\n0.376964 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.623036 0.500000 0.500000 Li\n0.746675 0.500000 0.000000 Li\n0.875835 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.124165 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.127926 0.000000 0.000000 Mn\n0.872074 0.000000 0.000000 Mn\n0.251574 0.000000 0.500000 Co\n0.376059 0.000000 0.000000 Co\n0.623941 0.000000 0.000000 Co\n0.748426 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.254696 0.235797 0.773448 O\n0.369106 0.206053 0.242511 O\n0.500000 0.231836 0.787898 O\n0.630894 0.206053 0.242511 O\n0.745304 0.235797 0.773448 O\n0.874724 0.226787 0.277957 O\n0.000000 0.233773 0.773177 O\n0.125276 0.226787 0.277957 O\n0.254696 0.764203 0.226552 O\n0.369106 0.793947 0.757489 O\n0.500000 0.768164 0.212102 O\n0.630894 0.793947 0.757489 O\n0.745304 0.764203 0.226552 O\n0.874724 0.773213 0.722043 O\n0.000000 0.766227 0.226823 O\n0.125276 0.773213 0.722043 O\n",
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"volume": 284.6555812273824,
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"formula_full": "Li9 Mn2 Co5 O16",
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"formula_anonymous": "A2B5C9D16",
"energy": -203.95741198,
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"spacegroup": 10
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{
"id": "mp-684617",
"created_at": "2022-09-04T14:39:37.331936Z",
"structure_string": "Bi6 O9\n1.0\n3.768637 0.000000 0.000000\n-1.703373 3.538679 0.000000\n-1.498211 -1.098132 20.381863\nBi O\n6 9\ndirect\n0.923379 0.942065 0.004015 Bi\n0.420672 0.441665 0.498487 Bi\n0.378476 0.096933 0.835666 Bi\n0.005952 0.445870 0.673123 Bi\n0.056395 0.817551 0.334228 Bi\n0.443408 0.616923 0.159317 Bi\n0.833993 0.908334 0.893389 O\n0.090053 0.511554 0.787897 O\n0.350732 0.106170 0.682867 O\n0.889290 0.280432 0.558591 O\n0.134425 0.869659 0.450265 O\n0.394718 0.469158 0.341009 O\n0.030220 0.805400 0.219756 O\n0.665662 0.150998 0.108081 O\n0.257621 0.577618 0.994973 O\n",
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"density": 8.53981971227616,
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"formula_full": "Bi6 O9",
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{
"id": "mp-1373466",
"created_at": "2022-09-04T14:39:37.370516Z",
"structure_string": "Mg1 Mo6 O16\n1.0\n3.089952 -5.351954 0.000000\n3.089952 5.351954 0.000000\n0.000000 0.000000 9.560480\nMg Mo O\n1 6 16\ndirect\n0.666667 0.333333 0.030603 Mg\n0.662647 0.831324 0.250466 Mo\n0.833775 0.166225 0.746286 Mo\n0.168676 0.337353 0.250466 Mo\n0.833775 0.667549 0.746286 Mo\n0.332451 0.166225 0.746286 Mo\n0.168676 0.831324 0.250466 Mo\n0.841414 0.158586 0.142612 O\n0.699361 0.849681 0.646169 O\n0.150319 0.300639 0.646169 O\n0.841414 0.682828 0.142612 O\n0.317172 0.158586 0.142612 O\n0.150319 0.849681 0.646169 O\n0.527340 0.472660 0.865838 O\n0.045837 0.522918 0.356167 O\n0.477082 0.954163 0.356167 O\n0.527340 0.054679 0.865838 O\n0.000000 0.000000 0.354750 O\n0.000000 0.000000 0.861226 O\n0.333333 0.666667 0.132246 O\n0.945321 0.472660 0.865838 O\n0.477082 0.522918 0.356167 O\n0.666667 0.333333 0.634567 O\n",
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{
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"formula_full": "Zn4 P8 H28 N4 O32",
"formula_reduced": "ZnP2H7NO8",
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"spacegroup": 14
},
{
"id": "mp-21190",
"created_at": "2022-09-04T14:39:37.510339Z",
"structure_string": "Pb2 S2 O6\n1.0\n5.407462 0.000000 0.000000\n0.000000 4.565639 0.000000\n0.000000 1.854148 6.238245\nPb S O\n2 2 6\ndirect\n0.250000 0.643113 0.718730 Pb\n0.750000 0.356887 0.281270 Pb\n0.750000 0.086682 0.824246 S\n0.250000 0.913318 0.175754 S\n0.024966 0.802023 0.327113 O\n0.524966 0.197977 0.672887 O\n0.975034 0.197977 0.672887 O\n0.475034 0.802023 0.327113 O\n0.250000 0.263372 0.133456 O\n0.750000 0.736628 0.866544 O\n",
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{
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"structure_string": "Y20 Pb16\n1.0\n9.062314 0.000000 0.000000\n0.000000 9.182454 0.000000\n0.000000 0.000000 17.513009\nY Pb\n20 16\ndirect\n0.790223 0.002031 0.250000 Y\n0.473268 0.819195 0.400034 Y\n0.026732 0.319195 0.900034 Y\n0.026732 0.319195 0.599966 Y\n0.879556 0.838943 0.882919 Y\n0.473268 0.819195 0.099966 Y\n0.709777 0.502031 0.750000 Y\n0.379556 0.661057 0.882919 Y\n0.620444 0.338943 0.117081 Y\n0.290223 0.497969 0.250000 Y\n0.620444 0.338943 0.382919 Y\n0.209777 0.997969 0.750000 Y\n0.526732 0.180805 0.599966 Y\n0.379556 0.661057 0.617081 Y\n0.526732 0.180805 0.900034 Y\n0.973268 0.680805 0.400034 Y\n0.973268 0.680805 0.099966 Y\n0.120444 0.161057 0.117081 Y\n0.879556 0.838943 0.617081 Y\n0.120444 0.161057 0.382919 Y\n0.831456 0.140323 0.750000 Pb\n0.717834 0.530371 0.543566 Pb\n0.923360 0.381166 0.250000 Pb\n0.217834 0.969629 0.956434 Pb\n0.282166 0.469629 0.043566 Pb\n0.576640 0.881166 0.750000 Pb\n0.331456 0.359677 0.750000 Pb\n0.076640 0.618834 0.750000 Pb\n0.782166 0.030371 0.456434 Pb\n0.282166 0.469629 0.456434 Pb\n0.168544 0.859677 0.250000 Pb\n0.217834 0.969629 0.543566 Pb\n0.782166 0.030371 0.043566 Pb\n0.668544 0.640323 0.250000 Pb\n0.717834 0.530371 0.956434 Pb\n0.423360 0.118834 0.250000 Pb\n",
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]
}