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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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"structure_string": "Pd1 N2\n1.0\n0.000000 2.486518 2.486518\n2.486518 0.000000 2.486518\n2.486518 2.486518 0.000000\nPd N\n1 2\ndirect\n0.000000 0.000000 0.000000 Pd\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n",
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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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"elements": [
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],
"chemical_system": "Ag-O-Pb",
"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,
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"volume": 206.5132071369869,
"volume_molar": 13.818351135310795,
"formula_full": "Ca1 Co1 Cu3 Se4",
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"formula_anonymous": "ABC3D4",
"energy": -41.02672521,
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"updated_at": "2021-11-28T01:34:28.140000Z",
"spacegroup": 215
},
{
"id": "mp-1521174",
"created_at": "2022-09-04T14:39:36.441346Z",
"structure_string": "Nd1 Dy1 Ni4 O12\n1.0\n0.000000 -3.631852 -3.824990\n0.000000 -3.631852 3.824990\n-7.650591 0.000000 0.000000\nNd Dy Ni O\n1 1 4 12\ndirect\n0.972728 0.027272 -0.000000 Nd\n0.521984 0.478016 0.500000 Dy\n0.499248 0.994286 0.255108 Ni\n0.499248 0.994286 0.744892 Ni\n0.005714 0.500752 0.744892 Ni\n0.005714 0.500752 0.255108 Ni\n0.213096 0.210877 0.250691 O\n0.789123 0.786904 0.250691 O\n0.789123 0.786904 0.749309 O\n0.213096 0.210877 0.749309 O\n0.300274 0.699726 0.303327 O\n0.709209 0.290791 0.204696 O\n0.709209 0.290791 0.795304 O\n0.300274 0.699726 0.696673 O\n0.445709 0.962545 -0.000000 O\n0.540606 0.057911 0.500000 O\n0.037455 0.554291 -0.000000 O\n0.942089 0.459394 0.500000 O\n",
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],
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"density": 5.730212948399267,
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"volume": 212.56092310138533,
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"formula_full": "Nd1 Dy1 Ni4 O12",
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{
"id": "mp-567900",
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"structure_string": "Lu8 Fe56 C4\n1.0\n8.688759 0.000000 0.000000\n0.000000 8.688759 0.000000\n0.000000 0.000000 11.600453\nLu Fe C\n8 56 4\ndirect\n0.356548 0.356548 0.500000 Lu\n0.856548 0.143452 0.000000 Lu\n0.143452 0.856548 0.000000 Lu\n0.741787 0.741787 0.000000 Lu\n0.241787 0.758213 0.500000 Lu\n0.758213 0.241787 0.500000 Lu\n0.643452 0.643452 0.500000 Lu\n0.258213 0.258213 0.000000 Lu\n0.096776 0.096776 0.798606 Fe\n0.642816 0.963956 0.825582 Fe\n0.684187 0.684187 0.754592 Fe\n0.564093 0.225176 0.119966 Fe\n0.935907 0.725176 0.380034 Fe\n0.142816 0.536044 0.674418 Fe\n0.642816 0.963956 0.174418 Fe\n0.774824 0.435907 0.880034 Fe\n0.536044 0.142816 0.674418 Fe\n0.857184 0.463956 0.674418 Fe\n0.684187 0.684187 0.245408 Fe\n0.000000 0.000000 0.608398 Fe\n0.403224 0.596776 0.298606 Fe\n0.225176 0.564093 0.880034 Fe\n0.963956 0.642816 0.174418 Fe\n0.357184 0.036044 0.825582 Fe\n0.725176 0.935907 0.380034 Fe\n0.064093 0.274824 0.619966 Fe\n0.815813 0.184187 0.254592 Fe\n0.274824 0.064093 0.380034 Fe\n0.403224 0.596776 0.701394 Fe\n0.225176 0.564093 0.119966 Fe\n0.903224 0.903224 0.798606 Fe\n0.463956 0.857184 0.325582 Fe\n0.935907 0.725176 0.619966 Fe\n0.142816 0.536044 0.325582 Fe\n0.357184 0.036044 0.174418 Fe\n0.725176 0.935907 0.619966 Fe\n0.564093 0.225176 0.880034 Fe\n0.903224 0.903224 0.201394 Fe\n0.184187 0.815813 0.254592 Fe\n0.536044 0.142816 0.325582 Fe\n0.036044 0.357184 0.174418 Fe\n0.274824 0.064093 0.619966 Fe\n0.596776 0.403224 0.701394 Fe\n0.500000 0.000000 0.000000 Fe\n0.064093 0.274824 0.380034 Fe\n0.315813 0.315813 0.245408 Fe\n0.000000 0.000000 0.391602 Fe\n0.184187 0.815813 0.745408 Fe\n0.500000 0.500000 0.891602 Fe\n0.435907 0.774824 0.119966 Fe\n0.096776 0.096776 0.201394 Fe\n0.463956 0.857184 0.674418 Fe\n0.815813 0.184187 0.745408 Fe\n0.963956 0.642816 0.825582 Fe\n0.315813 0.315813 0.754592 Fe\n0.857184 0.463956 0.325582 Fe\n0.774824 0.435907 0.119966 Fe\n0.500000 0.000000 0.500000 Fe\n0.036044 0.357184 0.825582 Fe\n0.596776 0.403224 0.298606 Fe\n0.435907 0.774824 0.880034 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.108398 Fe\n0.000000 0.500000 0.500000 Fe\n0.128045 0.128045 0.500000 C\n0.871955 0.871955 0.500000 C\n0.371955 0.628045 0.000000 C\n0.628045 0.371955 0.000000 C\n",
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"volume": 875.7707813603704,
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"formula_full": "Lu8 Fe56 C4",
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"energy": -553.4783054,
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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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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 10
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{
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"structure_string": "Ti6 Zn2 N2\n1.0\n1.540034 -5.357405 0.000000\n1.540034 5.357405 0.000000\n0.000000 0.000000 8.344637\nTi Zn N\n6 2 2\ndirect\n0.624437 0.375563 0.541888 Ti\n0.375563 0.624437 0.041888 Ti\n0.375563 0.624437 0.458112 Ti\n0.624437 0.375563 0.958112 Ti\n0.962115 0.037885 0.750000 Ti\n0.037885 0.962115 0.250000 Ti\n0.254401 0.745599 0.750000 Zn\n0.745599 0.254401 0.250000 Zn\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
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{
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"formula_full": "Ca10 Sn6",
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"elements": [
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"density": 14.475670108445362,
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{
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"created_at": "2022-09-04T14:39:47.265428Z",
"structure_string": "Mn2 Fe8 B4 P2\n1.0\n5.499138 0.000000 0.000000\n0.000000 5.499138 0.000000\n-2.749569 -2.749569 5.107251\nMn Fe B P\n2 8 4 2\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.030173 0.530173 0.721681 Fe\n0.691507 0.191507 0.721681 Fe\n0.191507 0.030173 0.721681 Fe\n0.530173 0.691507 0.721681 Fe\n0.969827 0.469827 0.278319 Fe\n0.308493 0.808493 0.278319 Fe\n0.808493 0.969827 0.278319 Fe\n0.469827 0.308493 0.278319 Fe\n0.381564 0.881564 0.000000 B\n0.618436 0.118436 0.000000 B\n0.118436 0.381564 0.000000 B\n0.881564 0.618436 0.000000 B\n0.250000 0.250000 0.500000 P\n0.750000 0.750000 0.500000 P\n",
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"formula_full": "Mn2 Fe8 B4 P2",
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}