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{
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"results": [
{
"id": "mp-1233105",
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"structure_string": "Ba6 Mg1 P6 O21\n1.0\n0.000000 0.000000 -7.255225\n-5.075570 -8.337534 0.000000\n-4.682848 8.110857 0.000000\nBa Mg P O\n6 1 6 21\ndirect\n0.500000 0.388030 0.382678 Ba\n0.500000 0.999953 0.582007 Ba\n0.500000 0.611966 0.994634 Ba\n0.000000 0.313942 0.036131 Ba\n0.000000 0.686069 0.722223 Ba\n0.000000 0.000001 0.295022 Ba\n0.000000 0.999990 0.672424 Mg\n0.218487 0.660618 0.322602 P\n0.781513 0.660618 0.322602 P\n0.218500 0.339427 0.661959 P\n0.781500 0.339427 0.661959 P\n0.285839 0.999980 0.986612 P\n0.714161 0.999980 0.986612 P\n0.295976 0.504605 0.189681 O\n0.238262 0.674071 0.491089 O\n0.290472 0.800248 0.306476 O\n0.704024 0.504605 0.189681 O\n0.761738 0.674071 0.491089 O\n0.709528 0.800248 0.306476 O\n0.238290 0.326082 0.817052 O\n0.290483 0.199742 0.506256 O\n0.295989 0.495401 0.684953 O\n0.761710 0.326082 0.817052 O\n0.709517 0.199742 0.506256 O\n0.704011 0.495401 0.684953 O\n0.245690 0.850349 0.996325 O\n0.245675 0.149573 0.145984 O\n0.190760 0.000016 0.839160 O\n0.754310 0.850349 0.996325 O\n0.754325 0.149573 0.145984 O\n0.809240 0.000016 0.839160 O\n0.000000 0.355741 0.623772 O\n0.000000 0.644287 0.268095 O\n0.500000 0.999999 0.936888 O\n",
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{
"id": "mp-743863",
"created_at": "2022-09-04T14:40:07.386151Z",
"structure_string": "Ca5 La7 Mn7 Ru5 O36\n1.0\n5.560800 -0.008048 -0.013144\n-0.007993 5.653855 0.007999\n0.014418 0.037836 23.698521\nCa La Mn Ru O\n5 7 7 5 36\ndirect\n0.010402 0.050102 0.085753 Ca\n0.483822 0.556609 0.085603 Ca\n0.516563 0.444091 0.249034 Ca\n0.987683 0.949685 0.249521 Ca\n0.992025 0.957739 0.579223 Ca\n0.008346 0.038983 0.417535 La\n0.005639 0.036651 0.750414 La\n0.488728 0.542010 0.415620 La\n0.487587 0.541826 0.751653 La\n0.513408 0.456161 0.579687 La\n0.511872 0.459045 0.918265 La\n0.991944 0.961419 0.917732 La\n0.998667 0.499433 0.834178 Mn\n0.501070 0.999203 0.500282 Mn\n0.498668 0.000390 0.833971 Mn\n0.496919 0.000800 0.004347 Mn\n0.501429 0.999144 0.330014 Mn\n0.499966 0.000175 0.664281 Mn\n0.001188 0.501009 0.500328 Mn\n0.999943 0.502265 0.004678 Ru\n0.000990 0.500433 0.167033 Ru\n0.999562 0.499508 0.664429 Ru\n0.501638 0.999630 0.167306 Ru\n0.000541 0.497902 0.329315 Ru\n0.095703 0.526719 0.248837 O\n0.091586 0.536016 0.585785 O\n0.089180 0.523385 0.921752 O\n0.205806 0.792826 0.149707 O\n0.221959 0.782390 0.484078 O\n0.218018 0.783370 0.819124 O\n0.200479 0.781871 0.348860 O\n0.187672 0.797524 0.017592 O\n0.204939 0.780070 0.684881 O\n0.293843 0.311037 0.016256 O\n0.281355 0.295304 0.349010 O\n0.286404 0.297462 0.682552 O\n0.295796 0.291646 0.149252 O\n0.284502 0.287799 0.485567 O\n0.277216 0.282559 0.819501 O\n0.412161 0.023530 0.583321 O\n0.401363 0.032872 0.248200 O\n0.421399 0.016474 0.918096 O\n0.600167 0.965615 0.086998 O\n0.576726 0.985724 0.414049 O\n0.578699 0.984063 0.748974 O\n0.703784 0.707356 0.184580 O\n0.718234 0.714017 0.512431 O\n0.718958 0.716106 0.847570 O\n0.707846 0.692751 0.316899 O\n0.709408 0.694149 0.652306 O\n0.718973 0.706425 0.983975 O\n0.806436 0.206360 0.316036 O\n0.809951 0.207215 0.649081 O\n0.797751 0.221229 0.984259 O\n0.795222 0.206155 0.183953 O\n0.779073 0.216569 0.848312 O\n0.785030 0.215481 0.514189 O\n0.900675 0.469734 0.084825 O\n0.914427 0.478777 0.412091 O\n0.910658 0.475202 0.746898 O\n",
"nsites": 60,
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],
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"formula_full": "Ca5 La7 Mn7 Ru5 O36",
"formula_reduced": "Ca5La7Mn7Ru5O36",
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"spacegroup": 1
},
{
"id": "mp-974463",
"created_at": "2022-09-04T14:40:07.387026Z",
"structure_string": "La1 Ag2 Sn1\n1.0\n0.000000 3.634652 3.634652\n3.634652 0.000000 3.634652\n3.634652 3.634652 0.000000\nLa Ag Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "La1 Ag2 Sn1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:53.737000Z",
"spacegroup": 225
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{
"id": "mp-548753",
"created_at": "2022-09-04T14:40:07.390722Z",
"structure_string": "V4 Co2 P4 O20\n1.0\n7.456424 0.000000 0.000000\n0.000000 7.361143 0.000000\n0.000000 3.682454 6.447120\nV Co P O\n4 2 4 20\ndirect\n0.775406 0.740501 0.462834 V\n0.724594 0.740501 0.962834 V\n0.275406 0.259499 0.037166 V\n0.224594 0.259499 0.537166 V\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.120401 0.748467 0.750128 P\n0.879599 0.251533 0.249872 P\n0.620401 0.251533 0.749872 P\n0.379599 0.748467 0.250128 P\n0.660809 0.769868 0.728698 O\n0.243805 0.558974 0.866486 O\n0.160809 0.230132 0.771302 O\n0.494491 0.727488 0.090255 O\n0.754428 0.056606 0.355339 O\n0.743805 0.441026 0.633514 O\n0.004779 0.219428 0.098288 O\n0.505509 0.272512 0.909745 O\n0.756195 0.441026 0.133514 O\n0.745572 0.056606 0.855339 O\n0.005509 0.727488 0.590255 O\n0.995221 0.780572 0.901712 O\n0.256195 0.558974 0.366486 O\n0.994491 0.272512 0.409745 O\n0.245572 0.943394 0.644661 O\n0.254428 0.943394 0.144661 O\n0.495221 0.219428 0.598288 O\n0.839191 0.769868 0.228698 O\n0.504779 0.780572 0.401712 O\n0.339191 0.230132 0.271302 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 3.592207761735228,
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"volume": 353.86825462187846,
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"formula_full": "V4 Co2 P4 O20",
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"energy": -245.31724182,
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},
{
"id": "mp-1208283",
"created_at": "2022-09-04T14:40:07.442467Z",
"structure_string": "Ti10 Co2 Sn6\n1.0\n4.118099 -7.132756 0.000000\n4.118099 7.132756 0.000000\n0.000000 0.000000 5.436952\nTi Co Sn\n10 2 6\ndirect\n0.247071 0.000000 0.750000 Ti\n0.752929 0.000000 0.250000 Ti\n0.000000 0.247071 0.750000 Ti\n0.000000 0.752929 0.250000 Ti\n0.752929 0.752929 0.750000 Ti\n0.247071 0.247071 0.250000 Ti\n0.333333 0.666667 0.500000 Ti\n0.666667 0.333333 0.500000 Ti\n0.666667 0.333333 0.000000 Ti\n0.333333 0.666667 0.000000 Ti\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.604895 0.000000 0.750000 Sn\n0.395105 0.000000 0.250000 Sn\n0.000000 0.604895 0.750000 Sn\n0.000000 0.395105 0.250000 Sn\n0.395105 0.395105 0.750000 Sn\n0.604895 0.604895 0.250000 Sn\n",
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"density": 6.804270033817057,
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"volume": 319.403481199124,
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"formula_full": "Ti10 Co2 Sn6",
"formula_reduced": "Ti5CoSn3",
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{
"id": "mp-684690",
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"structure_string": "Sc4 Se6\n1.0\n5.772417 3.385898 0.000000\n-5.772417 3.385898 0.000000\n0.000000 2.267843 6.260621\nSc Se\n4 6\ndirect\n0.911873 0.088127 0.750000 Sc\n0.088127 0.911873 0.250000 Sc\n0.747020 0.252980 0.250000 Sc\n0.252980 0.747020 0.750000 Sc\n0.672824 0.847444 0.502235 Se\n0.327176 0.152556 0.497765 Se\n0.000000 0.500000 0.500000 Se\n0.152556 0.327176 0.997765 Se\n0.847444 0.672824 0.002235 Se\n0.500000 0.000000 0.000000 Se\n",
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"formula_full": "Sc4 Se6",
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{
"id": "mp-780578",
"created_at": "2022-09-04T14:40:07.378875Z",
"structure_string": "Li8 Mn2 Si6 O18\n1.0\n5.122577 3.758534 0.000000\n-5.122577 3.758534 0.000000\n0.000000 0.287074 10.123269\nLi Mn Si O\n8 2 6 18\ndirect\n0.810244 0.619395 0.205562 Li\n0.462794 0.812276 0.791728 Li\n0.995147 0.004853 0.500000 Li\n0.543039 0.456961 0.500000 Li\n0.628750 0.371250 0.000000 Li\n0.997104 0.002896 0.000000 Li\n0.187724 0.537206 0.208272 Li\n0.380605 0.189756 0.794438 Li\n0.825911 0.171177 0.256097 Mn\n0.828823 0.174089 0.743903 Mn\n0.881528 0.659477 0.748187 Si\n0.476344 0.928421 0.499009 Si\n0.509110 0.868941 0.053550 Si\n0.131059 0.490890 0.946450 Si\n0.071579 0.523656 0.500991 Si\n0.340523 0.118472 0.251813 Si\n0.796761 0.858410 0.796902 O\n0.950420 0.687078 0.585556 O\n0.745079 0.881291 0.116323 O\n0.708691 0.964816 0.421863 O\n0.950023 0.494318 0.059467 O\n0.978673 0.516012 0.353067 O\n0.336037 0.881429 0.179452 O\n0.688598 0.428487 0.776226 O\n0.348581 0.651419 0.500000 O\n0.390355 0.609645 0.000000 O\n0.571513 0.311402 0.223774 O\n0.118571 0.663963 0.820548 O\n0.483988 0.021327 0.646934 O\n0.505682 0.049977 0.940533 O\n0.035184 0.291309 0.578137 O\n0.118709 0.254921 0.883677 O\n0.312922 0.049580 0.414444 O\n0.141590 0.203239 0.203098 O\n",
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"volume": 389.8142861969453,
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"formula_full": "Li8 Mn2 Si6 O18",
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{
"id": "mp-1234648",
"created_at": "2022-09-04T14:40:07.381359Z",
"structure_string": "Mg1 Cd4 Cu4 As4 H4 O20\n1.0\n0.000000 0.000000 6.016608\n7.721675 0.110216 0.000000\n0.119506 9.861272 0.000000\nMg Cd Cu As H O\n1 4 4 4 4 20\ndirect\n0.750000 0.302726 0.125311 Mg\n0.250000 0.599678 0.289704 Cd\n0.250000 0.048295 0.190728 Cd\n0.750000 0.393108 0.684444 Cd\n0.750000 0.880563 0.816302 Cd\n0.472453 0.500852 0.954961 Cu\n0.004961 0.007559 0.516658 Cu\n0.027547 0.500852 0.954961 Cu\n0.495039 0.007559 0.516658 Cu\n0.250000 0.626360 0.641501 As\n0.250000 0.110713 0.872579 As\n0.750000 0.392638 0.384764 As\n0.750000 0.853186 0.155247 As\n0.250000 0.741112 0.023296 H\n0.250000 0.244584 0.422791 H\n0.750000 0.245800 0.901218 H\n0.750000 0.764077 0.550233 H\n0.532734 0.378659 0.267734 O\n0.987216 0.831754 0.253611 O\n0.018276 0.594005 0.746738 O\n0.493022 0.118306 0.777996 O\n0.481724 0.594005 0.746738 O\n0.006978 0.118306 0.777996 O\n0.967266 0.378659 0.267734 O\n0.512784 0.831754 0.253611 O\n0.250000 0.488460 0.507481 O\n0.250000 0.931773 0.979561 O\n0.750000 0.566130 0.484690 O\n0.750000 0.061277 0.088458 O\n0.250000 0.839257 0.578205 O\n0.250000 0.272776 0.995707 O\n0.750000 0.211250 0.496890 O\n0.750000 0.720534 0.013083 O\n0.250000 0.616231 0.055459 O\n0.250000 0.117954 0.414109 O\n0.750000 0.369105 0.926930 O\n0.750000 0.882997 0.587341 O\n",
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{
"id": "mp-1217711",
"created_at": "2022-09-04T14:40:07.430387Z",
"structure_string": "Tb2 Cr1 Ge4\n1.0\n0.000000 0.000000 4.307951\n4.341482 0.000000 0.000000\n2.170741 7.747769 0.000000\nTb Cr Ge\n2 1 4\ndirect\n0.250000 0.599036 0.801929 Tb\n0.750000 0.396818 0.206363 Tb\n0.250000 0.793316 0.413368 Cr\n0.250000 0.947176 0.105648 Ge\n0.750000 0.057099 0.885802 Ge\n0.250000 0.243608 0.512783 Ge\n0.750000 0.747947 0.504107 Ge\n",
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{
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"structure_string": "Zr4 Mn8 Ag16 Mo24 O96\n1.0\n5.488457 0.000000 0.000000\n0.000000 19.317855 0.000000\n0.000000 0.000000 21.818844\nZr Mn Ag Mo O\n4 8 16 24 96\ndirect\n0.649417 0.000275 0.632124 Zr\n0.850583 0.999725 0.132124 Zr\n0.350583 0.500275 0.867876 Zr\n0.149417 0.499725 0.367876 Zr\n0.483590 0.962466 0.882901 Mn\n0.521738 0.266944 0.220034 Mn\n0.478262 0.766944 0.279966 Mn\n0.016410 0.037534 0.382901 Mn\n0.021738 0.233056 0.779966 Mn\n0.983590 0.537534 0.117099 Mn\n0.978262 0.733056 0.720034 Mn\n0.516410 0.462466 0.617099 Mn\n0.487453 0.787324 0.810492 Ag\n0.006890 0.220943 0.458860 Ag\n0.010128 0.223474 0.957127 Ag\n0.498474 0.921072 0.383905 Ag\n0.501526 0.421072 0.116095 Ag\n0.989872 0.723474 0.542873 Ag\n0.510128 0.276526 0.042873 Ag\n0.993110 0.720943 0.041140 Ag\n0.012547 0.212676 0.310492 Ag\n0.998474 0.578928 0.616095 Ag\n0.001526 0.078928 0.883905 Ag\n0.987453 0.712676 0.189508 Ag\n0.506890 0.279057 0.541140 Ag\n0.493110 0.779057 0.958860 Ag\n0.489872 0.776526 0.457127 Ag\n0.512547 0.287324 0.689508 Ag\n0.003637 0.175337 0.625311 Mo\n0.466054 0.813130 0.635178 Mo\n0.503637 0.324663 0.374689 Mo\n0.502383 0.092499 0.999850 Mo\n0.988372 0.396570 0.229401 Mo\n0.457681 0.586514 0.223576 Mo\n0.997617 0.907501 0.499850 Mo\n0.957681 0.913486 0.776424 Mo\n0.497617 0.592499 0.500150 Mo\n0.011628 0.896570 0.270599 Mo\n0.042319 0.413486 0.723576 Mo\n0.511628 0.603430 0.729401 Mo\n0.491638 0.086439 0.484488 Mo\n0.991638 0.413561 0.515512 Mo\n0.496363 0.824663 0.125311 Mo\n0.966054 0.686870 0.364822 Mo\n0.508362 0.586439 0.015512 Mo\n0.488372 0.103430 0.770599 Mo\n0.533946 0.313130 0.864822 Mo\n0.002383 0.407501 0.000150 Mo\n0.542319 0.086514 0.276424 Mo\n0.008362 0.913561 0.984488 Mo\n0.033946 0.186870 0.135178 Mo\n0.996363 0.675337 0.874689 Mo\n0.240851 0.368848 0.043711 O\n0.304808 0.159770 0.025019 O\n0.048958 0.957103 0.059573 O\n0.951042 0.457103 0.440427 O\n0.831562 0.466253 0.681740 O\n0.121989 0.454093 0.933383 O\n0.740851 0.131152 0.956289 O\n0.942674 0.591426 0.364751 O\n0.892016 0.333086 0.740174 O\n0.668438 0.533747 0.181740 O\n0.695066 0.317349 0.439994 O\n0.442674 0.908574 0.635249 O\n0.867929 0.952333 0.325595 O\n0.684766 0.031294 0.439522 O\n0.621989 0.045907 0.066617 O\n0.195192 0.840230 0.525019 O\n0.168438 0.966253 0.818260 O\n0.939595 0.447040 0.299323 O\n0.853736 0.207980 0.201453 O\n0.367929 0.547667 0.674405 O\n0.439595 0.052960 0.700677 O\n0.632071 0.047667 0.825595 O\n0.139139 0.717867 0.427520 O\n0.451042 0.042897 0.559573 O\n0.132071 0.452333 0.174405 O\n0.548958 0.542897 0.940427 O\n0.639139 0.782133 0.572480 O\n0.304934 0.817349 0.060006 O\n0.184766 0.468706 0.560478 O\n0.783184 0.638049 0.692836 O\n0.330779 0.037526 0.947858 O\n0.337977 0.663512 0.006096 O\n0.695668 0.894322 0.824188 O\n0.195066 0.182651 0.560006 O\n0.216816 0.138049 0.807164 O\n0.779167 0.606539 0.059821 O\n0.557326 0.408574 0.864751 O\n0.720833 0.393461 0.559821 O\n0.317739 0.234428 0.141711 O\n0.353736 0.292020 0.798547 O\n0.820669 0.701590 0.807961 O\n0.259149 0.631152 0.543711 O\n0.220833 0.106539 0.440179 O\n0.679331 0.298410 0.307961 O\n0.804808 0.340230 0.974981 O\n0.878011 0.954093 0.566617 O\n0.882385 0.087246 0.632383 O\n0.646264 0.792020 0.701453 O\n0.057326 0.091426 0.135249 O\n0.738369 0.763628 0.117277 O\n0.662023 0.163512 0.493904 O\n0.861173 0.956770 0.706479 O\n0.804934 0.682651 0.939994 O\n0.138827 0.456770 0.793521 O\n0.695192 0.659770 0.474981 O\n0.560405 0.552960 0.799323 O\n0.300431 0.671143 0.745603 O\n0.860861 0.217867 0.072480 O\n0.830779 0.462474 0.052142 O\n0.800431 0.828857 0.254397 O\n0.107984 0.833086 0.759826 O\n0.182261 0.765572 0.641711 O\n0.331562 0.033747 0.318260 O\n0.060405 0.947040 0.200677 O\n0.638827 0.043230 0.206479 O\n0.195668 0.605678 0.175812 O\n0.304332 0.394322 0.675812 O\n0.761631 0.236372 0.617277 O\n0.682261 0.734428 0.358289 O\n0.378011 0.545907 0.433383 O\n0.261631 0.263628 0.382723 O\n0.283184 0.861951 0.307164 O\n0.146264 0.707980 0.298547 O\n0.169221 0.962474 0.447858 O\n0.817739 0.265572 0.858289 O\n0.320669 0.798410 0.192039 O\n0.759149 0.868848 0.456289 O\n0.162023 0.336488 0.506096 O\n0.238369 0.736372 0.882723 O\n0.279167 0.893461 0.940179 O\n0.361173 0.543230 0.293521 O\n0.360861 0.282133 0.927520 O\n0.179331 0.201590 0.692039 O\n0.837977 0.836488 0.993904 O\n0.392016 0.166914 0.259826 O\n0.669221 0.537526 0.552142 O\n0.199569 0.328857 0.245603 O\n0.617615 0.912754 0.132383 O\n0.315234 0.531294 0.060478 O\n0.607984 0.666914 0.240174 O\n0.815234 0.968706 0.939522 O\n0.716816 0.361951 0.192836 O\n0.382385 0.412754 0.367617 O\n0.117615 0.587246 0.867617 O\n0.804332 0.105678 0.324188 O\n0.699569 0.171143 0.754397 O\n",
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"formula_reduced": "ZrMn2Ag4(MoO4)6",
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{
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"structure_string": "Ba6 In2 N1 F1\n1.0\n0.000000 5.636050 5.636050\n5.636050 0.000000 5.636050\n5.636050 5.636050 0.000000\nBa In N F\n6 2 1 1\ndirect\n0.241696 0.758304 0.758304 Ba\n0.241696 0.758304 0.241696 Ba\n0.758304 0.241696 0.758304 Ba\n0.758304 0.758304 0.241696 Ba\n0.241696 0.241696 0.758304 Ba\n0.758304 0.241696 0.241696 Ba\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
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],
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"formula_full": "Ba6 In2 N1 F1",
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{
"id": "mp-14793",
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"structure_string": "Mg4 Si2 Pt2\n1.0\n2.156381 -3.734961 0.000000\n2.156381 3.734961 0.000000\n0.000000 0.000000 8.550268\nMg Si Pt\n4 2 2\ndirect\n0.333333 0.666667 0.584200 Mg\n0.666667 0.333333 0.084200 Mg\n0.666667 0.333333 0.415800 Mg\n0.333333 0.666667 0.915800 Mg\n0.000000 0.000000 0.750000 Si\n0.000000 0.000000 0.250000 Si\n0.666667 0.333333 0.750000 Pt\n0.333333 0.666667 0.250000 Pt\n",
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]
}