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{
"id": "mp-756747",
"created_at": "2022-09-04T14:40:07.366254Z",
"structure_string": "Li6 Mn6 O12\n1.0\n5.251358 0.000000 0.000000\n-0.073295 5.869169 0.000000\n-0.439601 -0.134997 7.301377\nLi Mn O\n6 6 12\ndirect\n0.906425 0.125894 0.678739 Li\n0.093575 0.874106 0.321261 Li\n0.405381 0.370107 0.673248 Li\n0.737208 0.880436 0.008105 Li\n0.594619 0.629893 0.326752 Li\n0.262792 0.119564 0.991895 Li\n0.911049 0.623181 0.664795 Mn\n0.088951 0.376819 0.335205 Mn\n0.415858 0.884369 0.667235 Mn\n0.746386 0.365726 0.994919 Mn\n0.584142 0.115631 0.332765 Mn\n0.253614 0.634274 0.005081 Mn\n0.780688 0.371368 0.489715 O\n0.731480 0.860559 0.520600 O\n0.219312 0.628632 0.510285 O\n0.268520 0.139441 0.479400 O\n0.887366 0.137404 0.173278 O\n0.919270 0.599418 0.166958 O\n0.389737 0.386776 0.169429 O\n0.413108 0.869034 0.163535 O\n0.080730 0.400582 0.833042 O\n0.112634 0.862596 0.826722 O\n0.586892 0.130966 0.836465 O\n0.610263 0.613224 0.830571 O\n",
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"formula_full": "Li6 Mn6 O12",
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{
"id": "mp-1185398",
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"structure_string": "Li1 Pm2 Pb1\n1.0\n0.000000 3.824481 3.824481\n3.824481 0.000000 3.824481\n3.824481 3.824481 0.000000\nLi Pm Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Pb\n",
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"volume": 111.87872766530535,
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"formula_full": "Li1 Pm2 Pb1",
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"updated_at": "2021-11-28T01:34:52.701000Z",
"spacegroup": 225
},
{
"id": "mp-1233105",
"created_at": "2022-09-04T14:40:07.371618Z",
"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",
"nsites": 34,
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"Mg",
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],
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"density_atomic": 0.05842465023318499,
"volume": 581.9461454077841,
"volume_molar": 10.307534124662071,
"formula_full": "Ba6 Mg1 P6 O21",
"formula_reduced": "Ba6Mg(P2O7)3",
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"energy": -252.72932526,
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"spacegroup": 38
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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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"elements": [
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"La",
"Mn",
"Ru",
"O"
],
"chemical_system": "Ca-La-Mn-O-Ru",
"density": 5.880638738455507,
"density_atomic": 0.0805284442381178,
"volume": 745.0783455170646,
"volume_molar": 7.47827778988613,
"formula_full": "Ca5 La7 Mn7 Ru5 O36",
"formula_reduced": "Ca5La7Mn7Ru5O36",
"formula_anonymous": "A5B5C7D7E36",
"energy": -493.07989157,
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"updated_at": "2021-11-28T01:34:52.714000Z",
"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",
"nsites": 4,
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"elements": [
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"Ag",
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],
"chemical_system": "Ag-La-Sn",
"density": 8.184924770475067,
"density_atomic": 0.041652539870473425,
"volume": 96.03255917739395,
"volume_molar": 14.458039722732405,
"formula_full": "La1 Ag2 Sn1",
"formula_reduced": "LaAg2Sn",
"formula_anonymous": "ABC2",
"energy": -16.29394247,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:53.737000Z",
"spacegroup": 225
},
{
"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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],
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"density": 6.804270033817057,
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"volume": 319.403481199124,
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"formula_full": "Ti10 Co2 Sn6",
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"formula_anonymous": "AB3C5",
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{
"id": "mp-684690",
"created_at": "2022-09-04T14:40:08.093020Z",
"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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"volume": 244.72536065728224,
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"formula_full": "Sc4 Se6",
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{
"id": "mp-780578",
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"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",
"nsites": 34,
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"elements": [
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"chemical_system": "Li-Mn-O-Si",
"density": 2.6492094489002884,
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"volume": 389.8142861969453,
"volume_molar": 6.904460299226264,
"formula_full": "Li8 Mn2 Si6 O18",
"formula_reduced": "Li4Mn(SiO3)3",
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"energy": -249.71485028,
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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",
"nsites": 37,
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],
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"formula_full": "Mg1 Cd4 Cu4 As4 H4 O20",
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"energy": -206.33615653,
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},
{
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"volume": 144.90568470477564,
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"formula_full": "Tb2 Cr1 Ge4",
"formula_reduced": "Tb2CrGe4",
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"updated_at": "2021-11-28T01:34:53.304000Z",
"spacegroup": 38
},
{
"id": "mp-996942",
"created_at": "2022-09-04T14:40:07.437450Z",
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"density_atomic": 0.027928363764623716,
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"formula_full": "Ba6 In2 N1 F1",
"formula_reduced": "Ba6In2NF",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:47.991000Z",
"spacegroup": 225
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{
"id": "mp-1215533",
"created_at": "2022-09-04T14:40:07.475321Z",
"structure_string": "Zn1 Si1 Ni2\n1.0\n2.736940 0.000000 0.000000\n0.000000 2.736940 0.000000\n0.000000 0.000000 6.216388\nZn Si Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.785697 Ni\n0.000000 0.000000 0.214303 Ni\n",
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"density_atomic": 0.08589963616444568,
"volume": 46.56597138947628,
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"formula_full": "Zn1 Si1 Ni2",
"formula_reduced": "ZnSiNi2",
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"energy": -19.77569633,
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"updated_at": "2021-11-28T01:34:46.958000Z",
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}
]
}