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{
"id": "mp-505562",
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{
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"structure_string": "Sr3 Ca5 Ti3 Mn5 O24\n1.0\n7.699414 0.000000 0.000000\n0.000734 -7.731932 0.000000\n0.000950 -0.000488 -7.734299\nSr Ca Ti Mn O\n3 5 3 5 24\ndirect\n0.245572 0.751619 0.248377 Sr\n0.754477 0.751607 0.248510 Sr\n0.754993 0.751515 0.751422 Sr\n0.241890 0.247746 0.247725 Ca\n0.757943 0.247720 0.247688 Ca\n0.242697 0.752366 0.752237 Ca\n0.242088 0.247460 0.752437 Ca\n0.757778 0.247692 0.752387 Ca\n0.498571 0.495571 0.999156 Ti\n0.498549 0.002566 0.501516 Ti\n0.498503 0.497417 0.500887 Ti\n0.000519 0.001624 0.999436 Mn\n0.499104 0.001251 0.999588 Mn\n0.000266 0.497779 0.999294 Mn\n0.000261 0.002062 0.500795 Mn\n0.000259 0.497883 0.500757 Mn\n0.000504 0.007826 0.249872 O\n0.499207 0.005377 0.246706 O\n0.000227 0.492244 0.249683 O\n0.499241 0.495594 0.249683 O\n0.003690 0.004786 0.750026 O\n0.497926 0.003870 0.753231 O\n0.004034 0.495353 0.750311 O\n0.498411 0.496548 0.750251 O\n0.003827 0.750239 0.996278 O\n0.497691 0.753391 0.997579 O\n0.000552 0.250030 0.999408 O\n0.499160 0.246727 0.999126 O\n0.004121 0.750346 0.503701 O\n0.498187 0.750427 0.501887 O\n0.000258 0.249704 0.500512 O\n0.499180 0.249811 0.500889 O\n0.250050 0.004640 0.996320 O\n0.750093 0.007857 0.999524 O\n0.246666 0.496298 0.997836 O\n0.753380 0.494813 0.999251 O\n0.246652 0.003772 0.502099 O\n0.753364 0.005314 0.500742 O\n0.246681 0.496289 0.502093 O\n0.753429 0.494869 0.500783 O\n",
"nsites": 40,
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"density": 4.564085766720545,
"density_atomic": 0.08687470354459557,
"volume": 460.4332258753173,
"volume_molar": 6.931984242005088,
"formula_full": "Sr3 Ca5 Ti3 Mn5 O24",
"formula_reduced": "Sr3Ca5Ti3Mn5O24",
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"spacegroup": 1
},
{
"id": "mp-763347",
"created_at": "2022-09-04T14:39:58.169672Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n-0.020485 -4.029920 4.058831\n6.811873 2.016135 -0.033779\n-0.019148 4.029931 4.058808\nLi V O F\n8 4 8 4\ndirect\n0.507020 0.023899 0.994742 Li\n0.006674 0.023914 0.495044 Li\n0.826659 0.309422 0.171623 Li\n0.326314 0.309436 0.671923 Li\n0.172281 0.689849 0.827576 Li\n0.672512 0.689935 0.327529 Li\n0.661053 0.643487 0.839089 Li\n0.160822 0.643400 0.339135 Li\n0.003115 0.004110 0.001063 V\n0.830219 0.329222 0.665607 V\n0.502410 0.003785 0.500599 V\n0.330921 0.329547 0.166069 V\n0.248335 0.989430 0.753664 O\n0.748372 0.989557 0.253618 O\n0.584998 0.343904 0.913002 O\n0.084961 0.343776 0.413049 O\n0.756423 0.018473 0.747160 O\n0.256424 0.018847 0.246939 O\n0.076910 0.314859 0.919508 O\n0.576910 0.314485 0.419729 O\n0.922944 0.690522 0.077759 F\n0.422429 0.690402 0.577343 F\n0.910389 0.642811 0.588907 F\n0.410905 0.642932 0.089324 F\n",
"nsites": 24,
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"elements": [
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"formula_full": "Li8 V4 O8 F4",
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"spacegroup": 63
},
{
"id": "mp-21001",
"created_at": "2022-09-04T14:39:58.256526Z",
"structure_string": "Y1 Ge2 Ru2\n1.0\n-2.135925 2.135925 4.956450\n2.135925 -2.135925 4.956450\n2.135925 2.135925 -4.956450\nY Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.630207 0.630207 0.000000 Ge\n0.369793 0.369793 0.000000 Ge\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
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"density": 8.010457528611411,
"density_atomic": 0.05527990469275473,
"volume": 90.44878112200011,
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"formula_full": "Y1 Ge2 Ru2",
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"formula_anonymous": "AB2C2",
"energy": -37.53001473,
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"updated_at": "2021-11-28T01:34:41.650000Z",
"spacegroup": 139
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{
"id": "mp-1035536",
"created_at": "2022-09-04T14:39:58.665079Z",
"structure_string": "Li1 Mg14 Si1 O16\n1.0\n8.511026 0.000000 0.000000\n0.000000 8.494664 -0.000000\n0.000000 0.000000 4.255246\nLi Mg Si O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 Li\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.241428 0.500000 Mg\n-0.000000 0.758572 0.500000 Mg\n0.500000 0.247682 0.500000 Mg\n0.500000 0.752318 0.500000 Mg\n0.244438 -0.000000 0.500000 Mg\n0.250845 0.500000 0.500000 Mg\n0.755562 -0.000000 0.500000 Mg\n0.749155 0.500000 0.500000 Mg\n0.249333 0.243950 0.000000 Mg\n0.249333 0.756050 0.000000 Mg\n0.750667 0.243950 -0.000000 Mg\n0.750667 0.756050 -0.000000 Mg\n-0.000000 0.500000 -0.000000 Si\n0.255142 -0.000000 -0.000000 O\n0.241891 0.500000 -0.000000 O\n0.744858 -0.000000 -0.000000 O\n0.758109 0.500000 -0.000000 O\n0.248917 0.251667 0.500000 O\n0.248917 0.748333 0.500000 O\n0.751083 0.251667 0.500000 O\n0.751083 0.748333 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.273853 0.000000 O\n-0.000000 0.726147 -0.000000 O\n0.500000 0.253718 -0.000000 O\n0.500000 0.746282 0.000000 O\n",
"nsites": 32,
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"elements": [
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],
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"volume": 307.64707811651493,
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"formula_full": "Li1 Mg14 Si1 O16",
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"updated_at": "2021-11-28T01:34:54.777000Z",
"spacegroup": 47
},
{
"id": "mp-567130",
"created_at": "2022-09-04T14:40:00.080281Z",
"structure_string": "Nd1 Si2 Ir2\n1.0\n-2.060347 2.060347 5.096155\n2.060347 -2.060347 5.096155\n2.060347 2.060347 -5.096155\nNd Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.375742 0.375742 0.000000 Si\n0.624258 0.624258 0.000000 Si\n0.750000 0.250000 0.500000 Ir\n0.250000 0.750000 0.500000 Ir\n",
"nsites": 5,
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"elements": [
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"density": 11.222975238962036,
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"volume": 86.53331855462852,
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"formula_full": "Nd1 Si2 Ir2",
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"energy": -38.46912635,
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"updated_at": "2021-11-28T01:34:43.785000Z",
"spacegroup": 139
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{
"id": "mp-18863",
"created_at": "2022-09-04T14:40:00.205044Z",
"structure_string": "Pr2 Cr2 O8\n1.0\n-3.740538 3.740538 3.241222\n3.740538 -3.740538 3.241222\n3.740538 3.740538 -3.241222\nPr Cr O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.500000 Pr\n0.750000 0.250000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.332551 0.512081 0.179530 O\n0.403020 0.082551 0.320470 O\n0.762081 0.082551 0.679530 O\n0.332551 0.153020 0.820470 O\n0.846980 0.667449 0.179530 O\n0.917449 0.237919 0.320470 O\n0.917449 0.596980 0.679530 O\n0.487919 0.667449 0.820470 O\n",
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"volume": 181.39984496229417,
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"formula_full": "Pr2 Cr2 O8",
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{
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"created_at": "2022-09-04T14:40:11.659295Z",
"structure_string": "Tb2 Al3 Si2\n1.0\n2.026877 5.131069 0.000000\n-2.026877 5.131069 0.000000\n0.000000 1.287680 6.521000\nTb Al Si\n2 3 2\ndirect\n0.619870 0.619870 0.677434 Tb\n0.380130 0.380130 0.322566 Tb\n0.305591 0.305591 0.866365 Al\n0.000000 0.000000 0.000000 Al\n0.694409 0.694409 0.133635 Al\n0.092680 0.092680 0.359393 Si\n0.907320 0.907320 0.640607 Si\n",
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"elements": [
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"volume": 135.63739656081253,
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"formula_full": "Tb2 Al3 Si2",
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{
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"structure_string": "H4 Os6 C16 S4 O16\n1.0\n6.367729 6.141963 0.000000\n-6.367729 6.141963 0.000000\n0.000000 4.958316 10.583654\nH Os C S O\n4 6 16 4 16\ndirect\n0.055024 0.704576 0.205859 H\n0.295424 0.944976 0.294141 H\n0.944976 0.295424 0.794141 H\n0.704576 0.055024 0.705859 H\n0.166747 0.833253 0.250000 Os\n0.833253 0.166747 0.750000 Os\n0.207434 0.541283 0.198567 Os\n0.458717 0.792566 0.301433 Os\n0.792566 0.458717 0.801433 Os\n0.541283 0.207434 0.698567 Os\n0.981824 0.853809 0.372524 C\n0.146191 0.018176 0.127476 C\n0.018176 0.146191 0.627476 C\n0.853809 0.981824 0.872524 C\n0.027275 0.376351 0.285711 C\n0.623649 0.972725 0.214289 C\n0.972725 0.623649 0.714289 C\n0.376351 0.027275 0.785711 C\n0.349887 0.388347 0.192426 C\n0.611653 0.650113 0.307574 C\n0.650113 0.611653 0.807574 C\n0.388347 0.349887 0.692426 C\n0.188912 0.551602 0.036718 C\n0.448398 0.811088 0.463282 C\n0.811088 0.448398 0.963282 C\n0.551602 0.188912 0.536718 C\n0.223511 0.590360 0.389760 S\n0.409640 0.776489 0.110240 S\n0.776489 0.409640 0.610240 S\n0.590360 0.223511 0.889760 S\n0.865333 0.866135 0.446999 O\n0.133865 0.134667 0.053001 O\n0.134667 0.133865 0.553001 O\n0.866135 0.865333 0.946999 O\n0.924573 0.271200 0.336622 O\n0.728800 0.075427 0.163378 O\n0.075427 0.728800 0.663378 O\n0.271200 0.924573 0.836622 O\n0.440377 0.296601 0.188374 O\n0.703399 0.559623 0.311626 O\n0.559623 0.703399 0.811626 O\n0.296601 0.440377 0.688374 O\n0.181155 0.556445 0.938440 O\n0.443555 0.818845 0.561560 O\n0.818845 0.443555 0.061560 O\n0.556445 0.181155 0.438440 O\n",
"nsites": 46,
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"formula_full": "H4 Os6 C16 S4 O16",
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{
"id": "mp-574423",
"created_at": "2022-09-04T14:39:58.064338Z",
"structure_string": "Ce4 Ni20 Sn4\n1.0\n2.440389 -4.226877 0.000000\n2.440389 4.226877 0.000000\n0.000000 0.000000 19.670201\nCe Ni Sn\n4 20 4\ndirect\n0.666667 0.333333 0.750000 Ce\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.250000 Ce\n0.000000 0.000000 0.500000 Ce\n0.833944 0.667888 0.145698 Ni\n0.833944 0.166056 0.354302 Ni\n0.332112 0.166056 0.354302 Ni\n0.333333 0.666667 0.542303 Ni\n0.166056 0.833944 0.645698 Ni\n0.166056 0.332112 0.645698 Ni\n0.833944 0.667888 0.354302 Ni\n0.833944 0.166056 0.145698 Ni\n0.667888 0.833944 0.645698 Ni\n0.166056 0.833944 0.854302 Ni\n0.666667 0.333333 0.457697 Ni\n0.667888 0.833944 0.854302 Ni\n0.166056 0.332112 0.854302 Ni\n0.332112 0.166056 0.145698 Ni\n0.666667 0.333333 0.042303 Ni\n0.333333 0.666667 0.957697 Ni\n0.666667 0.333333 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.333333 0.666667 0.750000 Ni\n0.000000 0.000000 0.250000 Ni\n0.666667 0.333333 0.587796 Sn\n0.333333 0.666667 0.087796 Sn\n0.333333 0.666667 0.412204 Sn\n0.666667 0.333333 0.912204 Sn\n",
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"formula_full": "Ce4 Ni20 Sn4",
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{
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{
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"formula_full": "Cu12 Sn21 S48",
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}
]
}