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{
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{
"id": "mp-743861",
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"structure_string": "Ca6 La2 Mn7 Cr1 O24\n1.0\n7.652624 0.000000 0.000000\n0.016713 7.690020 0.000000\n0.021182 0.030144 7.698392\nCa La Mn Cr O\n6 2 7 1 24\ndirect\n0.248832 0.737165 0.227504 Ca\n0.750929 0.273408 0.264262 Ca\n0.249071 0.726592 0.735738 Ca\n0.751168 0.262835 0.772496 Ca\n0.250030 0.239267 0.730469 Ca\n0.749970 0.760733 0.269531 Ca\n0.750772 0.765075 0.759410 La\n0.249228 0.234925 0.240590 La\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.249862 0.538041 0.462771 O\n0.539139 0.527870 0.249809 O\n0.960910 0.530514 0.250603 O\n0.457666 0.750253 0.965384 O\n0.039793 0.745261 0.963713 O\n0.250618 0.470904 0.041510 O\n0.749382 0.529096 0.958490 O\n0.960207 0.254739 0.036287 O\n0.542334 0.249747 0.034616 O\n0.460861 0.472130 0.750191 O\n0.039090 0.469486 0.749397 O\n0.255425 0.051958 0.968443 O\n0.750138 0.461959 0.537229 O\n0.952449 0.029862 0.744456 O\n0.547255 0.028913 0.749520 O\n0.464581 0.249739 0.472889 O\n0.035256 0.250434 0.471337 O\n0.250576 0.975540 0.552014 O\n0.749424 0.024460 0.447986 O\n0.535419 0.750261 0.527111 O\n0.964744 0.749566 0.528663 O\n0.047551 0.970138 0.255544 O\n0.452745 0.971087 0.250480 O\n0.744575 0.948042 0.031557 O\n",
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{
"id": "mp-778739",
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"structure_string": "Li2 Cu10 P4 O16\n1.0\n5.614063 0.000000 0.000000\n0.116247 6.228471 0.000000\n0.042611 0.047749 10.364946\nLi Cu P O\n2 10 4 16\ndirect\n0.850015 0.997284 0.254095 Li\n0.672294 0.747645 0.500972 Li\n0.775484 0.007482 0.755114 Cu\n0.656554 0.760807 0.997819 Cu\n0.335742 0.743716 0.748499 Cu\n0.352776 0.713159 0.255324 Cu\n0.231267 0.500320 0.011658 Cu\n0.235578 0.496692 0.511982 Cu\n0.351948 0.295031 0.264081 Cu\n0.349365 0.249263 0.749479 Cu\n0.645233 0.259291 0.505948 Cu\n0.653705 0.238625 0.999316 Cu\n0.160264 0.002128 0.002138 P\n0.156640 0.990943 0.492493 P\n0.831840 0.505176 0.745359 P\n0.820798 0.500386 0.251384 P\n0.163560 0.997672 0.343709 O\n0.896856 0.982488 0.543578 O\n0.153083 0.002954 0.852894 O\n0.908207 0.003249 0.064110 O\n0.312486 0.795429 0.542785 O\n0.300451 0.798500 0.052845 O\n0.692456 0.709105 0.796237 O\n0.697441 0.707164 0.308694 O\n0.821740 0.505275 0.102440 O\n0.079269 0.497558 0.305151 O\n0.824535 0.503972 0.596233 O\n0.087715 0.503470 0.799278 O\n0.701086 0.286873 0.300120 O\n0.697404 0.306414 0.801050 O\n0.284000 0.192121 0.549296 O\n0.300207 0.199807 0.053328 O\n",
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"formula_full": "Li2 Cu10 P4 O16",
"formula_reduced": "LiCu5(PO4)2",
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"spacegroup": 1
},
{
"id": "mp-758880",
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"structure_string": "Li6 Cu6 P6 O24\n1.0\n3.747226 -6.490386 0.000000\n3.747226 6.490386 0.000000\n0.000000 0.000000 9.779448\nLi Cu P O\n6 6 6 24\ndirect\n0.069658 0.587723 0.482137 Li\n0.518065 0.930342 0.482137 Li\n0.412277 0.481935 0.482137 Li\n0.481935 0.412277 0.982137 Li\n0.587723 0.069658 0.982137 Li\n0.930342 0.518065 0.982137 Li\n0.227132 0.956721 0.271124 Cu\n0.043279 0.270411 0.271124 Cu\n0.270411 0.043279 0.771124 Cu\n0.729589 0.772868 0.271124 Cu\n0.772868 0.729589 0.771124 Cu\n0.956721 0.227132 0.771124 Cu\n0.333333 0.666667 0.181558 P\n0.000000 0.000000 0.006886 P\n0.000000 0.000000 0.506886 P\n0.333333 0.666667 0.770082 P\n0.666667 0.333333 0.681558 P\n0.666667 0.333333 0.270082 P\n0.098312 0.873340 0.456194 O\n0.241178 0.797293 0.123186 O\n0.398876 0.885388 0.828629 O\n0.114612 0.513488 0.828629 O\n0.202707 0.443885 0.123186 O\n0.333333 0.666667 0.339594 O\n0.000000 0.000000 0.172745 O\n0.000000 0.000000 0.672745 O\n0.333333 0.666667 0.612475 O\n0.126660 0.224971 0.456194 O\n0.224971 0.126660 0.956194 O\n0.556115 0.758822 0.123186 O\n0.486512 0.601124 0.828629 O\n0.775029 0.901688 0.456194 O\n0.443885 0.202707 0.623186 O\n0.513488 0.114612 0.328629 O\n0.601124 0.486512 0.328629 O\n0.758822 0.556115 0.623186 O\n0.666667 0.333333 0.839594 O\n0.666667 0.333333 0.112475 O\n0.901688 0.775029 0.956194 O\n0.797293 0.241178 0.623186 O\n0.885388 0.398876 0.328629 O\n0.873340 0.098312 0.956194 O\n",
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"volume": 475.6907980689973,
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"formula_full": "Li6 Cu6 P6 O24",
"formula_reduced": "LiCuPO4",
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{
"id": "mp-1202500",
"created_at": "2022-09-04T14:47:39.681594Z",
"structure_string": "Nd4 H12 C4 S4 O28\n1.0\n7.026366 0.000000 0.000000\n0.000000 7.026366 0.000000\n0.000000 0.000000 11.929341\nNd H C S O\n4 12 4 4 28\ndirect\n0.115177 0.371740 0.246568 Nd\n0.884823 0.628260 0.746568 Nd\n0.371740 0.884823 0.496568 Nd\n0.628260 0.115177 0.996568 Nd\n0.031294 0.867644 0.207429 H\n0.968706 0.132356 0.707429 H\n0.867644 0.968706 0.457429 H\n0.132356 0.031294 0.957429 H\n0.368038 0.539826 0.056162 H\n0.631962 0.460174 0.556162 H\n0.539826 0.631962 0.306162 H\n0.460174 0.368038 0.806162 H\n0.154743 0.596353 0.024344 H\n0.845257 0.403647 0.524344 H\n0.596353 0.845257 0.274344 H\n0.403647 0.154743 0.774344 H\n0.116147 0.870002 0.285061 C\n0.883853 0.129998 0.785061 C\n0.870002 0.883853 0.535061 C\n0.129998 0.116147 0.035061 C\n0.612339 0.231222 0.303675 S\n0.387661 0.768778 0.803675 S\n0.231222 0.387661 0.553675 S\n0.768778 0.612339 0.053675 S\n0.167410 0.030365 0.326043 O\n0.832590 0.969635 0.826043 O\n0.030365 0.832590 0.576043 O\n0.969635 0.167410 0.076043 O\n0.103799 0.377588 0.454281 O\n0.896201 0.622412 0.954281 O\n0.377588 0.896201 0.704281 O\n0.622412 0.103799 0.204281 O\n0.567706 0.116753 0.403868 O\n0.432294 0.883247 0.903868 O\n0.116753 0.432294 0.653868 O\n0.883247 0.567706 0.153868 O\n0.797770 0.324755 0.322711 O\n0.202230 0.675245 0.822711 O\n0.324755 0.202230 0.572711 O\n0.675245 0.797770 0.072711 O\n0.460906 0.379162 0.286335 O\n0.539094 0.620838 0.786335 O\n0.379162 0.539094 0.536335 O\n0.620838 0.460906 0.036335 O\n0.157474 0.713960 0.332216 O\n0.842526 0.286040 0.832216 O\n0.713960 0.842526 0.582216 O\n0.286040 0.157474 0.082216 O\n0.240776 0.566270 0.086826 O\n0.759224 0.433730 0.586826 O\n0.566270 0.759224 0.336826 O\n0.433730 0.240776 0.836826 O\n",
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"formula_full": "Nd4 H12 C4 S4 O28",
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{
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"created_at": "2022-09-04T14:45:26.992567Z",
"structure_string": "Li8 Ni10 P12 O44\n1.0\n6.530508 0.000000 0.000000\n0.000000 10.549659 0.000000\n0.000000 3.024259 12.165222\nLi Ni P O\n8 10 12 44\ndirect\n0.620590 0.944847 0.177548 Li\n0.120590 0.555153 0.822452 Li\n0.023859 0.627191 0.343835 Li\n0.523859 0.872809 0.656165 Li\n0.976141 0.372809 0.656165 Li\n0.379410 0.055153 0.822452 Li\n0.476141 0.127191 0.343835 Li\n0.879410 0.444847 0.177548 Li\n0.240221 0.219303 0.133107 Ni\n0.512358 0.304028 0.665830 Ni\n0.012358 0.195972 0.334170 Ni\n0.487642 0.695972 0.334170 Ni\n0.759779 0.780697 0.866893 Ni\n0.500000 0.500000 0.000000 Ni\n0.259779 0.719303 0.133107 Ni\n0.987642 0.804028 0.665830 Ni\n0.740221 0.280697 0.866893 Ni\n0.000000 0.000000 0.000000 Ni\n0.782374 0.913963 0.418075 P\n0.217626 0.086037 0.581925 P\n0.266000 0.776169 0.913479 P\n0.282374 0.586037 0.581925 P\n0.234000 0.276169 0.913479 P\n0.734000 0.223831 0.086521 P\n0.894590 0.066246 0.740891 P\n0.605410 0.566246 0.740891 P\n0.766000 0.723831 0.086521 P\n0.394590 0.433754 0.259109 P\n0.717626 0.413963 0.418075 P\n0.105410 0.933754 0.259109 P\n0.883486 0.364108 0.351629 O\n0.273421 0.367386 0.993518 O\n0.498214 0.367718 0.376206 O\n0.951122 0.669194 0.160921 O\n0.798205 0.857588 0.000428 O\n0.417976 0.256520 0.839764 O\n0.796317 0.936669 0.728605 O\n0.451122 0.830806 0.839079 O\n0.777325 0.851848 0.540713 O\n0.059206 0.045287 0.829005 O\n0.116514 0.635892 0.648371 O\n0.703683 0.436669 0.728605 O\n0.201795 0.142412 0.999572 O\n0.296317 0.563331 0.271395 O\n0.722603 0.564973 0.386952 O\n0.001786 0.867718 0.376206 O\n0.616514 0.864108 0.351629 O\n0.203683 0.063331 0.271395 O\n0.226579 0.867386 0.993518 O\n0.726579 0.632614 0.006482 O\n0.559206 0.454713 0.170995 O\n0.917976 0.243480 0.160236 O\n0.383486 0.135892 0.648371 O\n0.773421 0.132614 0.006482 O\n0.277397 0.435027 0.613048 O\n0.082024 0.756520 0.839764 O\n0.998214 0.132282 0.623794 O\n0.732943 0.166082 0.755904 O\n0.722675 0.351848 0.540713 O\n0.222675 0.148152 0.459287 O\n0.701795 0.357588 0.000428 O\n0.767057 0.666082 0.755904 O\n0.267057 0.833918 0.244096 O\n0.232943 0.333918 0.244096 O\n0.277325 0.648152 0.459287 O\n0.582024 0.743480 0.160236 O\n0.298205 0.642412 0.999572 O\n0.222603 0.935027 0.613048 O\n0.548878 0.169194 0.160921 O\n0.440794 0.545287 0.829005 O\n0.501786 0.632282 0.623794 O\n0.940794 0.954713 0.170995 O\n0.048878 0.330806 0.839079 O\n0.777397 0.064973 0.386952 O\n",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:41:59.911464Z",
"structure_string": "V1 Cd1 O3\n1.0\n3.840124 0.000000 0.000000\n0.000000 3.840124 0.000000\n0.000000 0.000000 3.840124\nV Cd O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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{
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"structure_string": "Mn12 Zn4 C1 N3\n1.0\n3.861173 0.000000 0.000000\n0.000000 3.861173 0.000000\n0.000000 0.000000 15.193347\nMn Zn C N\n12 4 1 3\ndirect\n0.000000 0.000000 0.126660 Mn\n0.000000 0.000000 0.375542 Mn\n0.000000 0.000000 0.624458 Mn\n0.000000 0.000000 0.873340 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.251463 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.748537 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.251463 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.748537 Mn\n0.500000 0.500000 0.124594 Zn\n0.500000 0.500000 0.375289 Zn\n0.500000 0.500000 0.624711 Zn\n0.500000 0.500000 0.875406 Zn\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.251868 N\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.748132 N\n",
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