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{
"id": "mp-1043434",
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"structure_string": "Ca4 Ta2 Nb4 O16\n1.0\n5.395887 0.000000 0.000000\n-0.228624 6.444777 0.000000\n-0.570562 -2.573219 9.613489\nCa Ta Nb O\n4 2 4 16\ndirect\n0.765336 0.451476 0.585566 Ca\n0.745921 0.869213 0.436998 Ca\n0.234664 0.548524 0.414434 Ca\n0.254079 0.130787 0.563002 Ca\n0.757132 0.647227 0.002573 Ta\n0.242868 0.352773 0.997427 Ta\n0.723871 0.241125 0.237709 Nb\n0.713282 0.998220 0.778527 Nb\n0.276129 0.758875 0.762291 Nb\n0.286718 0.001780 0.221473 Nb\n0.088730 0.225364 0.135405 O\n0.385202 0.097262 0.887687 O\n0.911270 0.774636 0.864595 O\n0.614798 0.902738 0.112313 O\n0.586424 0.446970 0.109868 O\n0.915585 0.328792 0.898147 O\n0.413576 0.553030 0.890132 O\n0.084415 0.671208 0.101853 O\n0.457358 0.262214 0.375902 O\n0.042634 0.895738 0.648190 O\n0.344869 0.855393 0.365114 O\n0.172347 0.474120 0.626530 O\n0.655131 0.144607 0.634886 O\n0.827653 0.525880 0.373470 O\n0.957366 0.104262 0.351810 O\n0.542642 0.737786 0.624098 O\n",
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{
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"structure_string": "Sr28 Ti4 N24\n1.0\n11.775133 0.000000 0.000000\n0.000000 6.688158 0.000000\n0.000000 0.000000 13.922291\nSr Ti N\n28 4 24\ndirect\n0.037051 0.733878 0.979821 Sr\n0.462949 0.766122 0.479821 Sr\n0.537051 0.766122 0.020179 Sr\n0.962949 0.733878 0.520179 Sr\n0.962949 0.266122 0.020179 Sr\n0.537051 0.233878 0.520179 Sr\n0.462949 0.233878 0.979821 Sr\n0.037051 0.266122 0.479821 Sr\n0.230966 0.840031 0.627170 Sr\n0.269034 0.659969 0.127170 Sr\n0.730966 0.659969 0.372830 Sr\n0.769034 0.840031 0.872830 Sr\n0.769034 0.159969 0.372830 Sr\n0.730966 0.340031 0.872830 Sr\n0.269034 0.340031 0.627170 Sr\n0.230966 0.159969 0.127170 Sr\n0.291800 0.610249 0.879309 Sr\n0.208200 0.889751 0.379309 Sr\n0.791800 0.889751 0.120691 Sr\n0.708200 0.610249 0.620691 Sr\n0.708200 0.389751 0.120691 Sr\n0.791800 0.110249 0.620691 Sr\n0.208200 0.110249 0.879309 Sr\n0.291800 0.389751 0.379309 Sr\n0.000000 0.447042 0.750000 Sr\n0.500000 0.052958 0.250000 Sr\n0.000000 0.552958 0.250000 Sr\n0.500000 0.947042 0.750000 Sr\n0.000000 0.941780 0.750000 Ti\n0.500000 0.558220 0.250000 Ti\n0.000000 0.058220 0.250000 Ti\n0.500000 0.441780 0.750000 Ti\n0.124335 0.766476 0.794663 N\n0.375665 0.733524 0.294663 N\n0.624335 0.733524 0.205337 N\n0.875665 0.766476 0.705337 N\n0.875665 0.233524 0.205337 N\n0.624335 0.266476 0.705337 N\n0.375665 0.266476 0.794663 N\n0.124335 0.233524 0.294663 N\n0.164173 0.591196 0.502691 N\n0.335827 0.908804 0.002691 N\n0.664173 0.908804 0.497309 N\n0.835827 0.591196 0.997309 N\n0.835827 0.408804 0.497309 N\n0.664173 0.091196 0.997309 N\n0.335827 0.091196 0.502691 N\n0.164173 0.408804 0.002691 N\n0.441598 0.613821 0.648482 N\n0.058402 0.886179 0.148482 N\n0.941598 0.886179 0.351518 N\n0.558402 0.613821 0.851518 N\n0.558402 0.386179 0.351518 N\n0.941598 0.113821 0.851518 N\n0.058402 0.113821 0.648482 N\n0.441598 0.386179 0.148482 N\n",
"nsites": 56,
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"elements": [
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],
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"density": 4.514673932530411,
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"volume": 1096.4354089515875,
"volume_molar": 11.790872083847542,
"formula_full": "Sr28 Ti4 N24",
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"spacegroup": 60
},
{
"id": "mp-1219569",
"created_at": "2022-09-04T14:39:09.113265Z",
"structure_string": "Sb4 Xe4 O8 F28\n1.0\n9.227145 0.000000 0.000000\n-0.400486 9.226153 0.000000\n-0.431169 -0.434728 9.224194\nSb Xe O F\n4 4 8 28\ndirect\n0.828249 0.828294 0.828236 Sb\n0.236960 0.772457 0.450832 Sb\n0.770312 0.450174 0.237177 Sb\n0.450386 0.237181 0.770555 Sb\n0.693400 0.926485 0.359563 Xe\n0.925457 0.359826 0.692933 Xe\n0.360203 0.692624 0.926174 Xe\n0.292963 0.310979 0.301047 Xe\n0.654715 0.101516 0.449372 O\n0.101188 0.449707 0.654982 O\n0.450033 0.654892 0.102102 O\n0.626745 0.932676 0.168718 O\n0.932692 0.169393 0.626870 O\n0.169405 0.626552 0.932954 O\n0.117516 0.249397 0.370071 O\n0.257077 0.365376 0.113810 O\n0.281491 0.569363 0.400053 F\n0.569828 0.399787 0.281222 F\n0.399932 0.281542 0.570156 F\n0.044342 0.710024 0.486714 F\n0.710564 0.487463 0.044030 F\n0.487157 0.044010 0.710366 F\n0.624767 0.770938 0.853412 F\n0.770822 0.853413 0.624941 F\n0.853644 0.624895 0.770985 F\n0.193958 0.800251 0.252043 F\n0.801557 0.251882 0.194335 F\n0.251770 0.194676 0.801437 F\n0.789004 0.024014 0.876014 F\n0.024192 0.875721 0.789093 F\n0.876304 0.788965 0.023974 F\n0.210757 0.968548 0.506603 F\n0.967402 0.505976 0.212075 F\n0.506720 0.211395 0.966932 F\n0.301509 0.729469 0.646497 F\n0.730111 0.647328 0.301470 F\n0.647466 0.301557 0.730321 F\n0.443334 0.816967 0.420147 F\n0.818625 0.420067 0.443730 F\n0.419854 0.444148 0.818134 F\n0.368210 0.111640 0.251809 F\n0.908953 0.965584 0.334101 F\n0.965687 0.334263 0.907943 F\n0.333981 0.907722 0.965307 F\n",
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"formula_full": "Sb4 Xe4 O8 F28",
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},
{
"id": "mp-1347745",
"created_at": "2022-09-04T14:39:09.114577Z",
"structure_string": "Li5 Fe3 Co2 O10\n1.0\n5.067870 0.000000 0.000000\n-1.028731 5.083299 0.000000\n-1.508612 -2.779454 7.259843\nLi Fe Co O\n5 3 2 10\ndirect\n0.800321 0.499570 0.413115 Li\n0.605791 0.513305 0.772445 Li\n0.000000 0.000000 0.500000 Li\n0.394209 0.486695 0.227555 Li\n0.199679 0.500430 0.586885 Li\n0.000000 0.500000 0.000000 Fe\n0.798913 0.000958 0.892561 Fe\n0.201087 0.999042 0.107439 Fe\n0.416535 0.008937 0.682678 Co\n0.583465 0.991063 0.317322 Co\n0.184646 0.248551 0.863720 O\n0.392679 0.765905 0.948773 O\n0.589146 0.768033 0.545819 O\n0.992274 0.238864 0.234959 O\n0.779271 0.233666 0.663826 O\n0.220729 0.766334 0.336174 O\n0.007726 0.761136 0.765041 O\n0.410854 0.231967 0.454181 O\n0.607321 0.234095 0.051227 O\n0.815354 0.751449 0.136280 O\n",
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"formula_full": "Li5 Fe3 Co2 O10",
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},
{
"id": "mp-705448",
"created_at": "2022-09-04T14:39:09.118438Z",
"structure_string": "Li16 Ni16 P16 O64\n1.0\n4.968061 8.634514 0.000000\n-4.968061 8.634514 0.000000\n0.000000 5.799440 16.254618\nLi Ni P O\n16 16 16 64\ndirect\n0.378675 0.240281 0.062636 Li\n0.876679 0.244594 0.062524 Li\n0.132953 0.003454 0.313639 Li\n0.059987 0.640774 0.813733 Li\n0.240281 0.378675 0.562636 Li\n0.244594 0.876679 0.562524 Li\n0.740979 0.821889 0.561935 Li\n0.558383 0.634118 0.814201 Li\n0.640774 0.059987 0.313733 Li\n0.125241 0.502353 0.314388 Li\n0.502353 0.125241 0.814388 Li\n0.740938 0.319732 0.564043 Li\n0.003454 0.132953 0.813639 Li\n0.319732 0.740938 0.064043 Li\n0.634118 0.558383 0.314201 Li\n0.821889 0.740979 0.061935 Li\n0.758980 0.127499 0.439563 Ni\n0.261645 0.180898 0.438371 Ni\n0.624193 0.766341 0.939389 Ni\n0.871804 0.499519 0.685239 Ni\n0.260041 0.681580 0.439735 Ni\n0.180898 0.261645 0.938371 Ni\n0.866743 0.998486 0.684373 Ni\n0.127499 0.758980 0.939563 Ni\n0.370139 0.451491 0.684147 Ni\n0.998486 0.866743 0.184373 Ni\n0.766341 0.624193 0.439389 Ni\n0.946752 0.369162 0.186208 Ni\n0.369162 0.946752 0.686208 Ni\n0.499519 0.871804 0.185239 Ni\n0.451491 0.370139 0.184147 Ni\n0.681580 0.260041 0.939735 Ni\n0.370709 0.442276 0.873822 P\n0.816578 0.944820 0.874599 P\n0.314213 0.940997 0.876371 P\n0.126997 0.561781 0.129749 P\n0.061445 0.186141 0.627328 P\n0.683711 0.064718 0.127215 P\n0.442276 0.370709 0.373822 P\n0.563087 0.630937 0.627705 P\n0.944820 0.816578 0.374599 P\n0.630937 0.563087 0.127705 P\n0.064718 0.683711 0.627215 P\n0.561781 0.126997 0.629749 P\n0.940997 0.314213 0.376371 P\n0.186141 0.061445 0.127328 P\n0.442568 0.872358 0.373877 P\n0.872358 0.442568 0.873877 P\n0.374090 0.913628 0.295123 O\n0.863675 0.417300 0.299015 O\n0.550587 0.488954 0.616293 O\n0.325328 0.333955 0.951061 O\n0.608095 0.235834 0.362027 O\n0.608333 0.727975 0.365588 O\n0.397091 0.828283 0.950899 O\n0.044217 0.856421 0.610556 O\n0.727975 0.608333 0.865588 O\n0.139746 0.586441 0.704660 O\n0.011125 0.458909 0.886508 O\n0.333955 0.325328 0.451061 O\n0.448882 0.517879 0.384151 O\n0.587882 0.641896 0.204116 O\n0.168591 0.674794 0.054646 O\n0.634338 0.081693 0.706255 O\n0.107277 0.807657 0.364319 O\n0.913628 0.374090 0.795123 O\n0.604139 0.177664 0.052065 O\n0.828283 0.397091 0.450899 O\n0.873521 0.918818 0.295239 O\n0.856421 0.044217 0.110556 O\n0.899833 0.693520 0.639278 O\n0.396063 0.772509 0.639574 O\n0.270718 0.395832 0.140920 O\n0.641896 0.587882 0.704116 O\n0.107202 0.302604 0.362311 O\n0.081693 0.634338 0.206255 O\n0.488954 0.550587 0.116293 O\n0.079916 0.138292 0.205645 O\n0.145701 0.956828 0.892169 O\n0.187999 0.901198 0.140100 O\n0.918818 0.873521 0.795239 O\n0.361912 0.412340 0.298474 O\n0.458909 0.011125 0.386508 O\n0.828283 0.332417 0.949172 O\n0.545216 0.990385 0.614726 O\n0.173920 0.107801 0.552245 O\n0.990385 0.545216 0.114726 O\n0.177664 0.604139 0.552065 O\n0.395832 0.270718 0.640920 O\n0.647359 0.962287 0.890110 O\n0.043361 0.355719 0.611544 O\n0.235834 0.608095 0.862027 O\n0.693520 0.899833 0.139278 O\n0.332417 0.828283 0.449172 O\n0.586441 0.139746 0.204660 O\n0.671865 0.673076 0.051522 O\n0.673076 0.671865 0.551522 O\n0.107801 0.173920 0.052245 O\n0.962287 0.647359 0.390110 O\n0.807657 0.107277 0.864319 O\n0.412340 0.361912 0.798474 O\n0.899452 0.825719 0.948034 O\n0.417300 0.863675 0.799015 O\n0.825719 0.899452 0.448034 O\n0.302604 0.107202 0.862311 O\n0.674794 0.168591 0.554646 O\n0.956828 0.145701 0.392169 O\n0.517879 0.448882 0.884151 O\n0.772509 0.396063 0.139574 O\n0.355719 0.043361 0.111544 O\n0.901198 0.187999 0.640100 O\n0.138292 0.079916 0.705645 O\n",
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"formula_full": "Li16 Ni16 P16 O64",
"formula_reduced": "LiNiPO4",
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},
{
"id": "mp-1105258",
"created_at": "2022-09-04T14:39:09.121016Z",
"structure_string": "Ca2 Cl4 O8\n1.0\n3.682283 -5.595285 0.917890\n-7.036768 1.734194 0.307324\n-0.096225 0.049843 -8.123046\nCa Cl O\n2 4 8\ndirect\n0.129115 0.203107 0.267449 Ca\n0.870885 0.796893 0.732551 Ca\n0.663669 0.336083 0.972946 Cl\n0.336331 0.663917 0.027054 Cl\n0.740359 0.689974 0.376799 Cl\n0.259641 0.310026 0.623201 Cl\n0.877010 0.878896 0.020401 O\n0.122990 0.121104 0.979599 O\n0.420389 0.057147 0.308030 O\n0.579611 0.942853 0.691970 O\n0.152316 0.525526 0.169155 O\n0.847684 0.474474 0.830845 O\n0.674727 0.171290 0.353936 O\n0.325273 0.828710 0.646064 O\n",
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},
{
"id": "mp-1235847",
"created_at": "2022-09-04T14:39:09.124004Z",
"structure_string": "Li1 V1 Fe1 P4 O14\n1.0\n4.899496 -0.028325 0.139964\n-0.059584 8.173564 -0.030802\n-2.098159 0.007979 6.623551\nLi V Fe P O\n1 1 1 4 14\ndirect\n0.653077 0.413229 0.254085 Li\n0.193733 0.503758 0.724054 V\n0.769134 0.999893 0.264466 Fe\n0.365589 0.189560 0.497790 P\n0.213156 0.769630 0.100693 P\n0.733035 0.270050 0.889122 P\n0.600736 0.692178 0.491617 P\n0.975027 0.339944 0.810494 O\n0.129469 0.661903 0.912520 O\n0.139632 0.058238 0.451336 O\n0.247159 0.362703 0.509470 O\n0.423461 0.663176 0.641558 O\n0.538446 0.409300 0.924973 O\n0.553094 0.147194 0.723501 O\n0.403551 0.641367 0.270042 O\n0.403256 0.914372 0.085841 O\n0.564189 0.197023 0.361571 O\n0.694653 0.868010 0.492119 O\n0.836481 0.564020 0.515251 O\n0.846598 0.173919 0.078539 O\n0.952687 0.810433 0.167479 O\n",
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