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{
"id": "mp-558711",
"created_at": "2022-09-04T14:39:07.445608Z",
"structure_string": "V6 Cd10 P12 O50\n1.0\n2.403419 8.572902 0.000000\n-2.403419 8.572902 0.000000\n0.000000 5.591743 23.990993\nV Cd P O\n6 10 12 50\ndirect\n0.773407 0.764900 0.087058 V\n0.060420 0.939580 0.250000 V\n0.226593 0.235100 0.912942 V\n0.939580 0.060420 0.750000 V\n0.235100 0.226593 0.412942 V\n0.764900 0.773407 0.587058 V\n0.583905 0.536838 0.116444 Cd\n0.536838 0.583905 0.616444 Cd\n0.416095 0.463162 0.883556 Cd\n0.463162 0.416095 0.383556 Cd\n0.692943 0.641010 0.291376 Cd\n0.358990 0.307057 0.208624 Cd\n0.307057 0.358990 0.708624 Cd\n0.641010 0.692943 0.791376 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.188931 0.163731 0.674524 P\n0.811069 0.836269 0.325476 P\n0.163731 0.188931 0.174524 P\n0.836269 0.811069 0.825476 P\n0.673918 0.625995 0.496925 P\n0.115854 0.027148 0.359206 P\n0.374005 0.326082 0.003075 P\n0.625995 0.673918 0.996925 P\n0.972852 0.884146 0.140794 P\n0.884146 0.972852 0.640794 P\n0.027148 0.115854 0.859206 P\n0.326082 0.374005 0.503075 P\n0.437175 0.197366 0.951532 O\n0.137571 0.855715 0.092354 O\n0.019323 0.291684 0.864415 O\n0.708316 0.980677 0.635585 O\n0.754702 0.054631 0.811805 O\n0.686710 0.911852 0.270801 O\n0.942168 0.569840 0.354081 O\n0.662027 0.209535 0.147838 O\n0.313290 0.088148 0.729199 O\n0.144285 0.862429 0.407646 O\n0.280896 0.719104 0.750000 O\n0.337973 0.790465 0.852162 O\n0.444472 0.694188 0.522196 O\n0.569840 0.942168 0.854081 O\n0.911852 0.686710 0.770801 O\n0.057832 0.430160 0.645919 O\n0.868065 0.258054 0.803312 O\n0.945369 0.245298 0.688195 O\n0.131935 0.741946 0.196688 O\n0.873110 0.547282 0.958092 O\n0.741946 0.131935 0.696688 O\n0.054631 0.754702 0.311805 O\n0.100659 0.562467 0.862170 O\n0.655404 0.074548 0.035972 O\n0.790465 0.337973 0.352162 O\n0.802634 0.562825 0.548468 O\n0.126890 0.452718 0.041908 O\n0.344596 0.925452 0.964028 O\n0.862429 0.144285 0.907646 O\n0.694188 0.444472 0.022196 O\n0.719104 0.280896 0.250000 O\n0.437533 0.899341 0.637830 O\n0.855715 0.137571 0.592354 O\n0.074548 0.655404 0.535972 O\n0.547282 0.873110 0.458092 O\n0.305812 0.555528 0.977804 O\n0.430160 0.057832 0.145919 O\n0.258054 0.868065 0.303312 O\n0.555528 0.305812 0.477804 O\n0.899341 0.437533 0.137830 O\n0.925452 0.344596 0.464028 O\n0.291684 0.019323 0.364415 O\n0.088148 0.313290 0.229199 O\n0.980677 0.708316 0.135585 O\n0.562467 0.100659 0.362170 O\n0.197366 0.437175 0.451532 O\n0.245298 0.945369 0.188195 O\n0.209535 0.662027 0.647838 O\n0.452718 0.126890 0.541908 O\n0.562825 0.802634 0.048468 O\n",
"nsites": 78,
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"O"
],
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"density": 4.369412287725964,
"density_atomic": 0.07889673547695246,
"volume": 988.6340610732314,
"volume_molar": 7.632940353735173,
"formula_full": "V6 Cd10 P12 O50",
"formula_reduced": "V3Cd5P6O25",
"formula_anonymous": "A3B5C6D25",
"energy": -566.2257622899999,
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"updated_at": "2021-11-28T01:34:25.042000Z",
"spacegroup": 15
},
{
"id": "mp-1194701",
"created_at": "2022-09-04T14:39:07.497889Z",
"structure_string": "Cs8 Zn4 Sn12 Se32\n1.0\n8.030131 0.000000 0.000000\n0.000000 13.656237 0.000000\n0.000000 0.000000 18.797053\nCs Zn Sn Se\n8 4 12 32\ndirect\n0.748915 0.631193 0.052799 Cs\n0.751085 0.368807 0.552799 Cs\n0.248915 0.868807 0.947201 Cs\n0.251085 0.131193 0.447201 Cs\n0.228968 0.811497 0.341754 Cs\n0.271032 0.188503 0.841754 Cs\n0.728968 0.688503 0.658246 Cs\n0.771032 0.311497 0.158246 Cs\n0.990504 0.500684 0.347297 Zn\n0.509496 0.499316 0.847297 Zn\n0.490504 0.999316 0.652703 Zn\n0.009496 0.000684 0.152703 Zn\n0.761300 0.047162 0.319134 Sn\n0.738700 0.952838 0.819134 Sn\n0.261300 0.452838 0.680866 Sn\n0.238700 0.547162 0.180866 Sn\n0.728515 0.936253 0.485053 Sn\n0.771485 0.063747 0.985053 Sn\n0.228515 0.563747 0.514947 Sn\n0.271485 0.436253 0.014947 Sn\n0.505975 0.987607 0.150861 Sn\n0.994025 0.012393 0.650861 Sn\n0.005975 0.512393 0.849139 Sn\n0.494025 0.487607 0.349139 Sn\n0.505718 0.613053 0.454903 Se\n0.994282 0.386947 0.954903 Se\n0.005718 0.886947 0.545097 Se\n0.494282 0.113053 0.045097 Se\n0.968671 0.615380 0.450882 Se\n0.531329 0.384620 0.950882 Se\n0.468671 0.884620 0.549118 Se\n0.031329 0.115380 0.049118 Se\n0.769366 0.884549 0.155148 Se\n0.730634 0.115451 0.655148 Se\n0.269366 0.615451 0.844852 Se\n0.230634 0.384549 0.344852 Se\n0.748774 0.618896 0.851931 Se\n0.751226 0.381104 0.351931 Se\n0.248774 0.881104 0.148069 Se\n0.251226 0.118896 0.648069 Se\n0.507127 0.608733 0.241140 Se\n0.992873 0.391267 0.741140 Se\n0.007127 0.891267 0.758860 Se\n0.492873 0.108733 0.258860 Se\n0.971966 0.603747 0.236819 Se\n0.528034 0.396253 0.736819 Se\n0.471966 0.896253 0.763181 Se\n0.028034 0.103747 0.263181 Se\n0.741193 0.119565 0.447865 Se\n0.758807 0.880435 0.947865 Se\n0.241193 0.380435 0.552135 Se\n0.258807 0.619565 0.052135 Se\n0.741317 0.864931 0.357009 Se\n0.758683 0.135069 0.857009 Se\n0.241317 0.635069 0.642991 Se\n0.258683 0.364931 0.142991 Se\n",
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"elements": [
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"Sn",
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"density": 4.2503068889283195,
"density_atomic": 0.02716718158610501,
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"volume_molar": 22.16696914589071,
"formula_full": "Cs8 Zn4 Sn12 Se32",
"formula_reduced": "Cs2ZnSn3Se8",
"formula_anonymous": "AB2C3D8",
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"updated_at": "2021-11-28T01:34:30.814000Z",
"spacegroup": 19
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{
"id": "mp-34291",
"created_at": "2022-09-04T14:39:07.677936Z",
"structure_string": "Zr6 In2 F30\n1.0\n5.180309 -6.159093 0.000000\n5.180309 6.159093 0.000000\n-2.142504 0.000000 7.757558\nZr In F\n6 2 30\ndirect\n0.680643 0.819357 0.250000 Zr\n0.750000 0.319357 0.180643 Zr\n0.819357 0.250000 0.680643 Zr\n0.180643 0.750000 0.319357 Zr\n0.250000 0.680643 0.819357 Zr\n0.319357 0.180643 0.750000 Zr\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n0.962364 0.537636 0.250000 F\n0.283634 0.519860 0.278736 F\n0.150364 0.675606 0.048199 F\n0.750000 0.037636 0.462364 F\n0.778736 0.019860 0.783634 F\n0.548199 0.175606 0.650364 F\n0.980140 0.216366 0.221264 F\n0.216366 0.221264 0.980140 F\n0.675606 0.048199 0.150364 F\n0.824394 0.349636 0.451801 F\n0.537636 0.250000 0.962364 F\n0.048199 0.150364 0.675606 F\n0.349636 0.451801 0.824394 F\n0.519860 0.278736 0.283634 F\n0.278736 0.283634 0.519860 F\n0.721264 0.716366 0.480140 F\n0.480140 0.721264 0.716366 F\n0.650364 0.548199 0.175606 F\n0.951801 0.849636 0.324394 F\n0.462364 0.750000 0.037636 F\n0.175606 0.650364 0.548199 F\n0.324394 0.951801 0.849636 F\n0.783634 0.778736 0.019860 F\n0.019860 0.783634 0.778736 F\n0.451801 0.824394 0.349636 F\n0.221264 0.980140 0.216366 F\n0.250000 0.962364 0.537636 F\n0.849636 0.324394 0.951801 F\n0.716366 0.480140 0.721264 F\n0.037636 0.462364 0.750000 F\n",
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},
{
"id": "mp-1195839",
"created_at": "2022-09-04T14:39:07.606050Z",
"structure_string": "H24 C8 Se2 N4 O4\n1.0\n4.903526 4.519414 0.000000\n-4.903526 4.519414 0.000000\n0.000000 4.175425 10.555018\nH C Se N O\n24 8 2 4 4\ndirect\n0.545149 0.853712 0.222539 H\n0.146288 0.454851 0.277461 H\n0.454851 0.146288 0.777461 H\n0.853712 0.545149 0.722539 H\n0.463713 0.811227 0.391620 H\n0.188773 0.536287 0.108380 H\n0.536287 0.188773 0.608380 H\n0.811227 0.463713 0.891620 H\n0.574078 0.613645 0.325483 H\n0.386355 0.425922 0.174517 H\n0.425922 0.386355 0.674517 H\n0.613645 0.574078 0.825483 H\n0.008460 0.855018 0.416011 H\n0.144982 0.991540 0.083989 H\n0.991540 0.144982 0.583989 H\n0.855018 0.008460 0.916011 H\n0.844097 0.615130 0.438489 H\n0.384870 0.155903 0.061511 H\n0.155903 0.384870 0.561511 H\n0.615130 0.844097 0.938489 H\n0.737801 0.813609 0.505325 H\n0.186391 0.262199 0.994675 H\n0.262199 0.186391 0.494675 H\n0.813609 0.737801 0.005325 H\n0.580617 0.782987 0.311767 C\n0.217013 0.419383 0.188233 C\n0.419383 0.217013 0.688233 C\n0.782987 0.580617 0.811767 C\n0.849638 0.784952 0.423609 C\n0.215048 0.150362 0.076391 C\n0.150362 0.215048 0.576391 C\n0.784952 0.849638 0.923609 C\n0.841893 0.158107 0.250000 Se\n0.158107 0.841893 0.750000 Se\n0.797087 0.865481 0.303659 N\n0.134519 0.202913 0.196341 N\n0.202913 0.134519 0.696341 N\n0.865481 0.797087 0.803659 N\n0.735553 0.224249 0.132183 O\n0.775751 0.264447 0.367817 O\n0.264447 0.775751 0.867817 O\n0.224249 0.735553 0.632183 O\n",
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"formula_full": "H24 C8 Se2 N4 O4",
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{
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"structure_string": "Li4 Sm2 P2 C2 O14\n1.0\n6.878087 0.000000 0.000000\n0.000000 4.972182 0.000000\n0.000000 0.479884 9.246913\nLi Sm P C O\n4 2 2 2 14\ndirect\n0.520170 0.798122 0.804315 Li\n0.979830 0.798122 0.804315 Li\n0.479830 0.201878 0.195685 Li\n0.020170 0.201878 0.195685 Li\n0.250000 0.256856 0.627084 Sm\n0.750000 0.743144 0.372916 Sm\n0.750000 0.265632 0.599454 P\n0.250000 0.734368 0.400546 P\n0.250000 0.257646 0.931551 C\n0.750000 0.742354 0.068449 C\n0.750000 0.728618 0.931539 O\n0.250000 0.027916 0.867933 O\n0.250000 0.476477 0.844159 O\n0.932912 0.127128 0.664974 O\n0.567088 0.127128 0.664974 O\n0.250000 0.760341 0.569585 O\n0.750000 0.573527 0.620316 O\n0.250000 0.426473 0.379684 O\n0.750000 0.239659 0.430415 O\n0.432912 0.872872 0.335026 O\n0.067088 0.872872 0.335026 O\n0.750000 0.523523 0.155841 O\n0.750000 0.972084 0.132067 O\n0.250000 0.271382 0.068461 O\n",
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{
"id": "mp-1021508",
"created_at": "2022-09-04T14:39:07.673339Z",
"structure_string": "Ce1 As12 Ru4\n1.0\n-4.294093 4.294093 4.294093\n4.294093 -4.294093 4.294093\n4.294093 4.294093 -4.294093\nCe As Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.850014 0.653133 0.503147 As\n0.149986 0.346867 0.496853 As\n0.149986 0.653133 0.803119 As\n0.850014 0.346867 0.196881 As\n0.653133 0.503147 0.850014 As\n0.346867 0.496853 0.149986 As\n0.653133 0.803119 0.149986 As\n0.346867 0.196881 0.850014 As\n0.503147 0.850014 0.653133 As\n0.496853 0.149986 0.346867 As\n0.803119 0.149986 0.653133 As\n0.196881 0.850014 0.346867 As\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
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{
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