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{
"id": "mp-1220242",
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"structure_string": "Nd2 N2 O12\n1.0\n2.280062 9.616689 0.000000\n-2.280062 9.616689 0.000000\n0.000000 0.451190 5.092749\nNd N O\n2 2 12\ndirect\n0.200059 0.200059 0.775568 Nd\n0.799941 0.799941 0.224432 Nd\n0.583328 0.583328 0.152860 N\n0.416672 0.416672 0.847140 N\n0.645066 0.645066 0.025302 O\n0.354934 0.354934 0.974698 O\n0.086602 0.086602 0.660348 O\n0.913398 0.913398 0.339652 O\n0.712717 0.712717 0.584122 O\n0.287283 0.287283 0.415878 O\n0.769968 0.769968 0.757260 O\n0.230032 0.230032 0.242740 O\n0.317427 0.790939 0.212281 O\n0.790939 0.317427 0.212281 O\n0.682573 0.209061 0.787719 O\n0.209061 0.682573 0.787719 O\n",
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{
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"structure_string": "V6 O10 F2\n1.0\n5.515676 0.000000 0.000000\n1.535309 5.303700 0.000000\n2.361465 1.790117 6.628094\nV O F\n6 10 2\ndirect\n0.310221 0.322681 0.184026 V\n0.661470 0.665151 0.329358 V\n0.346215 0.356494 0.663783 V\n0.675094 0.693259 0.819907 V\n0.991664 0.997108 0.488872 V\n0.024149 0.966273 0.015428 V\n0.371588 0.974273 0.322941 O\n0.028533 0.631450 0.673324 O\n0.783241 0.782475 0.019311 O\n0.414276 0.423343 0.380325 O\n0.907308 0.898068 0.295444 O\n0.219893 0.224487 0.963862 O\n0.563790 0.571399 0.639491 O\n0.316521 0.681250 0.003726 O\n0.959538 0.372035 0.329589 O\n0.624158 0.040669 0.670743 O\n0.103600 0.098455 0.699147 F\n0.698742 0.301134 0.000723 F\n",
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"elements": [
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"spacegroup": 1
},
{
"id": "mp-1207397",
"created_at": "2022-09-04T14:44:28.450542Z",
"structure_string": "Zn1 Os2 N4 O8\n1.0\n0.000000 5.322469 5.322469\n5.322469 0.000000 5.322469\n5.322469 5.322469 0.000000\nZn Os N O\n1 2 4 8\ndirect\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Os\n0.000000 0.000000 0.000000 Os\n0.361428 0.361428 0.361428 N\n0.361428 0.361428 0.915716 N\n0.361428 0.915716 0.361428 N\n0.915716 0.361428 0.361428 N\n0.093784 0.093784 0.093784 O\n0.093784 0.093784 0.718649 O\n0.093784 0.718649 0.093784 O\n0.718649 0.093784 0.093784 O\n0.656327 0.656327 0.656327 O\n0.656327 0.656327 0.031018 O\n0.656327 0.031018 0.656327 O\n0.031018 0.656327 0.656327 O\n",
"nsites": 15,
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],
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"volume": 301.55700236677694,
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"formula_full": "Zn1 Os2 N4 O8",
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"energy": -92.95124028,
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},
{
"id": "mp-1182799",
"created_at": "2022-09-04T14:44:28.110804Z",
"structure_string": "Ca4 Si4 H8 O16\n1.0\n11.689117 1.798376 0.000000\n0.000000 1.798376 9.703281\n11.689117 0.000000 9.703281\nCa Si H O\n4 4 8 16\ndirect\n0.460840 0.167812 0.123761 Ca\n0.167812 0.460840 0.247588 Ca\n0.126239 0.002412 0.789160 Ca\n0.002412 0.126239 0.082188 Ca\n0.188281 0.541736 0.518924 Si\n0.541736 0.188281 0.751059 Si\n0.731076 0.498941 0.061719 Si\n0.498941 0.731076 0.708264 Si\n0.710941 0.370797 0.404998 H\n0.370797 0.710941 0.513265 H\n0.845002 0.736735 0.539059 H\n0.736735 0.845002 0.879203 H\n0.311606 0.773539 0.607222 H\n0.773539 0.311606 0.307632 H\n0.642778 0.942368 0.938394 H\n0.942368 0.642778 0.476461 H\n0.870958 0.870958 0.129042 O\n0.120958 0.120958 0.379042 O\n0.048789 0.568070 0.658699 O\n0.568070 0.048789 0.724441 O\n0.591301 0.525559 0.201211 O\n0.525559 0.591301 0.681930 O\n0.560954 0.951491 0.076027 O\n0.951491 0.560954 0.411527 O\n0.173973 0.838473 0.689046 O\n0.838473 0.173973 0.298509 O\n0.399581 0.730844 0.552144 O\n0.730844 0.399581 0.317431 O\n0.697856 0.932569 0.850419 O\n0.932569 0.697856 0.519156 O\n0.257160 0.257160 0.742840 O\n0.507160 0.507160 0.992840 O\n",
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"elements": [
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"H",
"O"
],
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"density": 2.1846219539074063,
"density_atomic": 0.07844028636425175,
"volume": 407.9536356025292,
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"formula_full": "Ca4 Si4 H8 O16",
"formula_reduced": "CaSi(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -194.99019955,
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"spacegroup": 43
},
{
"id": "mp-756328",
"created_at": "2022-09-04T14:44:28.120960Z",
"structure_string": "Mn2 Sn6 P8 O32\n1.0\n5.148137 -0.025464 -0.000037\n-0.048890 10.516558 6.219848\n0.048799 -10.516573 6.219880\nMn Sn P O\n2 6 8 32\ndirect\n0.050484 0.238466 0.511540 Mn\n0.051132 0.738428 0.011527 Mn\n0.450159 0.480415 0.269599 Sn\n0.450118 0.980384 0.769618 Sn\n0.550635 0.518566 0.731471 Sn\n0.550639 0.018526 0.231428 Sn\n0.958730 0.265292 0.984718 Sn\n0.958731 0.765287 0.484701 Sn\n0.113795 0.434339 0.815650 P\n0.113784 0.934332 0.315665 P\n0.431151 0.166230 0.083789 P\n0.431102 0.666212 0.583779 P\n0.584083 0.827908 0.922095 P\n0.583896 0.327881 0.422115 P\n0.870962 0.572604 0.177419 P\n0.870904 0.072556 0.677426 P\n0.161649 0.364212 0.885834 O\n0.161653 0.864146 0.385796 O\n0.148223 0.543752 0.206290 O\n0.148162 0.043688 0.706267 O\n0.292673 0.820649 0.929364 O\n0.292505 0.320578 0.429393 O\n0.325137 0.596698 0.653274 O\n0.325184 0.096728 0.153299 O\n0.671674 0.399412 0.350589 O\n0.671941 0.899439 0.850579 O\n0.723573 0.168714 0.081294 O\n0.723573 0.668706 0.581287 O\n0.816193 0.447733 0.802303 O\n0.816180 0.947702 0.302287 O\n0.882256 0.643948 0.106078 O\n0.882140 0.143906 0.606084 O\n0.256449 0.373230 0.683817 O\n0.256486 0.873235 0.183825 O\n0.256504 0.566178 0.876754 O\n0.256472 0.066160 0.376767 O\n0.303769 0.101706 0.949182 O\n0.303802 0.601706 0.449164 O\n0.303820 0.300844 0.148295 O\n0.303775 0.800818 0.648310 O\n0.721596 0.695029 0.858516 O\n0.721513 0.195008 0.358525 O\n0.721581 0.891485 0.054979 O\n0.721517 0.391461 0.554990 O\n0.702438 0.446534 0.113655 O\n0.702389 0.946483 0.613671 O\n0.702415 0.636376 0.303493 O\n0.702450 0.136305 0.803506 O\n",
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],
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"volume": 673.4803577936093,
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"formula_full": "Mn2 Sn6 P8 O32",
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"energy": -358.46096824,
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},
{
"id": "mp-1226655",
"created_at": "2022-09-04T14:44:29.161669Z",
"structure_string": "Ce1 B2 Ru2 Rh1\n1.0\n2.810129 -4.744408 0.000000\n2.810129 4.744408 0.000000\n0.000000 0.000000 3.004278\nCe B Ru Rh\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.671709 0.328291 0.000000 B\n0.328291 0.671709 0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.500000 Rh\n",
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"Ru",
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],
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"density": 9.675784653080736,
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"formula_full": "Ce1 B2 Ru2 Rh1",
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"energy": -48.74801596,
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},
{
"id": "mp-756838",
"created_at": "2022-09-04T14:44:28.493863Z",
"structure_string": "Mn3 Cr3 Sb2 O16\n1.0\n5.898918 0.005888 0.044289\n-2.944357 5.104185 -0.000302\n0.071118 0.040474 9.242141\nMn Cr Sb O\n3 3 2 16\ndirect\n0.659548 0.829923 0.209309 Mn\n0.831018 0.663526 0.712850 Mn\n0.830979 0.167461 0.712831 Mn\n0.165764 0.827810 0.215995 Cr\n0.167017 0.338507 0.214196 Cr\n0.336717 0.168331 0.713192 Cr\n0.331388 0.665484 0.492541 Sb\n0.662628 0.331045 0.991889 Sb\n0.162332 0.833531 0.599407 O\n0.040966 0.521937 0.342287 O\n0.340880 0.671992 0.107245 O\n0.995864 0.995904 0.300572 O\n0.987919 0.993889 0.809738 O\n0.162238 0.328721 0.599320 O\n0.484460 0.959880 0.336823 O\n0.485186 0.525547 0.336974 O\n0.328506 0.163639 0.098294 O\n0.668654 0.834390 0.601399 O\n0.526902 0.487018 0.838475 O\n0.527046 0.039988 0.838444 O\n0.678840 0.339505 0.609203 O\n0.831812 0.666433 0.100074 O\n0.961841 0.480814 0.834802 O\n0.831495 0.164930 0.099862 O\n",
"nsites": 24,
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],
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"energy": -190.12416375,
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"spacegroup": 8
},
{
"id": "mp-759023",
"created_at": "2022-09-04T14:44:27.108381Z",
"structure_string": "Li16 Mn16 F48\n1.0\n-6.139209 6.139209 6.196351\n6.139209 -6.139209 6.196351\n6.139209 6.139209 -6.196351\nLi Mn F\n16 16 48\ndirect\n0.748643 0.871965 0.371365 Li\n0.375000 0.625000 0.250000 Li\n0.621965 0.750600 0.623322 Li\n0.875000 0.625000 0.250000 Li\n0.750000 0.250000 0.500000 Li\n0.375000 0.625000 0.750000 Li\n0.250000 0.750000 0.500000 Li\n0.127278 0.998643 0.376678 Li\n0.249400 0.872722 0.871365 Li\n0.375000 0.125000 0.750000 Li\n0.500600 0.377278 0.628635 Li\n0.622722 0.251357 0.123322 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.128035 0.499400 0.876678 Li\n0.001357 0.378035 0.128635 Li\n0.744669 0.744669 0.000000 Mn\n0.375000 0.125000 0.250000 Mn\n0.494669 0.994669 0.500000 Mn\n0.633392 0.521681 0.365914 Mn\n0.594233 0.982521 0.865914 Mn\n0.732521 0.366608 0.888289 Mn\n0.271681 0.405767 0.388289 Mn\n0.875000 0.125000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.478319 0.844233 0.111711 Mn\n0.017479 0.883392 0.611711 Mn\n0.155767 0.267479 0.634086 Mn\n0.116608 0.728319 0.134086 Mn\n0.005331 0.505331 0.500000 Mn\n0.875000 0.125000 0.750000 Mn\n0.255331 0.255331 0.000000 Mn\n0.799743 0.726829 0.385114 F\n0.782543 0.715336 0.618231 F\n0.290583 0.757261 0.344921 F\n0.556640 0.082587 0.345511 F\n0.579746 0.760972 0.779342 F\n0.650977 0.941026 0.647510 F\n0.293517 0.003467 0.352490 F\n0.054339 0.709417 0.466678 F\n0.507261 0.662340 0.966678 F\n0.981630 0.800404 0.220658 F\n0.737076 0.211129 0.654489 F\n0.832587 0.987076 0.025946 F\n0.788871 0.443360 0.525946 F\n0.412340 0.945661 0.655079 F\n0.408284 0.835370 0.885114 F\n0.465336 0.347105 0.432793 F\n0.835689 0.217457 0.932793 F\n0.753467 0.900977 0.209951 F\n0.058974 0.706483 0.709951 F\n0.550404 0.829746 0.318774 F\n0.239028 0.018370 0.818774 F\n0.097105 0.164311 0.381769 F\n0.164630 0.049743 0.572914 F\n0.273171 0.658284 0.072914 F\n0.476829 0.591716 0.427086 F\n0.585370 0.200257 0.927086 F\n0.652895 0.085689 0.118231 F\n0.199596 0.420254 0.181226 F\n0.510972 0.231630 0.681226 F\n0.691026 0.543517 0.790049 F\n0.996532 0.349023 0.290049 F\n0.284664 0.902895 0.067207 F\n0.914311 0.032543 0.567207 F\n0.341716 0.414630 0.614886 F\n0.337660 0.304339 0.844921 F\n0.917413 0.262924 0.474054 F\n0.961129 0.806640 0.974054 F\n0.012924 0.038871 0.845511 F\n0.768370 0.449596 0.279342 F\n0.695661 0.540583 0.033322 F\n0.242739 0.587660 0.533322 F\n0.456483 0.246533 0.147510 F\n0.099023 0.308974 0.852490 F\n0.170254 0.489028 0.720658 F\n0.193360 0.167413 0.154489 F\n0.459417 0.492739 0.155079 F\n0.967457 0.534664 0.881769 F\n0.950257 0.523171 0.114886 F\n",
"nsites": 80,
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"elements": [
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"density": 3.380928975934651,
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"volume": 934.1590796201106,
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"formula_full": "Li16 Mn16 F48",
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},
{
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