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{
"id": "mp-1087242",
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"structure_string": "Ce16 Se32\n1.0\n12.019971 -12.019971 0.000000\n12.019969 12.019969 0.000242\n-12.019795 0.000176 17.338130\nCe Se\n16 32\ndirect\n0.519147 0.325913 0.356074 Ce\n0.836928 0.030161 0.356075 Ce\n0.413072 0.719839 0.143925 Ce\n0.730853 0.424087 0.143926 Ce\n0.836927 0.325913 0.356074 Ce\n0.519146 0.030161 0.356075 Ce\n0.730854 0.719839 0.143925 Ce\n0.413073 0.424087 0.143926 Ce\n0.969838 0.163067 0.643921 Ce\n0.674082 0.480856 0.643921 Ce\n0.575918 0.269144 0.856079 Ce\n0.280162 0.586933 0.856079 Ce\n0.674082 0.163067 0.643921 Ce\n0.969839 0.480856 0.643921 Ce\n0.280161 0.269144 0.856079 Ce\n0.575918 0.586933 0.856079 Ce\n0.552515 0.447513 0.500017 Se\n0.947487 0.052488 0.499986 Se\n0.302513 0.697512 0.000014 Se\n0.697485 0.302487 -0.000017 Se\n0.947502 0.447513 0.500017 Se\n0.552499 0.052488 0.499986 Se\n0.697501 0.697512 0.000014 Se\n0.302498 0.302487 -0.000017 Se\n0.576682 0.433059 0.153363 Se\n0.576682 0.720281 0.153364 Se\n0.673318 0.029719 0.346636 Se\n0.673318 0.316941 0.346637 Se\n0.279707 0.423318 0.846636 Se\n0.566928 0.423318 0.846636 Se\n0.683072 0.326682 0.653364 Se\n0.970293 0.326682 0.653364 Se\n0.799126 0.584874 0.169765 Se\n0.370639 0.584874 0.169765 Se\n0.879361 0.165126 0.330235 Se\n0.450874 0.165126 0.330235 Se\n0.415122 0.629351 0.830245 Se\n0.415111 0.200847 0.830222 Se\n0.834889 0.549153 0.669778 Se\n0.834878 0.120649 0.669755 Se\n0.407175 0.375000 0.250000 Se\n0.842827 0.875000 0.250000 Se\n0.407173 0.875000 0.250000 Se\n0.842825 0.375000 0.250000 Se\n0.125006 0.157177 0.750010 Se\n0.624996 0.592823 0.749990 Se\n0.625004 0.157177 0.750010 Se\n0.124994 0.592823 0.749990 Se\n",
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{
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"created_at": "2022-09-04T14:48:10.193861Z",
"structure_string": "Sn2 Pt2 N8 Cl12\n1.0\n4.858217 -5.838297 0.000000\n4.858217 5.838297 0.000000\n0.000000 0.000000 12.264521\nSn Pt N Cl\n2 2 8 12\ndirect\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.147260 0.102563 0.122396 N\n0.852740 0.897437 0.877604 N\n0.352740 0.397437 0.622396 N\n0.397437 0.352740 0.377604 N\n0.647260 0.602563 0.377604 N\n0.602563 0.647260 0.622396 N\n0.102563 0.147260 0.877604 N\n0.897437 0.852740 0.122396 N\n0.825903 0.174097 0.386381 Cl\n0.174097 0.825903 0.613619 Cl\n0.674097 0.325903 0.886381 Cl\n0.325903 0.674097 0.113619 Cl\n0.823247 0.631135 0.107209 Cl\n0.176753 0.368865 0.892791 Cl\n0.676753 0.868865 0.607209 Cl\n0.868865 0.676753 0.392791 Cl\n0.323247 0.131135 0.392791 Cl\n0.131135 0.323247 0.607209 Cl\n0.631135 0.823247 0.892791 Cl\n0.368865 0.176753 0.107209 Cl\n",
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},
{
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"structure_string": "Nb12 Ge4\n1.0\n3.982433 -6.679299 0.000000\n3.982433 6.679299 0.000000\n0.000000 0.000000 5.402121\nNb Ge\n12 4\ndirect\n0.658498 0.333529 0.245669 Nb\n0.333529 0.658498 0.245669 Nb\n0.333529 0.658498 0.754331 Nb\n0.658498 0.333529 0.754331 Nb\n0.244257 0.000414 0.500000 Nb\n0.000414 0.244257 0.500000 Nb\n0.746827 0.746827 0.500000 Nb\n0.762418 0.005440 0.000000 Nb\n0.005440 0.762418 0.000000 Nb\n0.249981 0.249981 0.000000 Nb\n0.608218 0.999071 0.500000 Nb\n0.999071 0.608218 0.500000 Nb\n0.386652 0.386652 0.500000 Ge\n0.400397 0.996955 0.000000 Ge\n0.996955 0.400397 0.000000 Ge\n0.615327 0.615327 0.000000 Ge\n",
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{
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"structure_string": "Na8 Ga4 Cu4 F28\n1.0\n3.711319 6.283398 0.000000\n-3.711319 6.283398 0.000000\n0.000000 4.408228 12.233545\nNa Ga Cu F\n8 4 4 28\ndirect\n0.280764 0.214084 0.247474 Na\n0.214084 0.280764 0.747474 Na\n0.269337 0.730663 0.250000 Na\n0.785916 0.719236 0.252526 Na\n0.500000 0.500000 0.500000 Na\n0.719236 0.785915 0.752526 Na\n0.730663 0.269337 0.750000 Na\n0.500000 0.500000 0.000000 Na\n0.255391 0.744609 0.750000 Ga\n0.744609 0.255391 0.250000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.981585 0.114563 0.324801 F\n0.299084 0.951411 0.449265 F\n0.912088 0.506833 0.656420 F\n0.585235 0.099161 0.345448 F\n0.099539 0.719202 0.465206 F\n0.700916 0.048589 0.550735 F\n0.900461 0.280798 0.534794 F\n0.719202 0.099539 0.965206 F\n0.506833 0.912088 0.156420 F\n0.048589 0.700916 0.050735 F\n0.493167 0.087912 0.843580 F\n0.018415 0.885437 0.675199 F\n0.280798 0.900461 0.034794 F\n0.099161 0.585235 0.845448 F\n0.276197 0.315047 0.531841 F\n0.684953 0.723803 0.968159 F\n0.900839 0.414765 0.154552 F\n0.491706 0.600581 0.825930 F\n0.600581 0.491706 0.325930 F\n0.885437 0.018415 0.175199 F\n0.723803 0.684953 0.468159 F\n0.399419 0.508294 0.674070 F\n0.087912 0.493167 0.343580 F\n0.315047 0.276197 0.031841 F\n0.414765 0.900839 0.654552 F\n0.508294 0.399419 0.174070 F\n0.951411 0.299084 0.949265 F\n0.114563 0.981585 0.824801 F\n",
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{
"id": "mp-1202067",
"created_at": "2022-09-04T14:48:10.423164Z",
"structure_string": "Ba16 Mo8 O24 F52\n1.0\n8.734494 0.000000 0.000000\n0.000000 11.802668 0.000000\n0.000000 0.000000 16.298004\nBa Mo O F\n16 8 24 52\ndirect\n0.487254 0.500000 0.816058 Ba\n0.512746 0.500000 0.183942 Ba\n0.012746 0.000000 0.316058 Ba\n0.987254 0.000000 0.683942 Ba\n0.247729 0.320496 0.604001 Ba\n0.752271 0.320496 0.395999 Ba\n0.252271 0.179504 0.104001 Ba\n0.747729 0.179504 0.895999 Ba\n0.752271 0.679504 0.395999 Ba\n0.247729 0.679504 0.604001 Ba\n0.747729 0.820496 0.895999 Ba\n0.252271 0.820496 0.104001 Ba\n0.012417 0.500000 0.814367 Ba\n0.987583 0.500000 0.185633 Ba\n0.487583 0.000000 0.314367 Ba\n0.512417 0.000000 0.685633 Ba\n0.245093 0.159160 0.839258 Mo\n0.754907 0.159160 0.160742 Mo\n0.254907 0.340840 0.339258 Mo\n0.745093 0.340840 0.660742 Mo\n0.754907 0.840840 0.160742 Mo\n0.245093 0.840840 0.839258 Mo\n0.745093 0.659160 0.660742 Mo\n0.254907 0.659160 0.339258 Mo\n0.752123 0.000000 0.548993 O\n0.247877 0.000000 0.451007 O\n0.747877 0.500000 0.048993 O\n0.252123 0.500000 0.951007 O\n0.045136 0.149612 0.825049 O\n0.954864 0.149612 0.174951 O\n0.454864 0.350388 0.325049 O\n0.545136 0.350388 0.674951 O\n0.954864 0.850388 0.174951 O\n0.045136 0.850388 0.825049 O\n0.545136 0.649612 0.674951 O\n0.454864 0.649612 0.325049 O\n0.265841 0.191195 0.941666 O\n0.734159 0.191195 0.058334 O\n0.234159 0.308805 0.441666 O\n0.765841 0.308805 0.558334 O\n0.734159 0.808805 0.058334 O\n0.265841 0.808805 0.941666 O\n0.765841 0.691195 0.558334 O\n0.234159 0.691195 0.441666 O\n0.285590 0.000000 0.839975 O\n0.714410 0.000000 0.160025 O\n0.214410 0.500000 0.339975 O\n0.785590 0.500000 0.660025 O\n0.747985 0.000000 0.795449 F\n0.252015 0.000000 0.204551 F\n0.752015 0.500000 0.295449 F\n0.247985 0.500000 0.704551 F\n0.253637 0.323968 0.805827 F\n0.746363 0.323968 0.194173 F\n0.246363 0.176032 0.305827 F\n0.753637 0.176032 0.694173 F\n0.746363 0.676032 0.194173 F\n0.253637 0.676032 0.805827 F\n0.753637 0.823968 0.694173 F\n0.246363 0.823968 0.305827 F\n0.250273 0.130414 0.702660 F\n0.749727 0.130414 0.297340 F\n0.249727 0.369586 0.202660 F\n0.750273 0.369586 0.797340 F\n0.749727 0.869586 0.297340 F\n0.250273 0.869586 0.702660 F\n0.750273 0.630414 0.797340 F\n0.249727 0.630414 0.202660 F\n0.974315 0.328638 0.692722 F\n0.025685 0.328638 0.307278 F\n0.525685 0.171362 0.192722 F\n0.474315 0.171362 0.807278 F\n0.025685 0.671362 0.307278 F\n0.974315 0.671362 0.692722 F\n0.474315 0.828638 0.807278 F\n0.525685 0.828638 0.192722 F\n0.453575 0.145089 0.556956 F\n0.546425 0.145089 0.443044 F\n0.046425 0.354911 0.056956 F\n0.953575 0.354911 0.943044 F\n0.546425 0.854911 0.443044 F\n0.453575 0.854911 0.556956 F\n0.953575 0.645089 0.943044 F\n0.046425 0.645089 0.056956 F\n0.052227 0.140345 0.555133 F\n0.947773 0.140345 0.444867 F\n0.447773 0.359655 0.055133 F\n0.552227 0.359655 0.944867 F\n0.947773 0.859655 0.444867 F\n0.052227 0.859655 0.555133 F\n0.552227 0.640345 0.944867 F\n0.447773 0.640345 0.055133 F\n0.408244 0.500000 0.536368 F\n0.591756 0.500000 0.463632 F\n0.091756 0.000000 0.036368 F\n0.908244 0.000000 0.963632 F\n0.570562 0.000000 0.951422 F\n0.429438 0.000000 0.048578 F\n0.929438 0.500000 0.451422 F\n0.070562 0.500000 0.548578 F\n",
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{
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{
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"structure_string": "La1 Cu2 Se1 O2\n1.0\n4.018100 0.000000 0.000000\n0.000000 4.018100 0.000000\n0.000000 0.000000 12.058340\nLa Cu Se O\n1 2 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.500000 0.500000 0.180523 Cu\n0.500000 0.500000 0.819477 Cu\n0.500000 0.500000 0.000000 Se\n0.500000 0.500000 0.671478 O\n0.500000 0.500000 0.328522 O\n",
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"elements": [
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],
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"formula_full": "La1 Cu2 Se1 O2",
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},
{
"id": "mp-1177673",
"created_at": "2022-09-04T14:48:09.105586Z",
"structure_string": "Li6 Fe4 P4 C4 O28\n1.0\n6.462443 0.000000 0.000000\n0.071494 9.416983 0.000000\n0.062205 4.635956 9.018815\nLi Fe P C O\n6 4 4 4 28\ndirect\n0.261617 0.330706 0.563686 Li\n0.253129 0.831045 0.067206 Li\n0.033719 0.484427 0.234206 Li\n0.966281 0.515573 0.765794 Li\n0.746871 0.168955 0.932794 Li\n0.738383 0.669294 0.436314 Li\n0.747587 0.740030 0.930827 Fe\n0.744173 0.229590 0.436691 Fe\n0.255827 0.770410 0.563309 Fe\n0.252413 0.259970 0.069173 Fe\n0.243759 0.648421 0.931147 P\n0.247917 0.153127 0.425895 P\n0.752083 0.846873 0.574105 P\n0.756241 0.351579 0.068853 P\n0.762316 0.335937 0.625395 C\n0.752150 0.830855 0.129669 C\n0.247850 0.169145 0.870331 C\n0.237684 0.664063 0.374605 C\n0.742950 0.936402 0.990387 O\n0.755549 0.440394 0.485392 O\n0.247846 0.139368 0.762162 O\n0.748121 0.187528 0.651652 O\n0.218799 0.629096 0.268221 O\n0.759344 0.681866 0.152017 O\n0.062506 0.745362 0.952890 O\n0.437511 0.733263 0.948924 O\n0.063925 0.257300 0.434507 O\n0.437168 0.242578 0.445157 O\n0.749256 0.856448 0.721341 O\n0.238662 0.980282 0.551926 O\n0.770104 0.360664 0.216740 O\n0.228879 0.474173 0.060589 O\n0.771121 0.525827 0.939411 O\n0.229896 0.639336 0.783260 O\n0.761338 0.019718 0.448074 O\n0.250744 0.143552 0.278659 O\n0.562832 0.757422 0.554843 O\n0.936075 0.742700 0.565493 O\n0.937494 0.254638 0.047110 O\n0.562489 0.266737 0.051076 O\n0.240656 0.318134 0.847983 O\n0.781201 0.370904 0.731779 O\n0.251879 0.812472 0.348348 O\n0.752154 0.860632 0.237838 O\n0.244451 0.559606 0.514608 O\n0.257050 0.063598 0.009613 O\n",
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],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.677369994456272,
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"formula_full": "Li6 Fe4 P4 C4 O28",
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{
"id": "mp-1202896",
"created_at": "2022-09-04T14:48:09.118549Z",
"structure_string": "Fe4 Mo4 H4 Se4 O28\n1.0\n2.785082 10.081185 0.000000\n-2.785082 10.081185 0.000000\n0.000000 9.192193 10.253300\nFe Mo H Se O\n4 4 4 4 28\ndirect\n0.615797 0.917178 0.377671 Fe\n0.082822 0.384203 0.122329 Fe\n0.384203 0.082822 0.622329 Fe\n0.917178 0.615797 0.877671 Fe\n0.041551 0.750112 0.409464 Mo\n0.249888 0.958449 0.090536 Mo\n0.958449 0.249888 0.590536 Mo\n0.750112 0.041551 0.909464 Mo\n0.764926 0.296327 0.268273 H\n0.703673 0.235074 0.231727 H\n0.235074 0.703673 0.731727 H\n0.296327 0.764926 0.768273 H\n0.228106 0.523025 0.176151 Se\n0.476975 0.771894 0.323849 Se\n0.771894 0.476975 0.823849 Se\n0.523025 0.228106 0.676151 Se\n0.838249 0.161751 0.250000 O\n0.161752 0.838249 0.750000 O\n0.004107 0.865677 0.485202 O\n0.134323 0.995893 0.014798 O\n0.995893 0.134323 0.514798 O\n0.865677 0.004107 0.985202 O\n0.301532 0.698468 0.250000 O\n0.698468 0.301532 0.750000 O\n0.233269 0.426503 0.496993 O\n0.573497 0.766731 0.003007 O\n0.766731 0.573497 0.503007 O\n0.426503 0.233269 0.996993 O\n0.702927 0.920961 0.474872 O\n0.079039 0.297073 0.025128 O\n0.297073 0.079039 0.525128 O\n0.920961 0.702927 0.974872 O\n0.984401 0.728280 0.284161 O\n0.271720 0.015599 0.215839 O\n0.015599 0.271720 0.715839 O\n0.728280 0.984401 0.784161 O\n0.477724 0.254442 0.253862 O\n0.745558 0.522276 0.246138 O\n0.522276 0.745558 0.746138 O\n0.254442 0.477724 0.753862 O\n0.103100 0.448203 0.214923 O\n0.551797 0.896900 0.285077 O\n0.896900 0.551797 0.785077 O\n0.448203 0.103100 0.714923 O\n",
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"density": 3.9655823463144704,
"density_atomic": 0.076420424413607,
"volume": 575.7623088019072,
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"formula_full": "Fe4 Mo4 H4 Se4 O28",
"formula_reduced": "FeMoHSeO7",
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"energy": -313.72292095,
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{
"id": "mp-636320",
"created_at": "2022-09-04T14:48:09.131919Z",
"structure_string": "Ti1 Ga1 Fe2\n1.0\n0.000000 2.900801 2.900801\n2.900801 0.000000 2.900801\n2.900801 2.900801 0.000000\nTi Ga Fe\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n",
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],
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"density": 7.798866127311298,
"density_atomic": 0.08193626937071724,
"volume": 48.81842962488525,
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"formula_full": "Ti1 Ga1 Fe2",
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{
"id": "mp-1247582",
"created_at": "2022-09-04T14:48:07.430805Z",
"structure_string": "Sr1 Ca7 Ti3 Mn5 O21\n1.0\n7.930131 -0.034641 0.054316\n-0.033893 7.818560 -0.039260\n0.052060 -0.039612 7.796618\nSr Ca Ti Mn O\n1 7 3 5 21\ndirect\n0.244861 0.267135 0.250944 Sr\n0.266433 0.299203 0.724675 Ca\n0.220013 0.726539 0.278005 Ca\n0.242977 0.704773 0.741483 Ca\n0.773016 0.264964 0.280230 Ca\n0.707266 0.279509 0.744517 Ca\n0.730581 0.742062 0.259326 Ca\n0.739196 0.731872 0.732325 Ca\n0.028051 0.983478 0.985606 Ti\n0.001636 0.997961 0.521763 Ti\n0.495151 0.990495 0.985331 Ti\n0.986043 0.503935 0.021717 Mn\n0.994623 0.499481 0.514923 Mn\n0.509803 0.002188 0.467139 Mn\n0.493083 0.503503 0.994892 Mn\n0.499701 0.508152 0.493479 Mn\n0.967226 0.975051 0.762571 O\n0.006161 0.485948 0.267188 O\n0.993034 0.516468 0.770020 O\n0.581270 0.050002 0.189919 O\n0.592585 0.991840 0.766782 O\n0.496685 0.541242 0.744975 O\n0.257503 0.954710 0.977601 O\n0.221487 0.003813 0.419784 O\n0.244564 0.534752 0.015111 O\n0.257836 0.493919 0.499380 O\n0.794370 0.985679 0.429557 O\n0.732174 0.459686 0.035652 O\n0.739302 0.516566 0.489885 O\n0.984204 0.188911 0.079684 O\n0.994275 0.247458 0.535679 O\n0.955703 0.790419 0.085554 O\n0.022956 0.746577 0.515298 O\n0.450537 0.258185 0.951872 O\n0.506643 0.259801 0.508336 O\n0.535101 0.749082 0.025523 O\n0.483953 0.744642 0.433274 O\n",
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],
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"formula_full": "Sr1 Ca7 Ti3 Mn5 O21",
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}