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{
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{
"id": "mp-758435",
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"structure_string": "Li8 Cu4 Si4 O16\n1.0\n4.967327 0.000000 0.000000\n0.000000 6.331118 0.000000\n0.000000 0.000000 10.806517\nLi Cu Si O\n8 4 4 16\ndirect\n0.705946 0.870143 0.090212 Li\n0.204045 0.118032 0.165356 Li\n0.704045 0.618032 0.334644 Li\n0.205946 0.370143 0.409788 Li\n0.794054 0.870143 0.590212 Li\n0.295955 0.118032 0.665356 Li\n0.795955 0.618032 0.834644 Li\n0.294054 0.370143 0.909788 Li\n0.714487 0.370530 0.084741 Cu\n0.214487 0.870530 0.415259 Cu\n0.785513 0.370530 0.584741 Cu\n0.285513 0.870530 0.915259 Cu\n0.196157 0.615706 0.166677 Si\n0.696157 0.115706 0.333323 Si\n0.303843 0.615706 0.666677 Si\n0.803843 0.115706 0.833323 Si\n0.302566 0.829969 0.094433 O\n0.297778 0.401262 0.093533 O\n0.863480 0.616937 0.168282 O\n0.808333 0.119134 0.188731 O\n0.308333 0.619134 0.311269 O\n0.363480 0.116937 0.331718 O\n0.797778 0.901262 0.406467 O\n0.802566 0.329969 0.405567 O\n0.197434 0.829969 0.594433 O\n0.202222 0.401262 0.593533 O\n0.636520 0.616937 0.668282 O\n0.691667 0.119134 0.688731 O\n0.191667 0.619134 0.811269 O\n0.136520 0.116937 0.831718 O\n0.702222 0.901262 0.906467 O\n0.697434 0.329969 0.905567 O\n",
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},
{
"id": "mp-1205629",
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"structure_string": "Cs3 Fe1 F6\n1.0\n0.000000 4.804693 4.804693\n4.804693 0.000000 4.804693\n4.804693 4.804693 0.000000\nCs Fe F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Fe\n0.794769 0.205231 0.205231 F\n0.205231 0.794769 0.794769 F\n0.205231 0.794769 0.205231 F\n0.794769 0.205231 0.794769 F\n0.205231 0.205231 0.794769 F\n0.794769 0.794769 0.205231 F\n",
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"formula_full": "Cs3 Fe1 F6",
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"energy": -51.64207119,
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{
"id": "mp-1228869",
"created_at": "2022-09-04T14:48:06.318933Z",
"structure_string": "Ba10 Bi2 Pb8 O30\n1.0\n3.072617 21.922340 0.000000\n-3.072617 21.922340 0.000000\n0.000000 0.880625 6.158883\nBa Bi Pb O\n10 2 8 30\ndirect\n0.351279 0.351279 0.145000 Ba\n0.549628 0.549628 0.943498 Ba\n0.950333 0.950333 0.543003 Ba\n0.750063 0.750063 0.748325 Ba\n0.148754 0.148754 0.349593 Ba\n0.450372 0.450372 0.056502 Ba\n0.648721 0.648721 0.855000 Ba\n0.049667 0.049667 0.456997 Ba\n0.851246 0.851246 0.650407 Ba\n0.249937 0.249937 0.251675 Ba\n0.300022 0.300022 0.698828 Bi\n0.699978 0.699978 0.301172 Bi\n0.099642 0.099642 0.902179 Pb\n0.500000 0.500000 0.500000 Pb\n0.900358 0.900358 0.097821 Pb\n0.400559 0.400559 0.600972 Pb\n0.800363 0.800363 0.200388 Pb\n0.199637 0.199637 0.799612 Pb\n0.599441 0.599441 0.399028 Pb\n0.000000 0.000000 0.000000 Pb\n0.142274 0.641900 0.857329 O\n0.344032 0.843594 0.656148 O\n0.742145 0.242240 0.257942 O\n0.540116 0.044403 0.460501 O\n0.942236 0.445908 0.059735 O\n0.156406 0.655968 0.343852 O\n0.358100 0.857726 0.142671 O\n0.757760 0.257855 0.742058 O\n0.554092 0.057764 0.940265 O\n0.955597 0.459884 0.539499 O\n0.641900 0.142274 0.857329 O\n0.843594 0.344032 0.656148 O\n0.242240 0.742145 0.257942 O\n0.044403 0.540116 0.460501 O\n0.445908 0.942236 0.059735 O\n0.655968 0.156406 0.343852 O\n0.857726 0.358100 0.142671 O\n0.257855 0.757760 0.742058 O\n0.057764 0.554092 0.940265 O\n0.459884 0.955597 0.539499 O\n0.349177 0.349177 0.588609 O\n0.749752 0.749752 0.190447 O\n0.150297 0.150297 0.786986 O\n0.549884 0.549884 0.379445 O\n0.949998 0.949998 0.980152 O\n0.250248 0.250248 0.809553 O\n0.650823 0.650823 0.411391 O\n0.050002 0.050002 0.019848 O\n0.450116 0.450116 0.620555 O\n0.849703 0.849703 0.213014 O\n",
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"elements": [
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"formula_full": "Ba10 Bi2 Pb8 O30",
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{
"id": "mp-24798",
"created_at": "2022-09-04T14:48:06.638876Z",
"structure_string": "Rb3 B12 H12 Cl1\n1.0\n4.865342 -5.113239 0.000000\n4.865342 5.113239 0.000000\n-0.508425 0.000000 7.039764\nRb B H Cl\n3 12 12 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.121327 0.839926 0.121327 B\n0.878673 0.160074 0.878673 B\n0.160074 0.878673 0.878673 B\n0.878673 0.878673 0.160074 B\n0.057973 0.057973 0.231551 B\n0.231551 0.057973 0.057973 B\n0.057973 0.231551 0.057973 B\n0.942027 0.768449 0.942027 B\n0.942027 0.942027 0.768449 B\n0.768449 0.942027 0.942027 B\n0.121327 0.121327 0.839926 B\n0.839926 0.121327 0.121327 B\n0.790954 0.790954 0.272273 H\n0.272273 0.790954 0.790954 H\n0.790954 0.272273 0.790954 H\n0.209046 0.727727 0.209046 H\n0.900676 0.900676 0.604138 H\n0.604138 0.900676 0.900676 H\n0.900676 0.604138 0.900676 H\n0.099324 0.395862 0.099324 H\n0.099324 0.099324 0.395862 H\n0.395862 0.099324 0.099324 H\n0.209046 0.209046 0.727727 H\n0.727727 0.209046 0.209046 H\n0.500000 0.500000 0.500000 Cl\n",
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"elements": [
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"density": 2.056007122314881,
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"volume": 350.2656607415006,
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"formula_full": "Rb3 B12 H12 Cl1",
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"energy": -139.85397471000002,
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{
"id": "mp-1234754",
"created_at": "2022-09-04T14:48:06.646312Z",
"structure_string": "Sm3 Mg1 Bi1 Ru4 O14\n1.0\n-5.261298 0.042614 -5.257448\n5.302495 -5.305956 0.001415\n-5.244884 -5.248318 0.026097\nSm Mg Bi Ru O\n3 1 1 4 14\ndirect\n0.240498 0.356075 0.349670 Sm\n0.238124 0.884441 0.350218 Sm\n0.741958 0.369830 0.377016 Sm\n0.264323 0.633287 0.640354 Mg\n0.709248 0.356527 0.884322 Bi\n0.764718 0.882575 0.359151 Ru\n0.242174 0.881871 0.884445 Ru\n0.241582 0.360756 0.884399 Ru\n0.763620 0.882279 0.877535 Ru\n0.498974 0.249503 0.254740 O\n0.037982 0.519055 0.504269 O\n0.930002 0.965573 0.533000 O\n0.489630 0.534311 0.534681 O\n0.491994 0.957872 0.533873 O\n0.078378 0.539152 0.964463 O\n0.500585 0.962583 0.958261 O\n0.502298 0.538141 0.958372 O\n0.600556 0.801127 0.199885 O\n0.993068 0.209567 0.211179 O\n0.991053 0.783548 0.210686 O\n0.416475 0.208832 0.788742 O\n0.002433 0.797926 0.799110 O\n0.001399 0.200171 0.802741 O\n",
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{
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"structure_string": "Hf6 In8\n1.0\n10.348948 0.000000 0.000000\n0.000000 10.348948 0.000000\n0.000000 0.000000 3.116452\nHf In\n6 8\ndirect\n0.500000 0.000000 0.000000 Hf\n0.000000 0.500000 0.000000 Hf\n0.682515 0.182515 0.500000 Hf\n0.317485 0.817485 0.500000 Hf\n0.182515 0.317485 0.500000 Hf\n0.817485 0.682515 0.500000 Hf\n0.555915 0.708266 0.000000 In\n0.444085 0.291734 0.000000 In\n0.055915 0.791734 0.000000 In\n0.944085 0.208266 0.000000 In\n0.291734 0.555915 0.000000 In\n0.708266 0.444085 0.000000 In\n0.208266 0.055915 0.000000 In\n0.791734 0.944085 0.000000 In\n",
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{
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"structure_string": "Ba4 La4 I20\n1.0\n11.492414 0.000000 0.000000\n0.000000 8.907527 0.000000\n0.000000 6.757199 12.925425\nBa La I\n4 4 20\ndirect\n0.468909 0.867516 0.296342 Ba\n0.031091 0.867516 0.796342 Ba\n0.968909 0.132484 0.203658 Ba\n0.531091 0.132484 0.703658 Ba\n0.655397 0.505165 0.138946 La\n0.155397 0.494835 0.361054 La\n0.844603 0.505165 0.638946 La\n0.344603 0.494835 0.861054 La\n0.702283 0.851938 0.146588 I\n0.188057 0.878193 0.175422 I\n0.175938 0.546801 0.013343 I\n0.923771 0.480938 0.244170 I\n0.479494 0.260733 0.075396 I\n0.979494 0.739267 0.424604 I\n0.423771 0.519062 0.255830 I\n0.797717 0.851938 0.646588 I\n0.675938 0.453199 0.486657 I\n0.311943 0.878193 0.675422 I\n0.688057 0.121807 0.324578 I\n0.324062 0.546801 0.513343 I\n0.202283 0.148062 0.353412 I\n0.576229 0.480938 0.744170 I\n0.020506 0.260733 0.575396 I\n0.520506 0.739267 0.924604 I\n0.076229 0.519062 0.755830 I\n0.824062 0.453199 0.986657 I\n0.811943 0.121807 0.824578 I\n0.297717 0.148062 0.853412 I\n",
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{
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"structure_string": "H10 C2 N2 O4\n1.0\n4.723571 0.000000 0.000000\n0.000000 3.906135 0.000000\n0.000000 0.462858 9.170831\nH C N O\n10 2 2 4\ndirect\n0.036500 0.163952 0.583763 H\n0.264095 0.855716 0.524518 H\n0.106914 0.144657 0.401011 H\n0.907269 0.836447 0.495618 H\n0.963500 0.163952 0.083763 H\n0.454558 0.505510 0.770602 H\n0.893086 0.144657 0.901011 H\n0.735905 0.855716 0.024518 H\n0.092731 0.836447 0.995618 H\n0.545442 0.505510 0.270602 H\n0.370687 0.500417 0.189390 C\n0.629313 0.500417 0.689390 C\n0.918912 0.000366 0.999905 N\n0.081088 0.000366 0.499905 N\n0.134694 0.375856 0.232885 O\n0.865306 0.375856 0.732885 O\n0.422156 0.619780 0.060807 O\n0.577844 0.619780 0.560807 O\n",
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{
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"structure_string": "Zr8 Pb8 O20\n1.0\n6.289506 0.000000 0.000000\n0.000000 8.081641 -0.027814\n0.000000 -0.034185 12.330557\nZr Pb O\n8 8 20\ndirect\n0.199647 0.248837 0.106142 Zr\n0.296936 0.750933 0.106121 Zr\n0.203242 0.750892 0.606358 Zr\n0.300174 0.248856 0.606304 Zr\n0.796936 0.249067 0.393879 Zr\n0.699647 0.751163 0.393858 Zr\n0.703242 0.249108 0.893642 Zr\n0.800174 0.751144 0.893696 Zr\n0.185866 0.949835 0.343041 Pb\n0.203594 0.537902 0.333348 Pb\n0.314130 0.949906 0.843017 Pb\n0.296649 0.537994 0.833344 Pb\n0.685866 0.050165 0.156959 Pb\n0.703594 0.462098 0.166652 Pb\n0.814130 0.050094 0.656983 Pb\n0.796649 0.462006 0.666656 Pb\n0.947419 0.236004 0.007949 O\n0.026380 0.232606 0.502727 O\n0.052883 0.764041 0.992290 O\n0.973158 0.767483 0.497130 O\n0.022038 0.265495 0.249738 O\n0.219688 0.496976 0.630658 O\n0.219620 0.003947 0.648757 O\n0.280359 0.003958 0.148758 O\n0.280284 0.496974 0.130693 O\n0.477934 0.265480 0.749728 O\n0.552883 0.235959 0.507710 O\n0.473158 0.232517 0.002870 O\n0.447419 0.763996 0.492051 O\n0.526380 0.767394 0.997273 O\n0.522038 0.734505 0.250262 O\n0.719688 0.503024 0.869342 O\n0.719620 0.996053 0.851243 O\n0.780359 0.996042 0.351242 O\n0.780284 0.503026 0.369307 O\n0.977934 0.734520 0.750272 O\n",
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{
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{
"id": "mp-1304518",
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"structure_string": "Li10 Mn4 Fe6 O20\n1.0\n-1.109407 5.113572 -0.118917\n0.655975 -0.137060 14.313787\n5.137018 0.133788 0.037153\nLi Mn Fe O\n10 4 6 20\ndirect\n0.241457 0.250573 0.247798 Li\n0.754420 0.748010 0.754006 Li\n0.693105 0.208017 0.005072 Li\n0.190860 0.700762 0.517701 Li\n0.809525 0.300344 0.485215 Li\n0.309517 0.791453 0.996845 Li\n0.893884 0.389285 0.988384 Li\n0.411900 0.885922 0.490510 Li\n0.589259 0.113567 0.510797 Li\n0.108171 0.614717 0.003834 Li\n0.347442 0.345863 0.752742 Mn\n0.867887 0.845740 0.249157 Mn\n0.131832 0.154389 0.751957 Mn\n0.653859 0.653161 0.249062 Mn\n0.003395 0.501561 0.501938 Fe\n0.446464 0.446825 0.245058 Fe\n0.551271 0.554015 0.752729 Fe\n0.499913 0.000106 0.000445 Fe\n0.955469 0.944649 0.746403 Fe\n0.044371 0.055100 0.254368 Fe\n0.681031 0.427832 0.607520 O\n0.155456 0.926702 0.126046 O\n0.844693 0.074153 0.874569 O\n0.308442 0.567447 0.366378 O\n0.224360 0.463419 0.868190 O\n0.750661 0.967165 0.372864 O\n0.249136 0.033686 0.628032 O\n0.759699 0.528328 0.150111 O\n0.013444 0.262310 0.865469 O\n0.579422 0.778354 0.355508 O\n0.422917 0.221732 0.647485 O\n0.986696 0.738240 0.134092 O\n0.342407 0.119830 0.107831 O\n0.872792 0.623007 0.602664 O\n0.144341 0.378753 0.392856 O\n0.657591 0.880994 0.892909 O\n0.558403 0.330367 0.106579 O\n0.078169 0.833401 0.600462 O\n0.923082 0.167683 0.399150 O\n0.443259 0.672539 0.897262 O\n",
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{
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"structure_string": "Sr16 C8 N20\n1.0\n13.028210 0.000000 -0.309609\n0.000000 7.100832 0.000000\n-1.203652 0.000000 7.173408\nSr C N\n16 8 20\ndirect\n0.039355 0.769909 0.007477 Sr\n0.960645 0.269909 0.492523 Sr\n0.960645 0.230091 0.992523 Sr\n0.039355 0.730091 0.507477 Sr\n0.171819 0.094166 0.767985 Sr\n0.828181 0.594166 0.732015 Sr\n0.828181 0.905834 0.232015 Sr\n0.171819 0.405834 0.267985 Sr\n0.389148 0.159111 0.529286 Sr\n0.610852 0.659111 0.970714 Sr\n0.610852 0.840889 0.470714 Sr\n0.389148 0.340889 0.029286 Sr\n0.677925 0.176684 0.849617 Sr\n0.322075 0.676685 0.650383 Sr\n0.322075 0.823315 0.150383 Sr\n0.677925 0.323315 0.349617 Sr\n0.136296 0.492139 0.781804 C\n0.863704 0.992139 0.718196 C\n0.863704 0.507861 0.218196 C\n0.136296 0.007861 0.281804 C\n0.534804 0.481610 0.616341 C\n0.465196 0.981610 0.883659 C\n0.465196 0.518390 0.383659 C\n0.534804 0.018390 0.116341 C\n0.794032 0.085442 0.576808 N\n0.205968 0.585442 0.923192 N\n0.205968 0.914558 0.423192 N\n0.794032 0.414558 0.076808 N\n0.030226 0.477369 0.787057 N\n0.969774 0.977369 0.712943 N\n0.969774 0.522631 0.212943 N\n0.030226 0.022631 0.287057 N\n0.170497 0.420614 0.623420 N\n0.829503 0.920614 0.876580 N\n0.829503 0.579386 0.376580 N\n0.170497 0.079386 0.123420 N\n0.638350 0.509465 0.642785 N\n0.361650 0.009465 0.857215 N\n0.361650 0.490535 0.357215 N\n0.638350 0.990535 0.142785 N\n0.478995 0.432228 0.746129 N\n0.521005 0.932228 0.753871 N\n0.521005 0.567772 0.253871 N\n0.478995 0.067772 0.246129 N\n",
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]
}