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{
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{
"id": "mp-1078680",
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"structure_string": "Mg2 Si2 Sb4\n1.0\n-3.222201 3.222201 5.971606\n3.222201 -3.222201 5.971606\n3.222201 3.222201 -5.971606\nMg Si Sb\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.875000 0.404921 0.029921 Sb\n0.375000 0.845079 0.970079 Sb\n0.154921 0.125000 0.529921 Sb\n0.595079 0.625000 0.470079 Sb\n",
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{
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"structure_string": "Li12 V4 O4 F24\n1.0\n5.203710 0.000000 0.000000\n0.000000 5.216010 0.000000\n0.000000 0.000000 16.127375\nLi V O F\n12 4 4 24\ndirect\n0.200783 0.491518 0.999594 Li\n0.233016 0.991369 0.876408 Li\n0.235067 0.468595 0.255346 Li\n0.264933 0.531405 0.755346 Li\n0.266984 0.008631 0.376408 Li\n0.299217 0.508482 0.499594 Li\n0.700783 0.008482 0.000406 Li\n0.733016 0.508631 0.123592 Li\n0.735067 0.031405 0.744654 Li\n0.764933 0.968595 0.244654 Li\n0.766984 0.491369 0.623592 Li\n0.799217 0.991518 0.500406 Li\n0.245457 0.004165 0.624433 V\n0.254543 0.995835 0.124433 V\n0.745457 0.495835 0.375567 V\n0.754543 0.504165 0.875567 V\n0.013717 0.339792 0.390898 O\n0.486283 0.660208 0.890898 O\n0.513717 0.160208 0.609102 O\n0.986283 0.839792 0.109102 O\n0.042974 0.261697 0.556695 F\n0.096205 0.331449 0.862346 F\n0.080755 0.241638 0.699478 F\n0.124551 0.342532 0.123276 F\n0.136223 0.086454 0.241097 F\n0.213332 0.878521 0.508954 F\n0.286668 0.121479 0.008954 F\n0.363777 0.913546 0.741097 F\n0.375449 0.657468 0.623276 F\n0.419245 0.758362 0.199478 F\n0.403795 0.668551 0.362346 F\n0.457026 0.738303 0.056695 F\n0.542974 0.238303 0.443305 F\n0.596205 0.168551 0.137654 F\n0.580755 0.258362 0.300522 F\n0.624551 0.157468 0.876724 F\n0.636223 0.413546 0.758903 F\n0.713332 0.621479 0.491046 F\n0.786668 0.378521 0.991046 F\n0.863777 0.586454 0.258903 F\n0.875449 0.842532 0.376724 F\n0.919245 0.741638 0.800522 F\n0.903795 0.831449 0.637654 F\n0.957026 0.761697 0.943305 F\n",
"nsites": 44,
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"volume": 437.7389434613056,
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"formula_full": "Li12 V4 O4 F24",
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"updated_at": "2021-11-28T01:34:57.968000Z",
"spacegroup": 19
},
{
"id": "mp-755693",
"created_at": "2022-09-04T14:40:52.500760Z",
"structure_string": "Li3 Fe3 F12\n1.0\n4.089936 -6.305796 0.000000\n4.089936 6.305796 0.000000\n-5.632236 0.000000 4.976802\nLi Fe F\n3 3 12\ndirect\n0.285131 0.018399 0.285131 Li\n0.285131 0.285131 0.018399 Li\n0.018399 0.285131 0.285131 Li\n0.926392 0.401172 0.926392 Fe\n0.926392 0.926392 0.401172 Fe\n0.401172 0.926392 0.926392 Fe\n0.969102 0.169472 0.692755 F\n0.692755 0.169472 0.969102 F\n0.969102 0.692755 0.169472 F\n0.184955 0.596515 0.596515 F\n0.425788 0.176218 0.176218 F\n0.596515 0.596515 0.184955 F\n0.176218 0.176218 0.425788 F\n0.176218 0.425788 0.176218 F\n0.596515 0.184955 0.596515 F\n0.692755 0.969102 0.169472 F\n0.169472 0.692755 0.969102 F\n0.169472 0.969102 0.692755 F\n",
"nsites": 18,
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"elements": [
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"density": 2.693141897197391,
"density_atomic": 0.07011900063687553,
"volume": 256.7064538357641,
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"formula_full": "Li3 Fe3 F12",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:34:57.767000Z",
"spacegroup": 160
},
{
"id": "mp-1227658",
"created_at": "2022-09-04T14:40:52.505380Z",
"structure_string": "Ba1 Sr3 Ag4\n1.0\n0.000000 4.919967 0.000000\n0.053173 0.000000 6.451079\n8.370457 0.000000 0.068371\nBa Sr Ag\n1 3 4\ndirect\n0.250000 0.870609 0.679233 Ba\n0.250000 0.631304 0.179878 Sr\n0.750000 0.133809 0.315979 Sr\n0.750000 0.367746 0.822005 Sr\n0.250000 0.376633 0.531593 Ag\n0.250000 0.125039 0.039512 Ag\n0.750000 0.616330 0.459374 Ag\n0.750000 0.878530 0.972426 Ag\n",
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"density": 5.19852727972244,
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"volume": 265.6528500691983,
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"formula_full": "Ba1 Sr3 Ag4",
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"updated_at": "2021-11-28T01:35:00.884000Z",
"spacegroup": 6
},
{
"id": "mp-1202875",
"created_at": "2022-09-04T14:40:52.511060Z",
"structure_string": "Cu4 H20 N8 Cl12\n1.0\n14.596739 0.000000 0.000000\n0.000000 5.677110 0.000000\n0.000000 0.000000 7.142773\nCu H N Cl\n4 20 8 12\ndirect\n0.953937 0.250000 0.351906 Cu\n0.453937 0.250000 0.148094 Cu\n0.046063 0.750000 0.648094 Cu\n0.546063 0.750000 0.851906 Cu\n0.068621 0.102474 0.098111 H\n0.568621 0.397526 0.401889 H\n0.931379 0.602474 0.901889 H\n0.431379 0.897526 0.598111 H\n0.931379 0.897526 0.901889 H\n0.431379 0.602474 0.598111 H\n0.068621 0.397526 0.098111 H\n0.568621 0.102474 0.401889 H\n0.168944 0.400039 0.350127 H\n0.668944 0.099961 0.149873 H\n0.831056 0.900039 0.649873 H\n0.331056 0.599961 0.850127 H\n0.831056 0.599961 0.649873 H\n0.331056 0.900039 0.850127 H\n0.168944 0.099961 0.350127 H\n0.668944 0.400039 0.149873 H\n0.214416 0.250000 0.164180 H\n0.714416 0.250000 0.335820 H\n0.785584 0.750000 0.835820 H\n0.285584 0.750000 0.664180 H\n0.071666 0.250000 0.182841 N\n0.571666 0.250000 0.317159 N\n0.928334 0.750000 0.817159 N\n0.428334 0.750000 0.682841 N\n0.162007 0.250000 0.266411 N\n0.662007 0.250000 0.233589 N\n0.837993 0.750000 0.733589 N\n0.337993 0.750000 0.766411 N\n0.039186 0.250000 0.622382 Cl\n0.539186 0.250000 0.877618 Cl\n0.960814 0.750000 0.377618 Cl\n0.460814 0.750000 0.122382 Cl\n0.878436 0.250000 0.067959 Cl\n0.378436 0.250000 0.432041 Cl\n0.121564 0.750000 0.932041 Cl\n0.621564 0.750000 0.567959 Cl\n0.819635 0.250000 0.528599 Cl\n0.319635 0.250000 0.971401 Cl\n0.180365 0.750000 0.471401 Cl\n0.680365 0.750000 0.028599 Cl\n",
"nsites": 44,
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"N",
"Cl"
],
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"volume": 591.9022626255651,
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"formula_full": "Cu4 H20 N8 Cl12",
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"energy": -201.58422397,
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},
{
"id": "mp-1185910",
"created_at": "2022-09-04T14:40:52.545205Z",
"structure_string": "Mg2 Os6\n1.0\n2.769005 -4.796058 0.000000\n2.769005 4.796058 0.000000\n0.000000 0.000000 4.424961\nMg Os\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.169955 0.339909 0.250000 Os\n0.169955 0.830045 0.250000 Os\n0.660091 0.830045 0.250000 Os\n0.339909 0.169955 0.750000 Os\n0.830045 0.169955 0.750000 Os\n0.830045 0.660091 0.750000 Os\n",
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{
"id": "mp-768179",
"created_at": "2022-09-04T14:40:52.478690Z",
"structure_string": "K3 Fe22 O34\n1.0\n5.803093 -0.002384 0.002982\n-2.903460 5.029104 -0.001230\n0.012058 0.000765 23.513381\nK Fe O\n3 22 34\ndirect\n0.361129 0.680504 0.750539 K\n0.643228 0.401097 0.249851 K\n0.926193 0.083193 0.250109 K\n0.168776 0.832677 0.896196 Fe\n0.168953 0.832201 0.603871 Fe\n0.330867 0.671436 0.170928 Fe\n0.332554 0.665866 0.025620 Fe\n0.331734 0.671496 0.329185 Fe\n0.168912 0.336674 0.896107 Fe\n0.168903 0.336381 0.603879 Fe\n0.331605 0.665984 0.474178 Fe\n0.999978 0.999424 0.000475 Fe\n0.999126 0.000559 0.499350 Fe\n0.665433 0.832603 0.603737 Fe\n0.665423 0.832849 0.896314 Fe\n0.337065 0.168816 0.104194 Fe\n0.337362 0.168799 0.395730 Fe\n0.668569 0.333953 0.672894 Fe\n0.831237 0.663660 0.103935 Fe\n0.668768 0.335052 0.827467 Fe\n0.667107 0.332773 0.974487 Fe\n0.831477 0.663741 0.396005 Fe\n0.667030 0.333630 0.525365 Fe\n0.831518 0.168532 0.395797 Fe\n0.831397 0.168636 0.104161 Fe\n0.157472 0.843296 0.442375 O\n0.158222 0.843006 0.057581 O\n0.025908 0.512846 0.646937 O\n0.026418 0.513301 0.853197 O\n0.345507 0.646064 0.250043 O\n0.156258 0.312757 0.442528 O\n0.999987 0.999013 0.144226 O\n0.000554 0.999106 0.355707 O\n0.001042 0.000656 0.857245 O\n0.000777 0.000032 0.642864 O\n0.334187 0.667260 0.557027 O\n0.333729 0.667029 0.942962 O\n0.156054 0.312230 0.057217 O\n0.490160 0.977842 0.853727 O\n0.489936 0.977387 0.646436 O\n0.312185 0.156240 0.556087 O\n0.312439 0.156287 0.943643 O\n0.490293 0.512009 0.646371 O\n0.489971 0.512601 0.853623 O\n0.510135 0.490773 0.353437 O\n0.509144 0.491140 0.146424 O\n0.686497 0.843662 0.442595 O\n0.687140 0.844334 0.057277 O\n0.516385 0.032093 0.350234 O\n0.666966 0.333286 0.442345 O\n0.658353 0.329654 0.750166 O\n0.666964 0.333319 0.057605 O\n0.515931 0.032119 0.149843 O\n0.844133 0.687176 0.943668 O\n0.844740 0.687851 0.556130 O\n0.969638 0.485567 0.149170 O\n0.970346 0.485945 0.350961 O\n0.844628 0.157715 0.556345 O\n0.844329 0.156670 0.943631 O\n",
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{
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"structure_string": "Eu8 B8 O20\n1.0\n5.367696 0.000000 0.000000\n0.000000 7.770669 0.000000\n0.000000 0.608950 11.951540\nEu B O\n8 8 20\ndirect\n0.409256 0.877207 0.838486 Eu\n0.590744 0.122793 0.161514 Eu\n0.909256 0.122793 0.661514 Eu\n0.090744 0.877207 0.338486 Eu\n0.949126 0.616814 0.633518 Eu\n0.050874 0.383186 0.366482 Eu\n0.449126 0.383186 0.866482 Eu\n0.550874 0.616814 0.133518 Eu\n0.449998 0.339019 0.584239 B\n0.550002 0.660981 0.415761 B\n0.949998 0.660981 0.915761 B\n0.050002 0.339019 0.084239 B\n0.427398 0.839704 0.594353 B\n0.572602 0.160296 0.405647 B\n0.927398 0.160296 0.905647 B\n0.072602 0.839704 0.094353 B\n0.206787 0.892056 0.639780 O\n0.793213 0.107944 0.360220 O\n0.706787 0.107944 0.860220 O\n0.293213 0.892056 0.139780 O\n0.648763 0.857849 0.648702 O\n0.351237 0.142151 0.351298 O\n0.148763 0.142151 0.851298 O\n0.851237 0.857849 0.148702 O\n0.099511 0.754578 0.992534 O\n0.900489 0.245422 0.007466 O\n0.599511 0.245422 0.507466 O\n0.400489 0.754578 0.492534 O\n0.197390 0.355206 0.571257 O\n0.802610 0.644794 0.428743 O\n0.697390 0.644794 0.928743 O\n0.302610 0.355206 0.071257 O\n0.091393 0.599024 0.831072 O\n0.908607 0.400976 0.168928 O\n0.591393 0.400976 0.668928 O\n0.408607 0.599024 0.331072 O\n",
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{
"id": "mp-1236116",
"created_at": "2022-09-04T14:40:52.494123Z",
"structure_string": "Ba2 Li1 Tb1 Ir1 O6\n1.0\n5.372293 0.193511 3.417697\n1.973054 5.002061 3.418069\n0.272929 0.193382 6.362772\nBa Li Tb Ir O\n2 1 1 1 6\ndirect\n0.252633 0.252861 0.252861 Ba\n0.711659 0.711625 0.711625 Ba\n0.870516 0.871678 0.871678 Li\n0.495217 0.495407 0.495407 Tb\n0.010401 0.010509 0.010509 Ir\n0.243911 0.766929 0.766929 O\n0.241618 0.766295 0.241420 O\n0.766584 0.244484 0.767006 O\n0.241618 0.241420 0.766295 O\n0.766446 0.241576 0.241576 O\n0.766584 0.767006 0.244484 O\n",
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"formula_full": "Ba2 Li1 Tb1 Ir1 O6",
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"structure_string": "Mn16 P12 O48\n1.0\n6.319502 0.000000 0.000000\n0.000000 9.998644 0.000000\n0.000000 0.000000 15.219651\nMn P O\n16 12 48\ndirect\n0.855087 0.566152 0.381658 Mn\n0.855087 0.566152 0.118342 Mn\n0.833905 0.159917 0.397015 Mn\n0.833905 0.159917 0.102985 Mn\n0.666095 0.659917 0.897015 Mn\n0.666095 0.659917 0.602985 Mn\n0.644913 0.066152 0.881658 Mn\n0.644913 0.066152 0.618342 Mn\n0.355087 0.933848 0.381658 Mn\n0.355087 0.933848 0.118342 Mn\n0.333905 0.340083 0.397015 Mn\n0.333905 0.340083 0.102985 Mn\n0.166095 0.840083 0.897015 Mn\n0.166095 0.840083 0.602985 Mn\n0.144913 0.433848 0.881658 Mn\n0.144913 0.433848 0.618342 Mn\n0.012381 0.402615 0.250000 P\n0.147764 0.135014 0.567196 P\n0.147764 0.135014 0.932804 P\n0.352236 0.635014 0.067196 P\n0.352236 0.635014 0.432804 P\n0.487619 0.902615 0.750000 P\n0.512381 0.097385 0.250000 P\n0.647764 0.364986 0.567196 P\n0.647764 0.364986 0.932804 P\n0.852236 0.864986 0.067196 P\n0.852236 0.864986 0.432804 P\n0.987619 0.597385 0.750000 P\n0.895523 0.789206 0.521133 O\n0.895523 0.789206 0.978867 O\n0.909593 0.354000 0.162351 O\n0.836308 0.467274 0.940179 O\n0.836308 0.467274 0.559821 O\n0.803497 0.759343 0.362918 O\n0.803497 0.759343 0.137082 O\n0.748487 0.627214 0.750000 O\n0.751513 0.127214 0.250000 O\n0.696503 0.259343 0.862918 O\n0.696503 0.259343 0.637082 O\n0.663692 0.967274 0.440179 O\n0.961463 0.040191 0.906788 O\n0.961463 0.040191 0.593212 O\n0.960695 0.555388 0.250000 O\n0.909593 0.354000 0.337649 O\n0.038537 0.959809 0.093212 O\n0.038537 0.959809 0.406788 O\n0.039305 0.444612 0.750000 O\n0.090407 0.646000 0.662351 O\n0.090407 0.646000 0.837649 O\n0.104477 0.210794 0.021133 O\n0.104477 0.210794 0.478867 O\n0.163692 0.532726 0.059821 O\n0.163692 0.532726 0.440179 O\n0.196503 0.240657 0.637082 O\n0.196503 0.240657 0.862918 O\n0.251513 0.372786 0.250000 O\n0.248487 0.872786 0.750000 O\n0.663692 0.967274 0.059821 O\n0.303497 0.740657 0.362918 O\n0.336308 0.032726 0.559821 O\n0.336308 0.032726 0.940179 O\n0.395523 0.710794 0.521133 O\n0.395523 0.710794 0.978867 O\n0.409593 0.146000 0.162351 O\n0.409593 0.146000 0.337649 O\n0.460695 0.944612 0.250000 O\n0.461463 0.459809 0.593212 O\n0.461463 0.459809 0.906788 O\n0.538537 0.540191 0.093212 O\n0.538537 0.540191 0.406788 O\n0.539305 0.055388 0.750000 O\n0.590407 0.854000 0.662351 O\n0.590407 0.854000 0.837649 O\n0.604477 0.289206 0.021133 O\n0.604477 0.289206 0.478867 O\n0.303497 0.740657 0.137082 O\n",
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