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{
"id": "mp-1077267",
"created_at": "2022-09-04T14:48:29.634043Z",
"structure_string": "Er2 Si4\n1.0\n-1.967918 1.967918 7.359558\n1.967918 -1.967918 7.359558\n1.967918 1.967918 -7.359558\nEr Si\n2 4\ndirect\n0.750000 0.250000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.167953 0.667953 0.500000 Si\n0.582047 0.582047 0.000000 Si\n0.332047 0.832047 0.500000 Si\n0.417953 0.417953 0.000000 Si\n",
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{
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"structure_string": "Na1 Cl1 O4\n1.0\n-2.541446 2.541446 3.288260\n2.541446 -2.541446 3.288260\n2.541446 2.541446 -3.288260\nNa Cl O\n1 1 4\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Cl\n0.035194 0.035194 0.330535 O\n0.964806 0.295341 0.000000 O\n0.295341 0.964806 0.000000 O\n0.704659 0.704659 0.669465 O\n",
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},
{
"id": "mp-600221",
"created_at": "2022-09-04T14:48:30.297224Z",
"structure_string": "Fe4 H56 C12 Br12 N4 O8\n1.0\n7.643938 0.000000 0.000000\n0.000000 8.580820 0.000000\n0.000000 0.000000 17.465350\nFe H C Br N O\n4 56 12 12 4 8\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.593292 0.876126 0.766645 H\n0.602289 0.799071 0.519938 H\n0.406708 0.123874 0.233355 H\n0.602289 0.700929 0.019938 H\n0.250000 0.259559 0.631037 H\n0.250000 0.532579 0.221951 H\n0.414588 0.309805 0.280917 H\n0.093292 0.123874 0.233355 H\n0.973215 0.218477 0.690847 H\n0.397711 0.200929 0.480062 H\n0.750000 0.467421 0.778049 H\n0.473215 0.781523 0.309153 H\n0.906708 0.876126 0.766645 H\n0.433803 0.697740 0.968283 H\n0.473215 0.718477 0.809153 H\n0.132313 0.500555 0.134088 H\n0.750000 0.759559 0.868963 H\n0.867687 0.000555 0.365912 H\n0.526785 0.281523 0.190847 H\n0.132313 0.999445 0.634088 H\n0.026785 0.781523 0.309153 H\n0.250000 0.967421 0.721951 H\n0.973215 0.281523 0.190847 H\n0.250000 0.240441 0.131037 H\n0.093292 0.376126 0.733355 H\n0.102289 0.299071 0.980062 H\n0.632313 0.499445 0.865912 H\n0.632313 0.000555 0.365912 H\n0.414588 0.190195 0.780917 H\n0.406708 0.376126 0.733355 H\n0.566197 0.302260 0.031717 H\n0.906708 0.623874 0.266645 H\n0.897711 0.799071 0.519938 H\n0.750000 0.032579 0.278049 H\n0.914588 0.809805 0.219083 H\n0.585412 0.690195 0.719083 H\n0.750000 0.740441 0.368963 H\n0.066197 0.697740 0.968283 H\n0.367687 0.500555 0.134088 H\n0.593292 0.623874 0.266645 H\n0.085412 0.190195 0.780917 H\n0.933803 0.302260 0.031717 H\n0.566197 0.197740 0.531717 H\n0.526785 0.218477 0.690847 H\n0.085412 0.309805 0.280917 H\n0.914588 0.690195 0.719083 H\n0.066197 0.802260 0.468283 H\n0.433803 0.802260 0.468283 H\n0.867687 0.499445 0.865912 H\n0.102289 0.200929 0.480062 H\n0.897711 0.700929 0.019938 H\n0.933803 0.197740 0.531717 H\n0.397711 0.299071 0.980062 H\n0.367687 0.999445 0.634088 H\n0.585412 0.809805 0.219083 H\n0.026785 0.718477 0.809153 H\n0.750000 0.970983 0.333090 C\n0.588028 0.749587 0.774821 C\n0.250000 0.029017 0.666910 C\n0.750000 0.529017 0.833090 C\n0.911972 0.750413 0.274821 C\n0.911972 0.749587 0.774821 C\n0.411972 0.249587 0.725179 C\n0.411972 0.250413 0.225179 C\n0.088028 0.249587 0.725179 C\n0.250000 0.470983 0.166910 C\n0.088028 0.250413 0.225179 C\n0.588028 0.750413 0.274821 C\n0.750000 0.500450 0.604371 Br\n0.750000 0.072427 0.896704 Br\n0.250000 0.000450 0.895629 Br\n0.750000 0.497865 0.081250 Br\n0.750000 0.999550 0.104371 Br\n0.250000 0.502135 0.918750 Br\n0.250000 0.927573 0.103296 Br\n0.250000 0.572427 0.603296 Br\n0.750000 0.427573 0.396704 Br\n0.750000 0.002135 0.581250 Br\n0.250000 0.997865 0.418750 Br\n0.250000 0.499550 0.395629 Br\n0.750000 0.700675 0.816741 N\n0.750000 0.799325 0.316741 N\n0.250000 0.200675 0.683259 N\n0.250000 0.299325 0.183259 N\n0.459658 0.259908 0.520957 O\n0.540342 0.759908 0.979043 O\n0.540342 0.740092 0.479043 O\n0.959658 0.740092 0.479043 O\n0.959658 0.759908 0.979043 O\n0.459658 0.240092 0.020957 O\n0.040342 0.240092 0.020957 O\n0.040342 0.259908 0.520957 O\n",
"nsites": 96,
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"elements": [
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"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Fe-H-N-O",
"density": 2.271149933380595,
"density_atomic": 0.08380076672209737,
"volume": 1145.5742441875036,
"volume_molar": 7.1862597390914145,
"formula_full": "Fe4 H56 C12 Br12 N4 O8",
"formula_reduced": "FeH14C3Br3NO2",
"formula_anonymous": "ABC2D3E3F14",
"energy": -488.8972571500001,
"energy_per_atom": -5.092679761979167,
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"updated_at": "2021-11-28T01:39:49.850000Z",
"spacegroup": 62
},
{
"id": "mp-1201332",
"created_at": "2022-09-04T14:48:30.603467Z",
"structure_string": "Rb8 P8 H24 O32\n1.0\n0.073062 0.000000 -7.023271\n0.000000 -9.200236 0.000000\n-14.776285 0.000000 2.504612\nRb P H O\n8 8 24 32\ndirect\n0.113093 0.656354 0.630403 Rb\n0.386907 0.156354 0.369597 Rb\n0.886907 0.343646 0.369597 Rb\n0.613093 0.843646 0.630403 Rb\n0.907668 0.115799 0.822949 Rb\n0.592332 0.615799 0.177051 Rb\n0.092332 0.884201 0.177051 Rb\n0.407668 0.384201 0.822949 Rb\n0.354648 0.949702 0.986139 P\n0.145352 0.449702 0.013861 P\n0.645352 0.050298 0.013861 P\n0.854648 0.550298 0.986139 P\n0.066793 0.067819 0.558599 P\n0.433207 0.567819 0.441401 P\n0.933207 0.932181 0.441401 P\n0.566793 0.432181 0.558599 P\n0.200069 0.162510 0.005737 H\n0.299931 0.662510 0.994263 H\n0.799931 0.837490 0.994263 H\n0.700069 0.337490 0.005737 H\n0.794512 0.185517 0.574405 H\n0.705488 0.685517 0.425595 H\n0.205488 0.814483 0.425595 H\n0.294512 0.314483 0.574405 H\n0.437781 0.045274 0.808600 H\n0.062219 0.545274 0.191400 H\n0.562219 0.954726 0.191400 H\n0.937781 0.454726 0.808600 H\n0.374577 0.061903 0.705106 H\n0.125423 0.561903 0.294894 H\n0.625423 0.938097 0.294894 H\n0.874577 0.438097 0.705106 H\n0.568730 0.675661 0.825345 H\n0.931270 0.175661 0.174655 H\n0.431270 0.324339 0.174655 H\n0.068730 0.824339 0.825345 H\n0.401016 0.788839 0.824570 H\n0.098984 0.288839 0.175430 H\n0.598984 0.211161 0.175430 H\n0.901016 0.711161 0.824570 H\n0.287281 0.938570 0.883389 O\n0.212719 0.438570 0.116611 O\n0.712719 0.061430 0.116611 O\n0.787281 0.561430 0.883389 O\n0.359351 0.807272 0.038680 O\n0.140649 0.307272 0.961320 O\n0.640649 0.192728 0.961320 O\n0.859351 0.692728 0.038680 O\n0.226378 0.059174 0.032805 O\n0.273622 0.559174 0.967195 O\n0.773622 0.940826 0.967195 O\n0.726378 0.440826 0.032805 O\n0.206047 0.975092 0.623783 O\n0.293953 0.475092 0.376217 O\n0.793953 0.024908 0.376217 O\n0.706047 0.524908 0.623783 O\n0.149290 0.204443 0.520967 O\n0.350710 0.704443 0.479033 O\n0.850710 0.795557 0.479033 O\n0.649290 0.295557 0.520967 O\n0.886839 0.107725 0.607480 O\n0.613161 0.607725 0.392520 O\n0.113161 0.892275 0.392520 O\n0.386839 0.392275 0.607480 O\n0.476807 0.094244 0.756238 O\n0.023193 0.594244 0.243762 O\n0.523193 0.905756 0.243762 O\n0.976807 0.405756 0.756238 O\n0.450276 0.713256 0.787292 O\n0.049724 0.213256 0.212708 O\n0.549724 0.286744 0.212708 O\n0.950276 0.786744 0.787292 O\n",
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"formula_full": "Rb8 P8 H24 O32",
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"energy": -427.69515942,
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"spacegroup": 14
},
{
"id": "mp-1197783",
"created_at": "2022-09-04T14:48:28.634299Z",
"structure_string": "Re4 Bi12 O32\n1.0\n-5.882790 5.882790 5.882790\n5.882790 -5.882790 5.882790\n5.882790 5.882790 -5.882790\nRe Bi O\n4 12 32\ndirect\n0.239589 0.500000 0.000000 Re\n0.000000 0.239589 0.500000 Re\n0.500000 0.000000 0.239589 Re\n0.260411 0.260411 0.260411 Re\n0.749801 0.982525 0.964126 Bi\n0.785675 0.535874 0.518398 Bi\n0.267277 0.981602 0.517475 Bi\n0.518398 0.785675 0.535874 Bi\n0.517475 0.267277 0.981602 Bi\n0.964126 0.749801 0.982525 Bi\n0.981602 0.517475 0.267277 Bi\n0.982525 0.964126 0.749801 Bi\n0.535874 0.518398 0.785675 Bi\n0.750199 0.714325 0.232723 Bi\n0.714325 0.232723 0.750199 Bi\n0.232723 0.750199 0.714325 Bi\n0.065670 0.500000 0.000000 O\n0.000000 0.065670 0.500000 O\n0.500000 0.000000 0.065670 O\n0.434330 0.434330 0.434330 O\n0.192311 0.305066 0.874100 O\n0.318211 0.625900 0.930966 O\n0.387245 0.569034 0.194934 O\n0.930966 0.318211 0.625900 O\n0.194934 0.387245 0.569034 O\n0.874100 0.192311 0.305066 O\n0.569034 0.194934 0.387245 O\n0.305066 0.874100 0.192311 O\n0.625900 0.930966 0.318211 O\n0.307689 0.181789 0.112755 O\n0.181789 0.112755 0.307689 O\n0.112755 0.307689 0.181789 O\n0.566481 0.500000 0.000000 O\n0.000000 0.566481 0.500000 O\n0.500000 0.000000 0.566481 O\n0.933519 0.933519 0.933519 O\n0.750000 0.775316 0.025316 O\n0.724684 0.474684 0.250000 O\n0.474684 0.250000 0.724684 O\n0.250000 0.724684 0.474684 O\n0.025316 0.750000 0.775316 O\n0.775316 0.025316 0.750000 O\n0.250000 0.970338 0.720338 O\n0.529662 0.779662 0.750000 O\n0.779662 0.750000 0.529662 O\n0.750000 0.529662 0.779662 O\n0.720338 0.250000 0.970338 O\n0.970338 0.720338 0.250000 O\n",
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"formula_full": "Re4 Bi12 O32",
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{
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"structure_string": "Bi4 Pb12 S18\n1.0\n2.074328 -6.904373 0.000000\n2.074328 6.904373 0.000000\n0.000000 0.000000 32.198150\nBi Pb S\n4 12 18\ndirect\n0.543031 0.456969 0.116226 Bi\n0.456969 0.543031 0.883774 Bi\n0.456969 0.543031 0.616226 Bi\n0.543031 0.456969 0.383774 Bi\n0.729349 0.270651 0.557405 Pb\n0.270651 0.729349 0.442595 Pb\n0.270651 0.729349 0.057405 Pb\n0.729349 0.270651 0.942595 Pb\n0.073554 0.926446 0.250000 Pb\n0.926446 0.073554 0.750000 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.816545 0.183455 0.174617 Pb\n0.183455 0.816545 0.825383 Pb\n0.183455 0.816545 0.674617 Pb\n0.816545 0.183455 0.325383 Pb\n0.637550 0.362450 0.029123 S\n0.362450 0.637550 0.970877 S\n0.362450 0.637550 0.529123 S\n0.637550 0.362450 0.470877 S\n0.915657 0.084343 0.085148 S\n0.084343 0.915657 0.914852 S\n0.084343 0.915657 0.585148 S\n0.915657 0.084343 0.414852 S\n0.714488 0.285512 0.250000 S\n0.285512 0.714488 0.750000 S\n0.458653 0.541347 0.191047 S\n0.541347 0.458653 0.808953 S\n0.541347 0.458653 0.691047 S\n0.458653 0.541347 0.308953 S\n0.827811 0.172189 0.637928 S\n0.172189 0.827811 0.362072 S\n0.172189 0.827811 0.137928 S\n0.827811 0.172189 0.862072 S\n",
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"spacegroup": 63
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{
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"structure_string": "Ho3 Ga8 Rh3\n1.0\n-2.098125 4.952054 6.124262\n2.098125 -4.952054 6.124262\n2.098125 4.952054 -6.124262\nHo Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Ho\n0.172262 0.172262 0.000000 Ho\n0.827738 0.827738 0.000000 Ho\n0.661102 0.375040 0.286062 Ga\n0.338898 0.624960 0.713938 Ga\n0.088978 0.375040 0.713938 Ga\n0.911022 0.624960 0.286062 Ga\n0.536546 0.164910 0.371636 Ga\n0.463454 0.835090 0.628364 Ga\n0.793274 0.164910 0.628364 Ga\n0.206726 0.835090 0.371636 Ga\n0.000000 0.500000 0.500000 Rh\n0.214690 0.000000 0.214690 Rh\n0.785310 0.000000 0.785310 Rh\n",
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"formula_full": "Ho3 Ga8 Rh3",
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{
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{
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}