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"results": [
{
"id": "mp-1105535",
"created_at": "2022-09-04T14:39:30.508344Z",
"structure_string": "Ba4 P14 Br2\n1.0\n6.962774 0.000000 0.000000\n0.000000 6.384208 0.000000\n0.000000 1.238847 11.990576\nBa P Br\n4 14 2\ndirect\n0.750000 0.288386 0.046378 Ba\n0.250000 0.711614 0.953622 Ba\n0.750000 0.067649 0.647660 Ba\n0.250000 0.932351 0.352340 Ba\n0.750000 0.494897 0.448120 P\n0.250000 0.505103 0.551880 P\n0.750000 0.830739 0.223575 P\n0.250000 0.169261 0.776425 P\n0.750000 0.831638 0.405421 P\n0.250000 0.168362 0.594579 P\n0.506554 0.625528 0.197730 P\n0.006554 0.374472 0.802270 P\n0.493446 0.374472 0.802270 P\n0.993446 0.625528 0.197730 P\n0.580823 0.359907 0.314073 P\n0.080823 0.640093 0.685927 P\n0.419177 0.640093 0.685927 P\n0.919177 0.359907 0.314073 P\n0.750000 0.844921 0.914494 Br\n0.250000 0.155079 0.085506 Br\n",
"nsites": 20,
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"formula_full": "Ba4 P14 Br2",
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"updated_at": "2021-11-28T01:34:25.044000Z",
"spacegroup": 11
},
{
"id": "mp-1105530",
"created_at": "2022-09-04T14:42:48.967725Z",
"structure_string": "K2 Zn2 B2 H8 Cl4\n1.0\n6.185391 0.000000 0.000000\n0.000000 6.879814 0.000000\n0.000000 1.584716 7.888152\nK Zn B H Cl\n2 2 2 8 4\ndirect\n0.250000 0.508547 0.746225 K\n0.750000 0.491453 0.253775 K\n0.250000 0.973214 0.338089 Zn\n0.750000 0.026786 0.661911 Zn\n0.250000 0.196265 0.101737 B\n0.750000 0.803735 0.898263 B\n0.250000 0.371294 0.102338 H\n0.750000 0.628706 0.897662 H\n0.079355 0.131103 0.177253 H\n0.579355 0.868897 0.822747 H\n0.920645 0.868897 0.822747 H\n0.420645 0.131103 0.177253 H\n0.250000 0.140733 0.967488 H\n0.750000 0.859267 0.032512 H\n0.250000 0.037866 0.601528 Cl\n0.750000 0.962134 0.398472 Cl\n0.250000 0.647759 0.335783 Cl\n0.750000 0.352241 0.664217 Cl\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"B",
"H",
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],
"chemical_system": "B-Cl-H-K-Zn",
"density": 1.88234171212473,
"density_atomic": 0.05362328052770941,
"volume": 335.6750990029161,
"volume_molar": 11.230459421236091,
"formula_full": "K2 Zn2 B2 H8 Cl4",
"formula_reduced": "KZnB(H2Cl)2",
"formula_anonymous": "ABCD2E4",
"energy": -68.2490465,
"energy_per_atom": -3.791613694444445,
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"band_gap": 4.885,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.407000Z",
"spacegroup": 11
},
{
"id": "mp-1105528",
"created_at": "2022-09-04T14:39:06.877871Z",
"structure_string": "Pr5 As2 Cl1 O10\n1.0\n2.891480 6.317689 0.000000\n-2.891480 6.317689 0.000000\n0.000000 4.116406 8.246483\nPr As Cl O\n5 2 1 10\ndirect\n0.000000 0.000000 0.000000 Pr\n0.252237 0.252237 0.129253 Pr\n0.747763 0.747763 0.870747 Pr\n0.499763 0.499763 0.708034 Pr\n0.500237 0.500237 0.291966 Pr\n0.215353 0.215353 0.609422 As\n0.784647 0.784647 0.390578 As\n0.000000 0.000000 0.500000 Cl\n0.866732 0.374181 0.083799 O\n0.374181 0.866732 0.083799 O\n0.133268 0.625819 0.916201 O\n0.625819 0.133268 0.916201 O\n0.359003 0.359003 0.603296 O\n0.640997 0.640997 0.396704 O\n0.092925 0.623832 0.246473 O\n0.623832 0.092925 0.246473 O\n0.907075 0.376168 0.753527 O\n0.376168 0.907075 0.753527 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"As",
"Cl",
"O"
],
"chemical_system": "As-Cl-O-Pr",
"density": 5.78615729677251,
"density_atomic": 0.05974413884751584,
"volume": 301.2847845366247,
"volume_molar": 10.079885451810142,
"formula_full": "Pr5 As2 Cl1 O10",
"formula_reduced": "Pr5As2ClO10",
"formula_anonymous": "AB2C5D10",
"energy": -142.29773317,
"energy_per_atom": -7.905429620555555,
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"updated_at": "2021-11-28T01:34:26.909000Z",
"spacegroup": 12
},
{
"id": "mp-1105527",
"created_at": "2022-09-04T14:43:16.510890Z",
"structure_string": "Zn2 Cu4 Ge2 S8\n1.0\n6.208843 0.000000 0.000000\n0.000000 6.538239 0.000000\n0.000000 0.000000 7.469871\nZn Cu Ge S\n2 4 2 8\ndirect\n0.998571 0.153102 0.500000 Zn\n0.498571 0.846898 0.000000 Zn\n0.507266 0.327528 0.747674 Cu\n0.507266 0.327528 0.252326 Cu\n0.007266 0.672472 0.752326 Cu\n0.007266 0.672472 0.247674 Cu\n0.499164 0.829412 0.500000 Ge\n0.999164 0.170588 0.000000 Ge\n0.864867 0.819632 0.500000 S\n0.364867 0.180368 0.000000 S\n0.378669 0.155447 0.500000 S\n0.878669 0.844553 0.000000 S\n0.876599 0.339591 0.754607 S\n0.876599 0.339591 0.245393 S\n0.376599 0.660409 0.745393 S\n0.376599 0.660409 0.254607 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ge",
"S"
],
"chemical_system": "Cu-Ge-S-Zn",
"density": 4.308538527043799,
"density_atomic": 0.05276372045563164,
"volume": 303.23866213062445,
"volume_molar": 11.413411920154386,
"formula_full": "Zn2 Cu4 Ge2 S8",
"formula_reduced": "ZnCu2GeS4",
"formula_anonymous": "ABC2D4",
"energy": -72.39314367,
"energy_per_atom": -4.524571479375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:15.443000Z",
"spacegroup": 31
},
{
"id": "mp-1105522",
"created_at": "2022-09-04T14:44:27.232736Z",
"structure_string": "Co4 Bi12\n1.0\n9.180909 0.000000 0.000000\n0.000000 4.146519 0.000000\n0.000000 0.000000 11.288978\nCo Bi\n4 12\ndirect\n0.087923 0.250000 0.478328 Co\n0.587923 0.250000 0.021672 Co\n0.912077 0.750000 0.521672 Co\n0.412077 0.750000 0.978328 Co\n0.410032 0.250000 0.823041 Bi\n0.910032 0.250000 0.676959 Bi\n0.589968 0.750000 0.176959 Bi\n0.089968 0.750000 0.323041 Bi\n0.304267 0.250000 0.105177 Bi\n0.804267 0.250000 0.394823 Bi\n0.695733 0.750000 0.894823 Bi\n0.195733 0.750000 0.605177 Bi\n0.378166 0.250000 0.412227 Bi\n0.878166 0.250000 0.087773 Bi\n0.621834 0.750000 0.587773 Bi\n0.121834 0.750000 0.912227 Bi\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "Bi-Co",
"density": 10.600581998072151,
"density_atomic": 0.03723025522909259,
"volume": 429.75799928164946,
"volume_molar": 16.17539477756295,
"formula_full": "Co4 Bi12",
"formula_reduced": "CoBi3",
"formula_anonymous": "AB3",
"energy": -74.35493184,
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"updated_at": "2021-11-28T01:36:42.006000Z",
"spacegroup": 62
},
{
"id": "mp-1105518",
"created_at": "2022-09-04T14:47:01.297189Z",
"structure_string": "Ca4 Cr2 Os2 O12\n1.0\n4.598783 0.000000 1.628202\n0.000000 5.411549 0.000000\n5.296506 0.000000 12.263150\nCa Cr Os O\n4 2 2 12\ndirect\n0.464098 0.554191 0.257329 Ca\n0.964098 0.945809 0.757329 Ca\n0.535902 0.445809 0.742671 Ca\n0.035902 0.054191 0.242671 Ca\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.083593 0.711569 0.577579 O\n0.583593 0.788431 0.077579 O\n0.916407 0.288431 0.422421 O\n0.416407 0.211569 0.922421 O\n0.317356 0.726826 0.934528 O\n0.817356 0.773174 0.434528 O\n0.682644 0.273174 0.065472 O\n0.182644 0.226826 0.565472 O\n0.041150 0.454599 0.173930 O\n0.541150 0.045401 0.673930 O\n0.958850 0.545401 0.826070 O\n0.458850 0.954599 0.326070 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Cr",
"Os",
"O"
],
"chemical_system": "Ca-Cr-O-Os",
"density": 5.374714448488206,
"density_atomic": 0.07736364790443864,
"volume": 258.51935038927405,
"volume_molar": 7.784199586139845,
"formula_full": "Ca4 Cr2 Os2 O12",
"formula_reduced": "Ca2CrOsO6",
"formula_anonymous": "ABC2D6",
"energy": -154.12003409,
"energy_per_atom": -7.706001704499999,
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"updated_at": "2021-11-28T01:37:54.572000Z",
"spacegroup": 14
},
{
"id": "mp-1105511",
"created_at": "2022-09-04T14:47:26.162712Z",
"structure_string": "Er2 Cr2 Te2 O12\n1.0\n-2.594764 -4.494302 0.000001\n-2.594798 4.494321 -0.000002\n-0.000005 0.000008 -9.696493\nEr Cr Te O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.333324 0.666662 0.250000 Cr\n0.666676 0.333338 0.750000 Cr\n0.333379 0.666689 0.750000 Te\n0.666621 0.333311 0.250000 Te\n0.363029 0.352572 0.138502 O\n0.647393 0.010450 0.138502 O\n0.989517 0.636936 0.138502 O\n0.636971 0.647428 0.861498 O\n0.352607 0.989550 0.861498 O\n0.010483 0.363064 0.861498 O\n0.647393 0.636943 0.361498 O\n0.363029 0.010457 0.361498 O\n0.989517 0.352581 0.361498 O\n0.352607 0.363057 0.638502 O\n0.636971 0.989543 0.638502 O\n0.010483 0.647419 0.638502 O\n",
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"volume": 226.15623376626922,
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"formula_full": "Er2 Cr2 Te2 O12",
"formula_reduced": "ErCrTeO6",
"formula_anonymous": "ABCD6",
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"updated_at": "2021-11-28T01:38:05.426000Z",
"spacegroup": 163
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{
"id": "mp-1105510",
"created_at": "2022-09-04T14:39:38.644779Z",
"structure_string": "Mn4 Cr2 Sb2 O12\n1.0\n5.306461 0.000676 -0.029397\n0.000719 5.456843 0.004658\n0.005970 0.006566 7.685541\nMn Cr Sb O\n4 2 2 12\ndirect\n0.987943 0.947565 0.252294 Mn\n0.012029 0.052397 0.747725 Mn\n0.488159 0.552032 0.752018 Mn\n0.511864 0.447977 0.247992 Mn\n0.000042 0.499956 0.499970 Cr\n0.499950 0.000008 0.999971 Cr\n0.499999 0.999988 0.499990 Sb\n0.999974 0.499994 0.000000 Sb\n0.189947 0.808527 0.561444 O\n0.689536 0.690659 0.061318 O\n0.810074 0.191457 0.438571 O\n0.310455 0.309398 0.938690 O\n0.187113 0.805460 0.933535 O\n0.686752 0.694403 0.433491 O\n0.812842 0.194543 0.066469 O\n0.313300 0.305586 0.566535 O\n0.620116 0.943075 0.748350 O\n0.120524 0.556872 0.248258 O\n0.379874 0.056958 0.251639 O\n0.879508 0.443143 0.751738 O\n",
"nsites": 20,
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"density": 5.665204365680684,
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"formula_full": "Mn4 Cr2 Sb2 O12",
"formula_reduced": "Mn2CrSbO6",
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"updated_at": "2021-11-28T01:34:28.755000Z",
"spacegroup": 14
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{
"id": "mp-1105501",
"created_at": "2022-09-04T14:41:48.492056Z",
"structure_string": "Dy12 Rh4\n1.0\n0.000000 0.000000 6.255324\n7.140850 0.000000 0.000000\n0.000000 9.532853 0.000000\nDy Rh\n12 4\ndirect\n0.330511 0.677793 0.062849 Dy\n0.169489 0.177793 0.437151 Dy\n0.669489 0.322207 0.562849 Dy\n0.830511 0.822207 0.937151 Dy\n0.669489 0.322207 0.937151 Dy\n0.830511 0.822207 0.562849 Dy\n0.330511 0.677793 0.437151 Dy\n0.169489 0.177793 0.062849 Dy\n0.866459 0.531229 0.250000 Dy\n0.633541 0.031229 0.250000 Dy\n0.133541 0.468771 0.750000 Dy\n0.366459 0.968771 0.750000 Dy\n0.061012 0.882411 0.250000 Rh\n0.438988 0.382411 0.250000 Rh\n0.938988 0.117589 0.750000 Rh\n0.561012 0.617589 0.750000 Rh\n",
"nsites": 16,
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"density": 9.209517289704213,
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"formula_full": "Dy12 Rh4",
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"spacegroup": 62
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{
"id": "mp-1105500",
"created_at": "2022-09-04T14:39:27.712152Z",
"structure_string": "Ba4 Ge12\n1.0\n-3.962700 3.962700 6.466136\n3.962700 -3.962700 6.466136\n3.962700 3.962700 -6.466136\nBa Ge\n4 12\ndirect\n0.826205 0.826205 0.000000 Ba\n0.173795 0.173795 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.340019 0.000000 0.340019 Ge\n0.659981 0.000000 0.659981 Ge\n0.000000 0.659981 0.659981 Ge\n0.000000 0.340019 0.340019 Ge\n0.220400 0.220400 0.636744 Ge\n0.583656 0.583656 0.363256 Ge\n0.220400 0.583656 0.000000 Ge\n0.583656 0.220400 0.000000 Ge\n0.779600 0.779600 0.363256 Ge\n0.416344 0.416344 0.636744 Ge\n0.779600 0.416344 0.000000 Ge\n0.416344 0.779600 0.000000 Ge\n",
"nsites": 16,
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"elements": [
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{
"id": "mp-11055",
"created_at": "2022-09-04T14:39:10.616967Z",
"structure_string": "Cs16 Sn16\n1.0\n-6.179782 6.179782 10.106670\n6.179782 -6.179782 10.106670\n6.179782 6.179782 -10.106670\nCs Sn\n16 16\ndirect\n0.379002 0.879002 0.258003 Cs\n0.629002 0.870998 0.000000 Cs\n0.870998 0.629002 0.000000 Cs\n0.620998 0.120998 0.741997 Cs\n0.370998 0.370998 0.241997 Cs\n0.120998 0.379002 0.500000 Cs\n0.879002 0.620998 0.500000 Cs\n0.129002 0.129002 0.758003 Cs\n0.625000 0.234545 0.109545 Cs\n0.984545 0.375000 0.109545 Cs\n0.265455 0.875000 0.890455 Cs\n0.125000 0.515455 0.890455 Cs\n0.125000 0.015455 0.390455 Cs\n0.765455 0.875000 0.390455 Cs\n0.484545 0.375000 0.609545 Cs\n0.625000 0.734545 0.609545 Cs\n0.093112 0.758886 0.457289 Sn\n0.864176 0.198402 0.457289 Sn\n0.741114 0.406888 0.542711 Sn\n0.156888 0.114176 0.165774 Sn\n0.948402 0.991114 0.834226 Sn\n0.508886 0.551598 0.165774 Sn\n0.385824 0.343112 0.834226 Sn\n0.301598 0.635824 0.542711 Sn\n0.656888 0.491114 0.042711 Sn\n0.885824 0.051598 0.042711 Sn\n0.008886 0.843112 0.957289 Sn\n0.593112 0.135824 0.334226 Sn\n0.801598 0.258886 0.665774 Sn\n0.241114 0.698402 0.334226 Sn\n0.364176 0.906888 0.665774 Sn\n0.448402 0.614176 0.957289 Sn\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Cs",
"Sn"
],
"chemical_system": "Cs-Sn",
"density": 4.33004092608208,
"density_atomic": 0.02072695914780454,
"volume": 1543.8830062725112,
"volume_molar": 29.054627439828206,
"formula_full": "Cs16 Sn16",
"formula_reduced": "CsSn",
"formula_anonymous": "AB",
"energy": -88.01873856,
"energy_per_atom": -2.75058558,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.01873856,
"band_gap": 0.7471999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013041,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.468000Z",
"spacegroup": 142
},
{
"id": "mp-1105499",
"created_at": "2022-09-04T14:46:32.631722Z",
"structure_string": "Lu10 Te4 Au4\n1.0\n3.917910 -7.621403 0.000000\n3.917910 7.621403 0.000000\n0.000000 0.000000 7.826932\nLu Te Au\n10 4 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.784100 0.540217 0.160750 Lu\n0.459783 0.215900 0.839250 Lu\n0.959783 0.715900 0.660750 Lu\n0.284100 0.040217 0.339250 Lu\n0.215900 0.459783 0.839250 Lu\n0.540217 0.784100 0.160750 Lu\n0.040217 0.284100 0.339250 Lu\n0.715900 0.959783 0.660750 Lu\n0.208404 0.791596 0.000000 Te\n0.708404 0.291596 0.500000 Te\n0.791596 0.208404 0.000000 Te\n0.291596 0.708404 0.500000 Te\n0.863421 0.863421 0.365117 Au\n0.136579 0.136579 0.634883 Au\n0.636579 0.636579 0.865117 Au\n0.363421 0.363421 0.134883 Au\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Lu",
"Te",
"Au"
],
"chemical_system": "Au-Lu-Te",
"density": 10.827895155904054,
"density_atomic": 0.03850894020943073,
"volume": 467.4239255120257,
"volume_molar": 15.638292633473188,
"formula_full": "Lu10 Te4 Au4",
"formula_reduced": "Lu5(TeAu)2",
"formula_anonymous": "A2B2C5",
"energy": -88.32069421,
"energy_per_atom": -4.906705233888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.32069421,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0346358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.020000Z",
"spacegroup": 64
}
]
}