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{
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"results": [
{
"id": "mp-504593",
"created_at": "2022-09-04T14:42:44.165491Z",
"structure_string": "Pb8 C4 Cl8 O12\n1.0\n8.267581 0.000000 0.000000\n0.000000 8.267581 0.000000\n0.000000 0.000000 9.028242\nPb C Cl O\n8 4 8 12\ndirect\n0.167263 0.667263 0.258885 Pb\n0.332737 0.167263 0.258885 Pb\n0.667263 0.832737 0.258885 Pb\n0.667263 0.832737 0.741115 Pb\n0.332737 0.167263 0.741115 Pb\n0.832737 0.332737 0.258885 Pb\n0.167263 0.667263 0.741115 Pb\n0.832737 0.332737 0.741115 Pb\n0.323239 0.823239 0.000000 C\n0.176761 0.323239 0.000000 C\n0.823239 0.676761 0.000000 C\n0.676761 0.176761 0.000000 C\n0.000000 0.000000 0.244894 Cl\n0.500000 0.500000 0.755106 Cl\n0.000000 0.000000 0.755106 Cl\n0.500000 0.500000 0.244894 Cl\n0.352315 0.852315 0.500000 Cl\n0.147685 0.352315 0.500000 Cl\n0.852315 0.647685 0.500000 Cl\n0.647685 0.147685 0.500000 Cl\n0.210721 0.710721 0.000000 O\n0.289279 0.210721 0.000000 O\n0.710721 0.789279 0.000000 O\n0.789279 0.289279 0.000000 O\n0.372977 0.872977 0.127813 O\n0.127023 0.372977 0.127813 O\n0.872977 0.627023 0.127813 O\n0.872977 0.627023 0.872187 O\n0.127023 0.372977 0.872187 O\n0.627023 0.127023 0.127813 O\n0.372977 0.872977 0.872187 O\n0.627023 0.127023 0.872187 O\n",
"nsites": 32,
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"elements": [
"Pb",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-Pb",
"density": 5.869435634112884,
"density_atomic": 0.05185490817522524,
"volume": 617.1064828013458,
"volume_molar": 11.61344407293195,
"formula_full": "Pb8 C4 Cl8 O12",
"formula_reduced": "Pb2CCl2O3",
"formula_anonymous": "AB2C2D3",
"energy": -195.69678521,
"energy_per_atom": -6.1155245378125,
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"band_gap": 3.2298,
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"updated_at": "2021-11-28T01:35:53.584000Z",
"spacegroup": 127
},
{
"id": "mp-21321",
"created_at": "2022-09-04T14:42:44.328330Z",
"structure_string": "Mn4 Se8\n1.0\n6.164883 0.000000 0.000000\n0.000000 6.164883 0.000000\n0.000000 0.000000 6.164883\nMn Se\n4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.368831 0.368831 0.368831 Se\n0.131169 0.631169 0.868831 Se\n0.868831 0.131169 0.631169 Se\n0.631169 0.868831 0.131169 Se\n0.631169 0.631169 0.631169 Se\n0.868831 0.368831 0.131169 Se\n0.131169 0.868831 0.368831 Se\n0.368831 0.131169 0.868831 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mn",
"Se"
],
"chemical_system": "Mn-Se",
"density": 6.034268652205217,
"density_atomic": 0.0512161265313604,
"volume": 234.3012018422014,
"volume_molar": 11.75829014775757,
"formula_full": "Mn4 Se8",
"formula_reduced": "MnSe2",
"formula_anonymous": "AB2",
"energy": -71.97882202999999,
"energy_per_atom": -5.998235169166666,
"energy_above_hull": null,
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"energy_uncorrected": -68.20282203,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.128000Z",
"spacegroup": 205
},
{
"id": "mp-1192730",
"created_at": "2022-09-04T14:42:44.329516Z",
"structure_string": "V4 Mo8 S16\n1.0\n3.247374 6.050575 0.000000\n-3.247374 6.050575 0.000000\n0.000000 5.355742 11.643304\nV Mo S\n4 8 16\ndirect\n0.369782 0.121766 0.250719 V\n0.121766 0.369782 0.750719 V\n0.630218 0.878234 0.749281 V\n0.878234 0.630218 0.249281 V\n0.703208 0.492042 0.507478 Mo\n0.492042 0.703208 0.007478 Mo\n0.296792 0.507958 0.492522 Mo\n0.507958 0.296792 0.992522 Mo\n0.768520 0.055126 0.491399 Mo\n0.055126 0.768520 0.991399 Mo\n0.231480 0.944874 0.508601 Mo\n0.944874 0.231480 0.008601 Mo\n0.659105 0.417034 0.350802 S\n0.417034 0.659105 0.850802 S\n0.340895 0.582966 0.649198 S\n0.582966 0.340895 0.149198 S\n0.864211 0.624176 0.608657 S\n0.624176 0.864211 0.108657 S\n0.135789 0.375824 0.391343 S\n0.375824 0.135789 0.891343 S\n0.365168 0.105237 0.614368 S\n0.105237 0.365168 0.114368 S\n0.634832 0.894763 0.385632 S\n0.894763 0.634832 0.885632 S\n0.150335 0.895891 0.359627 S\n0.895891 0.150335 0.859627 S\n0.849665 0.104109 0.640373 S\n0.104109 0.849665 0.140373 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"V",
"Mo",
"S"
],
"chemical_system": "Mo-S-V",
"density": 5.386953192859946,
"density_atomic": 0.06119597254053746,
"volume": 457.54645015980793,
"volume_molar": 9.840746882502458,
"formula_full": "V4 Mo8 S16",
"formula_reduced": "V(MoS2)2",
"formula_anonymous": "AB2C4",
"energy": -218.46570445,
"energy_per_atom": -7.8023465875,
"energy_above_hull": null,
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"energy_uncorrected": -210.41770445,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.313000Z",
"spacegroup": 15
},
{
"id": "mp-1255815",
"created_at": "2022-09-04T14:42:44.330352Z",
"structure_string": "Ca2 Si4 Sn2 O12\n1.0\n4.870215 5.354413 0.000000\n-4.870215 5.354413 0.000000\n0.000000 1.327032 5.260248\nCa Si Sn O\n2 4 2 12\ndirect\n0.678594 0.321406 0.250000 Ca\n0.321406 0.678594 0.750000 Ca\n0.812161 0.616644 0.738018 Si\n0.383356 0.187839 0.761982 Si\n0.616644 0.812161 0.238018 Si\n0.187839 0.383356 0.261982 Si\n0.887408 0.112592 0.750000 Sn\n0.112592 0.887408 0.250000 Sn\n0.689434 0.661943 0.491884 O\n0.338057 0.310566 0.008116 O\n0.310566 0.338057 0.508116 O\n0.661943 0.689434 0.991884 O\n0.824928 0.391940 0.842709 O\n0.608060 0.175072 0.657291 O\n0.175072 0.608060 0.157291 O\n0.391940 0.824928 0.342709 O\n0.708156 0.012606 0.165156 O\n0.987394 0.291844 0.334844 O\n0.012606 0.708156 0.665156 O\n0.291844 0.987394 0.834844 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Si",
"Sn",
"O"
],
"chemical_system": "Ca-O-Si-Sn",
"density": 3.764271852587799,
"density_atomic": 0.07290104935635018,
"volume": 274.3444734552077,
"volume_molar": 8.260705179376721,
"formula_full": "Ca2 Si4 Sn2 O12",
"formula_reduced": "CaSi2SnO6",
"formula_anonymous": "ABC2D6",
"energy": -151.53120712,
"energy_per_atom": -7.576560356,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -143.28720712,
"band_gap": 2.8773,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.225000Z",
"spacegroup": 15
},
{
"id": "mp-571190",
"created_at": "2022-09-04T14:42:44.339003Z",
"structure_string": "Ga8 Hg16 Sb8 Cl32\n1.0\n8.985617 0.000000 0.000000\n0.000000 12.503380 0.000000\n0.000000 0.000000 18.222802\nGa Hg Sb Cl\n8 16 8 32\ndirect\n0.915491 0.391534 0.625952 Ga\n0.084509 0.391534 0.125952 Ga\n0.415491 0.108466 0.625952 Ga\n0.584509 0.108466 0.125952 Ga\n0.084509 0.608466 0.374048 Ga\n0.584509 0.891534 0.374048 Ga\n0.415491 0.891534 0.874048 Ga\n0.915491 0.608466 0.874048 Ga\n0.676605 0.762397 0.622429 Hg\n0.463504 0.500000 0.750000 Hg\n0.323395 0.237603 0.377571 Hg\n0.823395 0.262397 0.377571 Hg\n0.823395 0.737603 0.122429 Hg\n0.323395 0.762397 0.122429 Hg\n0.176605 0.262397 0.877571 Hg\n0.036496 0.000000 0.250000 Hg\n0.000000 0.000000 0.500000 Hg\n0.963504 0.000000 0.750000 Hg\n0.536496 0.500000 0.250000 Hg\n0.176605 0.737603 0.622429 Hg\n0.500000 0.500000 0.000000 Hg\n0.676605 0.237603 0.877571 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.060600 0.878118 0.123849 Sb\n0.560600 0.378118 0.376151 Sb\n0.439400 0.378118 0.876151 Sb\n0.939400 0.878118 0.623849 Sb\n0.439400 0.621882 0.623849 Sb\n0.560600 0.621882 0.123849 Sb\n0.060600 0.121882 0.376151 Sb\n0.939400 0.121882 0.876151 Sb\n0.140446 0.419017 0.666674 Cl\n0.410045 0.752737 0.949198 Cl\n0.759517 0.641413 0.782939 Cl\n0.240483 0.641413 0.282939 Cl\n0.140446 0.580983 0.833326 Cl\n0.589955 0.247263 0.050802 Cl\n0.859554 0.419017 0.166674 Cl\n0.259517 0.141413 0.717061 Cl\n0.359554 0.080983 0.166674 Cl\n0.640446 0.080983 0.666674 Cl\n0.089955 0.252737 0.050802 Cl\n0.759517 0.358587 0.717061 Cl\n0.910045 0.252737 0.550802 Cl\n0.640446 0.919017 0.833326 Cl\n0.910045 0.747263 0.949198 Cl\n0.410045 0.247263 0.550802 Cl\n0.160044 0.535242 0.065155 Cl\n0.839956 0.464758 0.934845 Cl\n0.660044 0.964758 0.065155 Cl\n0.339956 0.035242 0.934845 Cl\n0.160044 0.464758 0.434845 Cl\n0.359554 0.919017 0.333326 Cl\n0.089955 0.747263 0.449198 Cl\n0.859554 0.580983 0.333326 Cl\n0.660044 0.035242 0.434845 Cl\n0.740483 0.858587 0.282939 Cl\n0.839956 0.535242 0.565155 Cl\n0.589955 0.752737 0.449198 Cl\n0.339956 0.964758 0.565155 Cl\n0.740483 0.141413 0.217061 Cl\n0.240483 0.358587 0.217061 Cl\n0.259517 0.858587 0.782939 Cl\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ga",
"Hg",
"Sb",
"Cl"
],
"chemical_system": "Cl-Ga-Hg-Sb",
"density": 4.765688061930044,
"density_atomic": 0.03126003671968392,
"volume": 2047.3424447291284,
"volume_molar": 19.26466310325208,
"formula_full": "Ga8 Hg16 Sb8 Cl32",
"formula_reduced": "GaHg2SbCl4",
"formula_anonymous": "ABC2D4",
"energy": -190.63544128,
"energy_per_atom": -2.97867877,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -169.45144128,
"band_gap": 1.1427,
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"total_magnetization": 0.0020773,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.742000Z",
"spacegroup": 60
},
{
"id": "mp-1226880",
"created_at": "2022-09-04T14:42:45.223681Z",
"structure_string": "Ce2 Mn3 Si4 Pd1\n1.0\n4.032986 0.000000 0.000000\n0.000000 4.032986 0.000000\n0.000000 0.000000 10.340134\nCe Mn Si Pd\n2 3 4 1\ndirect\n0.500000 0.000000 0.745104 Ce\n0.000000 0.500000 0.254896 Ce\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.861739 Si\n0.500000 0.000000 0.371844 Si\n0.500000 0.000000 0.138261 Si\n0.000000 0.500000 0.628156 Si\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ce",
"Mn",
"Si",
"Pd"
],
"chemical_system": "Ce-Mn-Pd-Si",
"density": 6.554085040498308,
"density_atomic": 0.059459383818083175,
"volume": 168.1820321346609,
"volume_molar": 10.128158708177711,
"formula_full": "Ce2 Mn3 Si4 Pd1",
"formula_reduced": "Ce2Mn3Si4Pd",
"formula_anonymous": "AB2C3D4",
"energy": -72.34714054,
"energy_per_atom": -7.2347140539999995,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:57.340000Z",
"spacegroup": 115
},
{
"id": "mp-1028179",
"created_at": "2022-09-04T14:42:44.064776Z",
"structure_string": "Ca1 Mg14 Co1\n1.0\n6.402166 0.000000 0.000000\n-3.201083 5.544438 -0.000000\n0.000000 -0.000000 10.158013\nCa Mg Co\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ca\n0.176498 0.838248 0.125000 Mg\n0.159607 0.829803 0.625000 Mg\n0.661752 0.323502 0.125000 Mg\n0.670197 0.340393 0.625000 Mg\n0.661752 0.838248 0.125000 Mg\n0.670197 0.829803 0.625000 Mg\n0.328147 0.171853 0.396997 Mg\n0.328147 0.171853 0.853003 Mg\n0.328147 0.656295 0.396997 Mg\n0.328147 0.656295 0.853003 Mg\n0.843705 0.171853 0.396997 Mg\n0.843705 0.171853 0.853003 Mg\n0.833333 0.666667 0.365331 Mg\n0.833333 0.666667 0.884669 Mg\n0.166667 0.333333 0.625000 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Co"
],
"chemical_system": "Ca-Co-Mg",
"density": 2.023012113451805,
"density_atomic": 0.04437381376401326,
"volume": 360.57301914796983,
"volume_molar": 13.571384222295311,
"formula_full": "Ca1 Mg14 Co1",
"formula_reduced": "CaMg14Co",
"formula_anonymous": "ABC14",
"energy": -30.0360591,
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"energy_uncorrected": -30.0360591,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:54.476000Z",
"spacegroup": 187
},
{
"id": "mp-1176384",
"created_at": "2022-09-04T14:42:44.064934Z",
"structure_string": "Na6 Fe10 Si20 O60\n1.0\n6.605635 0.000000 0.000000\n0.579820 7.454920 0.000000\n1.484000 1.597756 22.461409\nNa Fe Si O\n6 10 20 60\ndirect\n0.814123 0.923461 0.890864 Na\n0.014182 0.323102 0.690952 Na\n0.214699 0.723033 0.490963 Na\n0.413567 0.123377 0.291578 Na\n0.185735 0.075660 0.108589 Na\n0.615042 0.522749 0.090801 Na\n0.134286 0.165368 0.968299 Fe\n0.072397 0.242876 0.830070 Fe\n0.333786 0.562833 0.770845 Fe\n0.272824 0.642270 0.630694 Fe\n0.534146 0.962729 0.570915 Fe\n0.473178 0.042555 0.430834 Fe\n0.734554 0.362779 0.371029 Fe\n0.672805 0.440338 0.231359 Fe\n0.929987 0.758049 0.172854 Fe\n0.870669 0.841694 0.029946 Fe\n0.066135 0.922754 0.728138 Si\n0.333180 0.874178 0.872261 Si\n0.626778 0.220638 0.992110 Si\n0.865415 0.523964 0.927893 Si\n0.825901 0.620836 0.792363 Si\n0.026583 0.020503 0.592476 Si\n0.572647 0.181455 0.806468 Si\n0.266034 0.322770 0.528362 Si\n0.533518 0.274228 0.672348 Si\n0.226919 0.420938 0.392628 Si\n0.772757 0.581467 0.606567 Si\n0.466883 0.723224 0.328578 Si\n0.733523 0.674713 0.472479 Si\n0.428243 0.817285 0.192913 Si\n0.973258 0.981633 0.406530 Si\n0.171656 0.382359 0.207846 Si\n0.131077 0.476634 0.072082 Si\n0.373331 0.780786 0.006517 Si\n0.669640 0.123504 0.128059 Si\n0.932250 0.073637 0.272613 Si\n0.044857 0.368492 0.909972 O\n0.425208 0.782681 0.934405 O\n0.261825 0.718263 0.834185 O\n0.025619 0.478620 0.778822 O\n0.517830 0.979313 0.835277 O\n0.245327 0.765976 0.710498 O\n0.146814 0.026762 0.888887 O\n0.425243 0.172868 0.961204 O\n0.685391 0.425223 0.969019 O\n0.226044 0.877961 0.579043 O\n0.369222 0.320010 0.817922 O\n0.130061 0.090150 0.763176 O\n0.931134 0.690519 0.963062 O\n0.781968 0.623006 0.865081 O\n0.346984 0.426519 0.689083 O\n0.624579 0.571751 0.761880 O\n0.028758 0.984140 0.334396 O\n0.826999 0.079013 0.979142 O\n0.083492 0.224684 0.568226 O\n0.883222 0.824815 0.768055 O\n0.569442 0.719830 0.618114 O\n0.329908 0.490283 0.563445 O\n0.778176 0.216248 0.838590 O\n0.184623 0.422658 0.465429 O\n0.626631 0.182640 0.734334 O\n0.547253 0.827096 0.489384 O\n0.824819 0.971775 0.562133 O\n0.025377 0.371712 0.362299 O\n0.462305 0.118037 0.634378 O\n0.283527 0.625014 0.368256 O\n0.718056 0.379410 0.635296 O\n0.529540 0.890892 0.363786 O\n0.178615 0.015493 0.438982 O\n0.978438 0.616097 0.638564 O\n0.445446 0.166372 0.510722 O\n0.386958 0.822829 0.265357 O\n0.826440 0.582487 0.534377 O\n0.222548 0.782574 0.161592 O\n0.661655 0.518620 0.434509 O\n0.426398 0.278030 0.379367 O\n0.116336 0.176363 0.233509 O\n0.918092 0.779357 0.435245 O\n0.172760 0.922120 0.019821 O\n0.984551 0.022283 0.665226 O\n0.378219 0.415360 0.238938 O\n0.645914 0.566541 0.311132 O\n0.220223 0.380036 0.134880 O\n0.857672 0.918215 0.234993 O\n0.069916 0.309676 0.036737 O\n0.626509 0.675991 0.179101 O\n0.769657 0.119745 0.418252 O\n0.317343 0.578979 0.035279 O\n0.577004 0.817075 0.039256 O\n0.853808 0.971219 0.110896 O\n0.747970 0.227148 0.289772 O\n0.483026 0.021992 0.165742 O\n0.969935 0.519730 0.219654 O\n0.731639 0.290379 0.163102 O\n0.578673 0.218411 0.065286 O\n0.945932 0.627846 0.089012 O\n",
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"elements": [
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