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{
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"results": [
{
"id": "mp-1226881",
"created_at": "2022-09-04T14:48:02.193368Z",
"structure_string": "Cs2 Nb8 Ag2 P4 S40\n1.0\n12.951337 0.000000 0.000000\n0.000000 7.896629 0.000000\n0.000000 0.986562 14.948913\nCs Nb Ag P S\n2 8 2 4 40\ndirect\n0.522619 0.999715 0.737606 Cs\n0.022619 0.000285 0.262394 Cs\n0.535066 0.571543 0.499341 Nb\n0.035066 0.428457 0.500659 Nb\n0.464679 0.428552 0.000911 Nb\n0.964679 0.571448 0.999089 Nb\n0.825955 0.564371 0.500692 Nb\n0.325955 0.435629 0.499308 Nb\n0.173829 0.435060 0.999375 Nb\n0.673829 0.564940 0.000625 Nb\n0.500414 0.000031 0.249577 Ag\n0.000414 0.999969 0.750423 Ag\n0.682949 0.870046 0.396746 P\n0.182949 0.129954 0.603254 P\n0.317201 0.130486 0.103045 P\n0.817201 0.869514 0.896955 P\n0.683537 0.022556 0.284030 S\n0.183537 0.977444 0.715970 S\n0.316817 0.977646 0.216273 S\n0.816817 0.022354 0.783727 S\n0.972106 0.654403 0.598710 S\n0.472106 0.345597 0.401290 S\n0.027674 0.345206 0.901199 S\n0.527674 0.654794 0.098801 S\n0.678210 0.375053 0.564843 S\n0.178210 0.624947 0.435157 S\n0.321291 0.624069 0.935178 S\n0.821291 0.375931 0.064822 S\n0.886766 0.332920 0.404496 S\n0.386766 0.667080 0.595504 S\n0.112832 0.666319 0.095559 S\n0.612832 0.333681 0.904441 S\n0.915967 0.419283 0.634827 S\n0.415967 0.580717 0.365173 S\n0.084082 0.580208 0.865085 S\n0.584082 0.419792 0.134915 S\n0.680783 0.610242 0.377201 S\n0.180783 0.389758 0.622799 S\n0.318916 0.389766 0.123125 S\n0.818916 0.610234 0.876875 S\n0.550605 0.897307 0.470774 S\n0.050605 0.102693 0.529226 S\n0.449543 0.102611 0.029868 S\n0.949543 0.897389 0.970132 S\n0.818089 0.892576 0.466730 S\n0.318089 0.107424 0.533270 S\n0.181704 0.106712 0.034100 S\n0.681704 0.893288 0.965900 S\n0.681397 0.608847 0.616734 S\n0.181397 0.391153 0.383266 S\n0.318739 0.389844 0.883667 S\n0.818739 0.610156 0.116333 S\n0.943649 0.566651 0.366274 S\n0.443649 0.433349 0.633726 S\n0.055512 0.432541 0.133420 S\n0.555512 0.567459 0.866580 S\n",
"nsites": 56,
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"elements": [
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"Nb",
"Ag",
"P",
"S"
],
"chemical_system": "Ag-Cs-Nb-P-S",
"density": 2.8579354771811865,
"density_atomic": 0.03662874797714578,
"volume": 1528.8537854185124,
"volume_molar": 16.441022673659138,
"formula_full": "Cs2 Nb8 Ag2 P4 S40",
"formula_reduced": "CsNb4Ag(PS10)2",
"formula_anonymous": "ABC2D4E20",
"energy": -331.79679294,
"energy_per_atom": -5.924942731071428,
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"band_gap": 1.5918,
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"is_magnetic": false,
"total_magnetization": 0.004954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.896000Z",
"spacegroup": 4
},
{
"id": "mp-1211667",
"created_at": "2022-09-04T14:48:02.253229Z",
"structure_string": "La12 Mn18 Al10\n1.0\n8.300435 0.000000 0.000000\n0.000000 8.300435 0.000000\n-4.150218 -4.150218 11.764523\nLa Mn Al\n12 18 10\ndirect\n0.357728 0.857728 0.380934 La\n0.642272 0.142272 0.619066 La\n0.023206 0.523206 0.380934 La\n0.523206 0.357728 0.380934 La\n0.142272 0.976794 0.619066 La\n0.976794 0.476794 0.619066 La\n0.476794 0.642272 0.619066 La\n0.857728 0.023206 0.380934 La\n0.106659 0.106659 0.213318 La\n0.893341 0.893341 0.786682 La\n0.393341 0.393341 0.786682 La\n0.606659 0.606659 0.213318 La\n0.070266 0.210583 0.000000 Mn\n0.929734 0.789417 0.000000 Mn\n0.789417 0.070266 0.000000 Mn\n0.429734 0.710583 0.000000 Mn\n0.210583 0.929734 0.000000 Mn\n0.570266 0.289417 0.000000 Mn\n0.710583 0.570266 0.000000 Mn\n0.289417 0.429734 0.000000 Mn\n0.227995 0.727995 0.107075 Mn\n0.772005 0.272005 0.892925 Mn\n0.879080 0.379080 0.107075 Mn\n0.379080 0.227995 0.107075 Mn\n0.272005 0.120920 0.892925 Mn\n0.120920 0.620920 0.892925 Mn\n0.620920 0.772005 0.892925 Mn\n0.727995 0.879080 0.107075 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.714380 0.214380 0.186535 Al\n0.285620 0.785620 0.813465 Al\n0.472155 0.972155 0.186535 Al\n0.972155 0.714380 0.186535 Al\n0.785620 0.527845 0.813465 Al\n0.527845 0.027845 0.813465 Al\n0.027845 0.285620 0.813465 Al\n0.214380 0.472155 0.186535 Al\n0.250000 0.250000 0.500000 Al\n0.750000 0.750000 0.500000 Al\n",
"nsites": 40,
"nelements": 3,
"elements": [
"La",
"Mn",
"Al"
],
"chemical_system": "Al-La-Mn",
"density": 5.993533597010154,
"density_atomic": 0.04934963696842616,
"volume": 810.542943316725,
"volume_molar": 12.203009241695048,
"formula_full": "La12 Mn18 Al10",
"formula_reduced": "La6Mn9Al5",
"formula_anonymous": "A5B6C9",
"energy": -268.03558185,
"energy_per_atom": -6.700889546250001,
"energy_above_hull": null,
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"energy_uncorrected": -268.03558185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.1434308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.719000Z",
"spacegroup": 140
},
{
"id": "mp-1189071",
"created_at": "2022-09-04T14:48:02.428812Z",
"structure_string": "Hg5 N1 Cl11\n1.0\n0.024817 0.000000 -6.584468\n-5.464186 -7.428738 2.885271\n-5.464186 7.428738 2.885271\nHg N Cl\n5 1 11\ndirect\n0.500000 0.000000 0.000000 Hg\n0.812952 0.144776 0.484315 Hg\n0.812952 0.484315 0.144776 Hg\n0.187048 0.855224 0.515685 Hg\n0.187048 0.515685 0.855224 Hg\n0.500000 0.500000 0.500000 N\n0.887209 0.147813 0.147813 Cl\n0.112791 0.852187 0.852187 Cl\n0.430239 0.081501 0.331431 Cl\n0.430239 0.331431 0.081501 Cl\n0.569761 0.918499 0.668569 Cl\n0.569761 0.668569 0.918499 Cl\n0.193984 0.201830 0.639504 Cl\n0.193984 0.639504 0.201830 Cl\n0.806016 0.798170 0.360496 Cl\n0.806016 0.360496 0.798170 Cl\n0.000000 0.500000 0.500000 Cl\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Hg",
"N",
"Cl"
],
"chemical_system": "Cl-Hg-N",
"density": 4.37923810541387,
"density_atomic": 0.031865658572646734,
"volume": 533.4896801597155,
"volume_molar": 18.8985291054658,
"formula_full": "Hg5 N1 Cl11",
"formula_reduced": "Hg5NCl11",
"formula_anonymous": "AB5C11",
"energy": -39.69936628,
"energy_per_atom": -2.33525684,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -32.94536628,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9931227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.900000Z",
"spacegroup": 12
},
{
"id": "mp-31560",
"created_at": "2022-09-04T14:48:02.036415Z",
"structure_string": "Li4 Co2 P8 O24\n1.0\n9.288737 0.000000 0.000000\n0.000000 7.566138 0.000000\n0.000000 4.702637 7.244272\nLi Co P O\n4 2 8 24\ndirect\n0.339202 0.218530 0.653411 Li\n0.839202 0.781470 0.846589 Li\n0.160798 0.218530 0.153411 Li\n0.660798 0.781470 0.346589 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.091227 0.544341 0.767782 P\n0.286570 0.785739 0.878475 P\n0.408773 0.544341 0.267782 P\n0.591227 0.455659 0.732218 P\n0.713430 0.214261 0.121525 P\n0.213430 0.785739 0.378475 P\n0.908773 0.455659 0.232218 P\n0.786570 0.214261 0.621525 P\n0.955272 0.647936 0.765612 O\n0.044728 0.352064 0.234388 O\n0.173144 0.898693 0.913706 O\n0.396770 0.931244 0.737762 O\n0.771109 0.364001 0.184389 O\n0.131416 0.608097 0.561832 O\n0.631416 0.391903 0.938168 O\n0.603230 0.068756 0.262238 O\n0.393245 0.307785 0.390758 O\n0.868584 0.391903 0.438168 O\n0.228891 0.635999 0.815611 O\n0.106755 0.307785 0.890758 O\n0.893245 0.692215 0.109242 O\n0.103230 0.931244 0.237762 O\n0.896770 0.068756 0.762238 O\n0.326856 0.898693 0.413706 O\n0.455272 0.352064 0.734388 O\n0.544728 0.647936 0.265612 O\n0.673144 0.101307 0.586294 O\n0.826856 0.101307 0.086294 O\n0.606755 0.692215 0.609242 O\n0.368584 0.608097 0.061832 O\n0.728891 0.364001 0.684389 O\n0.271109 0.635999 0.315611 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.5355452216716734,
"density_atomic": 0.0746376442535468,
"volume": 509.1264653384908,
"volume_molar": 8.06850326028856,
"formula_full": "Li4 Co2 P8 O24",
"formula_reduced": "Li2Co(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -279.22665593,
"energy_per_atom": -7.3480698928947366,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -259.46265593,
"band_gap": 2.7707,
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"is_magnetic": true,
"total_magnetization": 6.0001064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.481000Z",
"spacegroup": 14
},
{
"id": "mp-4117",
"created_at": "2022-09-04T14:48:02.043096Z",
"structure_string": "Li4 Si4 O10\n1.0\n2.943839 -7.399503 0.000000\n2.943839 7.399503 0.000000\n0.000000 0.000000 4.842834\nLi Si O\n4 4 10\ndirect\n0.095026 0.210557 0.596548 Li\n0.210557 0.095026 0.096548 Li\n0.789443 0.904974 0.096548 Li\n0.904974 0.789443 0.596548 Li\n0.196135 0.492629 0.093281 Si\n0.803865 0.507371 0.093281 Si\n0.507371 0.803865 0.593281 Si\n0.492629 0.196135 0.593281 Si\n0.759284 0.902701 0.501032 O\n0.902701 0.759284 0.001032 O\n0.500000 0.000000 0.537193 O\n0.240716 0.097299 0.501032 O\n0.000000 0.500000 0.037193 O\n0.545668 0.270388 0.927087 O\n0.270388 0.545668 0.427087 O\n0.729612 0.454332 0.427087 O\n0.454332 0.729612 0.927087 O\n0.097299 0.240716 0.001032 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Si",
"O"
],
"chemical_system": "Li-O-Si",
"density": 2.361940262130261,
"density_atomic": 0.08531518198705564,
"volume": 210.98237829148667,
"volume_molar": 7.058697666393895,
"formula_full": "Li4 Si4 O10",
"formula_reduced": "Li2Si2O5",
"formula_anonymous": "A2B2C5",
"energy": -133.10299553,
"energy_per_atom": -7.394610862777777,
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"band_gap": 5.154,
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"is_magnetic": false,
"total_magnetization": 0.0008015,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.963000Z",
"spacegroup": 37
},
{
"id": "mp-1188078",
"created_at": "2022-09-04T14:48:02.069056Z",
"structure_string": "Tb1 Mg149\n1.0\n13.849877 -7.996234 0.000000\n0.000000 15.992468 0.000000\n0.000000 -0.000000 15.621671\nTb Mg\n1 149\ndirect\n0.000000 0.000000 -0.000000 Tb\n0.600052 0.200104 -0.000000 Mg\n0.799409 0.200591 -0.000000 Mg\n0.401181 0.200591 -0.000000 Mg\n0.202060 0.204972 -0.000000 Mg\n0.002912 0.204972 -0.000000 Mg\n0.000158 0.400173 -0.000000 Mg\n0.400015 0.400173 -0.000000 Mg\n0.799896 0.399949 -0.000000 Mg\n0.600052 0.399949 -0.000000 Mg\n0.201580 0.403159 -0.000000 Mg\n0.799409 0.598819 -0.000000 Mg\n0.000158 0.599985 -0.000000 Mg\n0.599828 0.599986 -0.000000 Mg\n0.399745 0.600255 -0.000000 Mg\n0.200510 0.600255 -0.000000 Mg\n0.596841 0.798420 -0.000000 Mg\n0.201580 0.798421 -0.000000 Mg\n0.795028 0.797940 -0.000000 Mg\n0.002912 0.797940 -0.000000 Mg\n0.399745 0.799490 -0.000000 Mg\n0.202060 0.997088 -0.000000 Mg\n0.795028 0.997088 -0.000000 Mg\n0.400015 0.999842 -0.000000 Mg\n0.599828 0.999842 -0.000000 Mg\n0.263833 0.131916 0.164637 Mg\n0.868084 0.131916 0.164637 Mg\n0.868084 0.736167 0.164637 Mg\n0.666667 0.333333 0.166107 Mg\n0.465598 0.132966 0.166517 Mg\n0.667367 0.132966 0.166517 Mg\n0.465598 0.332633 0.166517 Mg\n0.867034 0.332634 0.166517 Mg\n0.667367 0.534401 0.166517 Mg\n0.867034 0.534401 0.166517 Mg\n0.066711 0.533355 0.167268 Mg\n0.466645 0.533355 0.167268 Mg\n0.466645 0.933289 0.167268 Mg\n0.267146 0.534293 0.167348 Mg\n0.465707 0.732853 0.167348 Mg\n0.267146 0.732854 0.167348 Mg\n0.267594 0.335615 0.167675 Mg\n0.068020 0.335615 0.167675 Mg\n0.664385 0.732406 0.167675 Mg\n0.068020 0.732406 0.167675 Mg\n0.664385 0.931980 0.167675 Mg\n0.267594 0.931980 0.167675 Mg\n0.067952 0.135905 0.169659 Mg\n0.864095 0.932048 0.169659 Mg\n0.067952 0.932048 0.169659 Mg\n0.399708 0.199853 0.332807 Mg\n0.800147 0.199854 0.332807 Mg\n0.800147 0.600292 0.332807 Mg\n0.599990 0.199980 0.332769 Mg\n0.800020 0.400010 0.332769 Mg\n0.599990 0.400010 0.332769 Mg\n0.799441 0.000008 0.333462 Mg\n0.200568 0.000009 0.333462 Mg\n0.200568 0.200560 0.333462 Mg\n0.999991 0.200560 0.333462 Mg\n0.999991 0.799431 0.333462 Mg\n0.799441 0.799432 0.333462 Mg\n0.400461 0.000186 0.333757 Mg\n0.599726 0.000187 0.333757 Mg\n0.400461 0.400274 0.333757 Mg\n0.999814 0.400275 0.333757 Mg\n0.999814 0.599539 0.333757 Mg\n0.599726 0.599539 0.333757 Mg\n0.400074 0.599926 0.333692 Mg\n0.199853 0.599926 0.333692 Mg\n0.400074 0.800147 0.333692 Mg\n0.200218 0.400439 0.334138 Mg\n0.599561 0.799781 0.334138 Mg\n0.200218 0.799781 0.334138 Mg\n0.000000 0.000000 0.334656 Mg\n0.866429 0.133571 0.500000 Mg\n0.267142 0.133571 0.500000 Mg\n0.066799 0.133599 0.500000 Mg\n0.667124 0.134151 0.500000 Mg\n0.467028 0.134151 0.500000 Mg\n0.865848 0.332876 0.500000 Mg\n0.467028 0.332876 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266770 0.333598 0.500000 Mg\n0.066828 0.333598 0.500000 Mg\n0.865848 0.532972 0.500000 Mg\n0.667124 0.532973 0.500000 Mg\n0.066076 0.533038 0.500000 Mg\n0.466962 0.533038 0.500000 Mg\n0.266770 0.533539 0.500000 Mg\n0.866429 0.732858 0.500000 Mg\n0.066828 0.733229 0.500000 Mg\n0.666402 0.733229 0.500000 Mg\n0.466461 0.733230 0.500000 Mg\n0.266770 0.733230 0.500000 Mg\n0.866401 0.933200 0.500000 Mg\n0.066799 0.933200 0.500000 Mg\n0.266770 0.933172 0.500000 Mg\n0.666402 0.933172 0.500000 Mg\n0.466962 0.933923 0.500000 Mg\n0.000000 0.000000 0.665344 Mg\n0.200218 0.400439 0.665862 Mg\n0.599561 0.799781 0.665862 Mg\n0.200218 0.799781 0.665862 Mg\n0.400074 0.599926 0.666308 Mg\n0.199853 0.599926 0.666308 Mg\n0.400074 0.800147 0.666308 Mg\n0.400461 0.000186 0.666243 Mg\n0.599726 0.000187 0.666243 Mg\n0.400461 0.400274 0.666243 Mg\n0.999814 0.400275 0.666243 Mg\n0.999814 0.599539 0.666243 Mg\n0.599726 0.599539 0.666243 Mg\n0.799441 0.000008 0.666538 Mg\n0.200568 0.000009 0.666538 Mg\n0.200568 0.200560 0.666538 Mg\n0.999991 0.200560 0.666538 Mg\n0.999991 0.799431 0.666538 Mg\n0.799441 0.799432 0.666538 Mg\n0.599990 0.199980 0.667231 Mg\n0.800020 0.400010 0.667231 Mg\n0.599990 0.400010 0.667231 Mg\n0.399708 0.199853 0.667193 Mg\n0.800147 0.199854 0.667193 Mg\n0.800147 0.600292 0.667193 Mg\n0.067952 0.135905 0.830341 Mg\n0.864095 0.932048 0.830341 Mg\n0.067952 0.932048 0.830341 Mg\n0.267594 0.335615 0.832325 Mg\n0.068020 0.335615 0.832325 Mg\n0.664385 0.732406 0.832325 Mg\n0.068020 0.732406 0.832325 Mg\n0.664385 0.931980 0.832325 Mg\n0.267594 0.931980 0.832325 Mg\n0.267146 0.534293 0.832652 Mg\n0.465707 0.732853 0.832652 Mg\n0.267146 0.732854 0.832652 Mg\n0.066711 0.533355 0.832732 Mg\n0.466645 0.533355 0.832732 Mg\n0.466645 0.933289 0.832732 Mg\n0.465598 0.132966 0.833483 Mg\n0.667367 0.132966 0.833483 Mg\n0.465598 0.332633 0.833483 Mg\n0.867034 0.332634 0.833483 Mg\n0.667367 0.534401 0.833483 Mg\n0.867034 0.534401 0.833483 Mg\n0.666667 0.333333 0.833893 Mg\n0.263833 0.131916 0.835363 Mg\n0.868084 0.131916 0.835363 Mg\n0.868084 0.736167 0.835363 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Tb",
"Mg"
],
"chemical_system": "Mg-Tb",
"density": 1.8142392221968295,
"density_atomic": 0.04335132392051699,
"volume": 3460.101940024238,
"volume_molar": 13.891480617850025,
"formula_full": "Tb1 Mg149",
"formula_reduced": "TbMg149",
"formula_anonymous": "AB149",
"energy": -246.9045042,
"energy_per_atom": -1.646030028,
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"id": "mp-20292",
"created_at": "2022-09-04T14:48:03.675349Z",
"structure_string": "Np1 Si2 Rh2\n1.0\n-2.018420 2.018420 5.107562\n2.018420 -2.018420 5.107562\n2.018420 2.018420 -5.107562\nNp Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.619948 0.619948 0.000000 Si\n0.380052 0.380052 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Np",
"Si",
"Rh"
],
"chemical_system": "Np-Rh-Si",
"density": 9.95490813541093,
"density_atomic": 0.06007216499295682,
"volume": 83.2332245822375,
"volume_molar": 10.024843886858529,
"formula_full": "Np1 Si2 Rh2",
"formula_reduced": "Np(SiRh)2",
"formula_anonymous": "AB2C2",
"energy": -42.43344949,
"energy_per_atom": -8.486689898,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.43344949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.037967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.765000Z",
"spacegroup": 139
}
]
}