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{
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"results": [
{
"id": "mp-1987201",
"created_at": "2022-09-04T14:46:38.639658Z",
"structure_string": "Co4 Sb4 P8 O32\n1.0\n0.255574 0.016085 4.938676\n10.024035 0.074318 0.530699\n0.089028 13.015489 0.039807\nCo Sb P O\n4 4 8 32\ndirect\n0.415614 0.221211 0.898992 Co\n0.589037 0.778756 0.655343 Co\n0.410706 0.221646 0.344379 Co\n0.584475 0.777853 0.100982 Co\n0.909737 0.299360 0.121676 Sb\n0.969717 0.290548 0.625215 Sb\n0.031088 0.709792 0.374804 Sb\n0.089100 0.700287 0.878251 Sb\n0.381500 0.096141 0.126485 P\n0.424844 0.106923 0.623625 P\n0.576133 0.893539 0.376419 P\n0.617064 0.903414 0.873484 P\n0.872898 0.405219 0.392133 P\n0.863457 0.407862 0.856587 P\n0.136282 0.591971 0.143599 P\n0.127759 0.594963 0.607764 P\n0.582764 0.042599 0.378927 O\n0.640975 0.052283 0.871117 O\n0.358270 0.947231 0.128744 O\n0.417984 0.957905 0.621159 O\n0.679310 0.126082 0.128422 O\n0.725335 0.140691 0.622415 O\n0.275747 0.859567 0.377623 O\n0.319103 0.873837 0.871303 O\n0.179240 0.379572 0.385086 O\n0.173195 0.384253 0.863625 O\n0.826500 0.615727 0.136686 O\n0.821637 0.620705 0.614720 O\n0.233886 0.441772 0.135664 O\n0.210709 0.439842 0.622795 O\n0.790263 0.560348 0.377183 O\n0.765055 0.557996 0.864761 O\n0.219030 0.173205 0.033471 O\n0.248478 0.180936 0.533393 O\n0.209126 0.171309 0.216659 O\n0.251924 0.177449 0.715834 O\n0.749099 0.823057 0.284244 O\n0.789823 0.828084 0.783447 O\n0.752458 0.819485 0.466679 O\n0.779115 0.826519 0.966549 O\n0.761549 0.363986 0.502126 O\n0.726600 0.323489 0.939129 O\n0.724346 0.328543 0.312118 O\n0.760404 0.356524 0.747746 O\n0.272694 0.676161 0.060792 O\n0.239467 0.636187 0.497806 O\n0.240030 0.643640 0.252217 O\n0.276475 0.671530 0.687822 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-O-P-Sb",
"density": 3.8314211071463515,
"density_atomic": 0.0747041159582076,
"volume": 642.5348775541776,
"volume_molar": 8.061323908001295,
"formula_full": "Co4 Sb4 P8 O32",
"formula_reduced": "CoSb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -353.96753791,
"energy_per_atom": -7.374323706458333,
"energy_above_hull": null,
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"energy_uncorrected": -325.43153791,
"band_gap": 1.6465,
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"is_magnetic": true,
"total_magnetization": 3.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.974000Z",
"spacegroup": 2
},
{
"id": "mp-1213417",
"created_at": "2022-09-04T14:46:42.540258Z",
"structure_string": "Cs4 Nb12 V4 Cl44\n1.0\n6.954187 0.000000 0.000000\n0.000000 13.696583 0.000000\n0.000000 0.000000 17.334123\nCs Nb V Cl\n4 12 4 44\ndirect\n0.250000 0.995725 0.258688 Cs\n0.750000 0.004275 0.741312 Cs\n0.750000 0.504275 0.758688 Cs\n0.250000 0.495725 0.241312 Cs\n0.044186 0.748018 0.512447 Nb\n0.955814 0.251982 0.487553 Nb\n0.955814 0.751982 0.012447 Nb\n0.544186 0.251982 0.487553 Nb\n0.044186 0.248018 0.987553 Nb\n0.455814 0.748018 0.512447 Nb\n0.455814 0.248018 0.987553 Nb\n0.544186 0.751982 0.012447 Nb\n0.250000 0.690531 0.647469 Nb\n0.750000 0.309469 0.352531 Nb\n0.750000 0.809469 0.147469 Nb\n0.250000 0.190531 0.852531 Nb\n0.250000 0.680267 0.835821 V\n0.750000 0.319733 0.164179 V\n0.750000 0.819733 0.335821 V\n0.250000 0.180267 0.664179 V\n0.250000 0.820890 0.928163 Cl\n0.750000 0.179110 0.071837 Cl\n0.750000 0.679110 0.428163 Cl\n0.250000 0.320890 0.571837 Cl\n0.250000 0.856146 0.590042 Cl\n0.750000 0.143854 0.409958 Cl\n0.750000 0.643854 0.090042 Cl\n0.250000 0.356146 0.909958 Cl\n0.013541 0.753639 0.746857 Cl\n0.986459 0.246361 0.253143 Cl\n0.986459 0.746361 0.246857 Cl\n0.513541 0.246361 0.253143 Cl\n0.013541 0.253639 0.753143 Cl\n0.486459 0.753639 0.746857 Cl\n0.486459 0.253639 0.753143 Cl\n0.513541 0.746361 0.246857 Cl\n0.499682 0.610214 0.920231 Cl\n0.500318 0.389786 0.079769 Cl\n0.500318 0.889786 0.420231 Cl\n0.999682 0.389786 0.079769 Cl\n0.499682 0.110214 0.579769 Cl\n0.000318 0.610214 0.920231 Cl\n0.000318 0.110214 0.579769 Cl\n0.999682 0.889786 0.420231 Cl\n0.250000 0.542469 0.745574 Cl\n0.750000 0.457531 0.254426 Cl\n0.750000 0.957531 0.245574 Cl\n0.250000 0.042469 0.754426 Cl\n0.007650 0.590908 0.580482 Cl\n0.992350 0.409092 0.419518 Cl\n0.992350 0.909092 0.080482 Cl\n0.507650 0.409092 0.419518 Cl\n0.007650 0.090908 0.919518 Cl\n0.492350 0.590908 0.580482 Cl\n0.492350 0.090908 0.919518 Cl\n0.507650 0.909092 0.080482 Cl\n0.250000 0.160392 0.079941 Cl\n0.750000 0.839608 0.920059 Cl\n0.750000 0.339608 0.579941 Cl\n0.250000 0.660392 0.420059 Cl\n0.250000 0.679433 0.083051 Cl\n0.750000 0.320567 0.916949 Cl\n0.750000 0.820567 0.583051 Cl\n0.250000 0.179433 0.416949 Cl\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"Nb",
"V",
"Cl"
],
"chemical_system": "Cl-Cs-Nb-V",
"density": 3.429793812981192,
"density_atomic": 0.03876318925992897,
"volume": 1651.0509383230578,
"volume_molar": 15.53572055079927,
"formula_full": "Cs4 Nb12 V4 Cl44",
"formula_reduced": "CsNb3VCl11",
"formula_anonymous": "ABC3D11",
"energy": -353.96876557,
"energy_per_atom": -5.53076196203125,
"energy_above_hull": null,
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"energy_uncorrected": -326.95276557,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.0349156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.507000Z",
"spacegroup": 62
},
{
"id": "mp-1983740",
"created_at": "2022-09-04T14:46:59.779429Z",
"structure_string": "Co4 Sb4 P8 O32\n1.0\n0.240960 0.015076 4.932619\n10.028094 6.420796 0.516979\n-10.060436 6.479134 -0.477255\nCo Sb P O\n4 4 8 32\ndirect\n0.426949 0.016124 0.798775 Co\n0.573060 0.984001 0.201283 Co\n0.398194 0.475672 0.255991 Co\n0.601744 0.524816 0.744339 Co\n0.916939 0.282246 0.983358 Sb\n0.965303 0.771520 0.478973 Sb\n0.083450 0.717838 0.016746 Sb\n0.034429 0.228429 0.520995 Sb\n0.387445 0.179586 0.082737 P\n0.422266 0.673787 0.565598 P\n0.613055 0.820577 0.917358 P\n0.577528 0.326038 0.434332 P\n0.850593 0.598022 0.186866 P\n0.880468 0.061275 0.659827 P\n0.149291 0.401973 0.813043 P\n0.119409 0.938664 0.340158 P\n0.591614 0.404650 0.364969 O\n0.640168 0.890540 0.838646 O\n0.408126 0.595186 0.634971 O\n0.360007 0.109613 0.161421 O\n0.687269 0.190021 0.065189 O\n0.724077 0.693044 0.552879 O\n0.313303 0.809961 0.934897 O\n0.275692 0.306828 0.447066 O\n0.159923 0.577791 0.186229 O\n0.186138 0.051331 0.677791 O\n0.839930 0.422239 0.813665 O\n0.813734 0.948515 0.322150 O\n0.252000 0.336970 0.896553 O\n0.201045 0.849955 0.406713 O\n0.747887 0.663086 0.103414 O\n0.798821 0.149920 0.593225 O\n0.221555 0.122116 0.953493 O\n0.254156 0.621414 0.434943 O\n0.222413 0.311074 0.135173 O\n0.243883 0.800716 0.622597 O\n0.778236 0.689126 0.864852 O\n0.755816 0.199071 0.377329 O\n0.778894 0.878039 0.046596 O\n0.745697 0.378405 0.564961 O\n0.752751 0.684827 0.324614 O\n0.729394 0.109278 0.779815 O\n0.713426 0.474990 0.154542 O\n0.760301 0.930875 0.572916 O\n0.247054 0.315062 0.675340 O\n0.270567 0.890740 0.220185 O\n0.286531 0.525001 0.845385 O\n0.239474 0.069046 0.427101 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-O-P-Sb",
"density": 3.8612898855605913,
"density_atomic": 0.07528649012794464,
"volume": 637.5645871978761,
"volume_molar": 7.998966016035216,
"formula_full": "Co4 Sb4 P8 O32",
"formula_reduced": "CoSb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -353.97412404,
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"energy_uncorrected": -325.43812404,
"band_gap": 1.6389000000000005,
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"is_magnetic": true,
"total_magnetization": 0.0010134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.976000Z",
"spacegroup": 2
},
{
"id": "mp-554535",
"created_at": "2022-09-04T14:41:22.247538Z",
"structure_string": "K8 Mn4 P8 O28\n1.0\n5.603698 0.000000 0.000000\n0.000000 9.697725 0.000000\n0.000000 6.481763 12.466071\nK Mn P O\n8 4 8 28\ndirect\n0.266758 0.490593 0.139006 K\n0.233242 0.490593 0.639006 K\n0.726935 0.964897 0.676533 K\n0.733242 0.509407 0.860994 K\n0.273065 0.035103 0.323467 K\n0.766758 0.509407 0.360994 K\n0.773065 0.964897 0.176533 K\n0.226935 0.035103 0.823467 K\n0.242277 0.233084 0.018133 Mn\n0.742277 0.766916 0.481867 Mn\n0.257723 0.233084 0.518133 Mn\n0.757723 0.766916 0.981867 Mn\n0.259375 0.668564 0.362242 P\n0.240625 0.668564 0.862242 P\n0.224632 0.826943 0.620875 P\n0.759375 0.331436 0.137758 P\n0.775368 0.173057 0.379125 P\n0.275368 0.826943 0.120875 P\n0.724632 0.173057 0.879125 P\n0.740625 0.331436 0.637758 P\n0.045273 0.743560 0.387917 O\n0.497475 0.750536 0.355719 O\n0.954727 0.256440 0.612083 O\n0.026886 0.218977 0.397476 O\n0.973114 0.781023 0.602524 O\n0.732319 0.020199 0.872008 O\n0.229086 0.491953 0.929976 O\n0.267681 0.979801 0.127992 O\n0.002525 0.750536 0.855719 O\n0.199581 0.687687 0.241278 O\n0.914242 0.190512 0.950543 O\n0.767681 0.020199 0.372008 O\n0.502525 0.249464 0.644281 O\n0.232319 0.979801 0.627992 O\n0.300419 0.687687 0.741278 O\n0.800419 0.312313 0.758722 O\n0.270914 0.491953 0.429976 O\n0.545273 0.256440 0.112083 O\n0.770914 0.508047 0.070024 O\n0.729086 0.508047 0.570024 O\n0.997475 0.249464 0.144281 O\n0.699581 0.312313 0.258722 O\n0.585758 0.190512 0.450543 O\n0.473114 0.218977 0.897476 O\n0.414242 0.809488 0.549457 O\n0.526886 0.781023 0.102524 O\n0.454727 0.743560 0.887917 O\n0.085758 0.809488 0.049457 O\n",
"nsites": 48,
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"elements": [
"K",
"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P",
"density": 3.0108114976961944,
"density_atomic": 0.07085443754730096,
"volume": 677.4452195454405,
"volume_molar": 8.499313477691137,
"formula_full": "K8 Mn4 P8 O28",
"formula_reduced": "K2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -353.97988858,
"energy_per_atom": -7.3745810120833335,
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"updated_at": "2021-11-28T01:35:19.699000Z",
"spacegroup": 14
},
{
"id": "mp-850951",
"created_at": "2022-09-04T14:43:51.607558Z",
"structure_string": "Li6 Mn2 V2 P8 O28\n1.0\n-2.721435 6.705571 -0.019667\n-5.068647 -0.094321 8.382103\n5.024323 -0.100901 8.377700\nLi Mn V P O\n6 2 2 8 28\ndirect\n0.337858 0.167222 0.684283 Li\n0.338965 0.666897 0.184583 Li\n0.904763 0.492127 0.669620 Li\n0.904062 0.991280 0.169854 Li\n0.657033 0.440602 0.916503 Li\n0.656628 0.940931 0.415737 Li\n0.729995 0.225443 0.758257 Mn\n0.730137 0.725566 0.258229 Mn\n0.276197 0.006915 0.497540 V\n0.275214 0.506866 0.997962 V\n0.475535 0.659266 0.526609 P\n0.474535 0.159444 0.026385 P\n0.919557 0.819389 0.962251 P\n0.919358 0.319336 0.462479 P\n0.088358 0.709432 0.587949 P\n0.087827 0.208484 0.088199 P\n0.521971 0.775813 0.902655 P\n0.521772 0.275674 0.403318 P\n0.121891 0.070298 0.264674 O\n0.120915 0.570976 0.763827 O\n0.117358 0.203590 0.490613 O\n0.117846 0.703475 0.990919 O\n0.495570 0.669075 0.370712 O\n0.494314 0.170150 0.870106 O\n0.479901 0.818576 0.521935 O\n0.478668 0.318320 0.022728 O\n0.415655 0.936258 0.734548 O\n0.414983 0.436102 0.235477 O\n0.094331 0.870893 0.568845 O\n0.092573 0.370775 0.067518 O\n0.256454 0.643465 0.526724 O\n0.255741 0.142845 0.026738 O\n0.757961 0.732737 0.927477 O\n0.757617 0.232520 0.428308 O\n0.925998 0.817760 0.122055 O\n0.926062 0.318251 0.622109 O\n0.631026 0.510208 0.684953 O\n0.630261 0.010367 0.184496 O\n0.490268 0.793269 0.043823 O\n0.490057 0.292680 0.544735 O\n0.475152 0.626905 0.906990 O\n0.475296 0.126738 0.407273 O\n0.889012 0.221885 0.980792 O\n0.889524 0.724333 0.479012 O\n0.861730 0.489117 0.315077 O\n0.863031 0.989132 0.815121 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.7799337155001416,
"density_atomic": 0.0811325889824743,
"volume": 566.9731556321542,
"volume_molar": 7.422591631213521,
"formula_full": "Li6 Mn2 V2 P8 O28",
"formula_reduced": "Li3MnV(P2O7)2",
"formula_anonymous": "ABC3D4E14",
"energy": -353.98308493,
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"updated_at": "2021-11-28T01:36:21.415000Z",
"spacegroup": 1
},
{
"id": "mp-1198166",
"created_at": "2022-09-04T14:47:27.933731Z",
"structure_string": "Na8 Mn4 P8 O28\n1.0\n-1.097620 5.824043 3.100507\n7.444302 5.792041 -2.205660\n-1.120033 5.767037 -9.544897\nNa Mn P O\n8 4 8 28\ndirect\n0.601623 0.860769 0.657180 Na\n0.419801 0.139568 0.345038 Na\n0.182004 0.852341 0.103247 Na\n0.759632 0.146534 0.863391 Na\n0.969277 0.176504 0.525702 Na\n0.033193 0.819115 0.475655 Na\n0.410518 0.516218 0.023954 Na\n0.864444 0.483013 0.952219 Na\n0.655109 0.489507 0.273009 Mn\n0.728863 0.887957 0.221090 Mn\n0.349636 0.504052 0.734404 Mn\n0.271966 0.105679 0.787042 Mn\n0.942428 0.170369 0.216598 P\n0.573227 0.702455 0.462104 P\n0.303656 0.188303 0.043513 P\n0.868405 0.456020 0.688937 P\n0.069704 0.822234 0.790605 P\n0.420047 0.290975 0.545472 P\n0.709697 0.803392 0.960312 P\n0.131441 0.538695 0.316567 P\n0.090429 0.264955 0.102069 O\n0.362321 0.335202 0.943603 O\n0.248543 0.091721 0.979584 O\n0.458677 0.086301 0.162969 O\n0.739130 0.307192 0.191490 O\n0.058592 0.100335 0.350347 O\n0.918427 0.043065 0.176831 O\n0.761483 0.541778 0.540001 O\n0.557755 0.703085 0.324823 O\n0.646105 0.846663 0.447379 O\n0.381239 0.688219 0.542140 O\n0.690874 0.467977 0.783667 O\n0.969081 0.283499 0.709374 O\n0.019389 0.544719 0.695679 O\n0.926584 0.722019 0.905366 O\n0.636494 0.658068 0.049601 O\n0.566278 0.918481 0.837212 O\n0.769054 0.890859 0.031734 O\n0.274804 0.692088 0.806484 O\n0.948821 0.898477 0.657581 O\n0.094348 0.942931 0.838988 O\n0.235720 0.452331 0.467662 O\n0.340964 0.147179 0.567088 O\n0.611089 0.296484 0.462545 O\n0.446821 0.291947 0.681417 O\n0.029861 0.710749 0.296740 O\n0.314376 0.527335 0.225468 O\n0.979970 0.449836 0.312222 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"P",
"O"
],
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"density": 2.906382283880514,
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"volume": 628.1586251277538,
"volume_molar": 7.880957625265431,
"formula_full": "Na8 Mn4 P8 O28",
"formula_reduced": "Na2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -354.00164413,
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"energy": -354.05521792,
"energy_per_atom": -6.808754190769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.01921792,
"band_gap": 1.2654999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.476000Z",
"spacegroup": 11
}
]
}