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{
"id": "mp-1106227",
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{
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{
"id": "mp-571281",
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"structure_string": "Ge6 N8\n1.0\n-3.436678 3.436678 3.436678\n3.436678 -3.436678 3.436678\n3.436678 3.436678 -3.436678\nGe N\n6 8\ndirect\n0.875000 0.250000 0.125000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.625000 0.750000 0.375000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.500000 0.000000 0.945020 N\n0.000000 0.445020 0.500000 N\n0.554980 0.554980 0.554980 N\n0.945020 0.500000 0.000000 N\n0.054980 0.054980 0.054980 N\n0.500000 0.000000 0.445020 N\n0.445020 0.500000 0.000000 N\n0.000000 0.945020 0.500000 N\n",
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{
"id": "mp-1245791",
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"structure_string": "K4 Ni4 N4\n1.0\n10.416618 0.000000 0.000000\n0.000000 3.432122 0.000000\n0.000000 0.000000 6.069777\nK Ni N\n4 4 4\ndirect\n0.658237 0.250000 0.069610 K\n0.158237 0.250000 0.430390 K\n0.341763 0.750000 0.930390 K\n0.841763 0.750000 0.569610 K\n0.555057 0.250000 0.586251 Ni\n0.055057 0.250000 0.913749 Ni\n0.444943 0.750000 0.413749 Ni\n0.944943 0.750000 0.086251 Ni\n0.927937 0.250000 0.172344 N\n0.427937 0.250000 0.327656 N\n0.072063 0.750000 0.827656 N\n0.572063 0.750000 0.672344 N\n",
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{
"id": "mp-1245072",
"created_at": "2022-09-04T14:42:11.154777Z",
"structure_string": "Cr16 Fe16 O48\n1.0\n10.346688 0.162152 0.314194\n0.152939 10.116540 0.433764\n0.300811 0.432292 9.942615\nCr Fe O\n16 16 48\ndirect\n0.987240 0.002840 0.384784 Cr\n0.462370 0.082935 0.979541 Cr\n0.670741 0.053732 0.384887 Cr\n0.569424 0.445757 0.521525 Cr\n0.722747 0.212647 0.812518 Cr\n0.252228 0.635572 0.536598 Cr\n0.873836 0.700747 0.780961 Cr\n0.284159 0.313367 0.476060 Cr\n0.202558 0.182307 0.858008 Cr\n0.778813 0.800526 0.424885 Cr\n0.139360 0.460265 0.750666 Cr\n0.795600 0.438178 0.311809 Cr\n0.487127 0.722484 0.597371 Cr\n0.115948 0.695668 0.980386 Cr\n0.510646 0.708390 0.288183 Cr\n0.455967 0.143901 0.635359 Cr\n0.649817 0.527195 0.046860 Fe\n0.231326 0.354829 0.044514 Fe\n0.252605 0.995971 0.479065 Fe\n0.710660 0.001338 0.069613 Fe\n0.735830 0.491811 0.747405 Fe\n0.988224 0.063159 0.045499 Fe\n0.522395 0.285450 0.232201 Fe\n0.556911 0.767905 0.934547 Fe\n0.698855 0.933633 0.701187 Fe\n0.248752 0.563654 0.259301 Fe\n0.999350 0.107140 0.709464 Fe\n0.303662 0.861395 0.770213 Fe\n0.905707 0.682132 0.189266 Fe\n0.145620 0.813109 0.245716 Fe\n0.943045 0.399395 0.980742 Fe\n0.475073 0.431642 0.839938 Fe\n0.337754 0.725250 0.223504 O\n0.214834 0.638596 0.712054 O\n0.081159 0.269827 0.732202 O\n0.710082 0.352804 0.630484 O\n0.777919 0.770435 0.628639 O\n0.510779 0.823467 0.745907 O\n0.713413 0.929751 0.260882 O\n0.470892 0.552255 0.967990 O\n0.151414 0.665094 0.397462 O\n0.590943 0.046388 0.570288 O\n0.099730 0.624168 0.163666 O\n0.964112 0.828888 0.363834 O\n0.536638 0.169117 0.813357 O\n0.313348 0.069033 0.725897 O\n0.073871 0.047845 0.540493 O\n0.915659 0.352968 0.375979 O\n0.554575 0.547467 0.682581 O\n0.658291 0.375644 0.898692 O\n0.002074 0.764566 0.864498 O\n0.373553 0.133879 0.456274 O\n0.319940 0.829846 0.553855 O\n0.438519 0.915936 0.995435 O\n0.265912 0.759639 0.939243 O\n0.582713 0.788466 0.439090 O\n0.827394 0.144250 0.972461 O\n0.819570 0.081007 0.713727 O\n0.303857 0.388312 0.218394 O\n0.121297 0.504579 0.949120 O\n0.689552 0.910039 0.897162 O\n0.691164 0.211877 0.318338 O\n0.791517 0.621353 0.350042 O\n0.298137 0.364656 0.837765 O\n0.923234 0.509538 0.776421 O\n0.190254 0.459449 0.553052 O\n0.311665 0.170996 0.019495 O\n0.079119 0.251462 0.012234 O\n0.829792 0.497026 0.119456 O\n0.439015 0.322869 0.587352 O\n0.712416 0.642558 0.868511 O\n0.951759 0.093726 0.232202 O\n0.031274 0.857765 0.097153 O\n0.555762 0.139931 0.111825 O\n0.083077 0.034537 0.868869 O\n0.601981 0.712487 0.122531 O\n0.811980 0.985852 0.474546 O\n0.174878 0.977745 0.314651 O\n0.422256 0.594417 0.464489 O\n0.598152 0.437595 0.321609 O\n",
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"formula_full": "Cr16 Fe16 O48",
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{
"id": "mp-1174405",
"created_at": "2022-09-04T14:42:10.663558Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.954358 0.000000 0.000000\n-1.477179 2.552440 -0.176715\n0.000000 -0.022805 24.366390\nLi Mn Co O\n6 2 2 10\ndirect\n0.096152 0.192304 0.288456 Li\n0.501659 0.003318 0.504978 Li\n0.900000 0.800000 0.700000 Li\n0.298341 0.596682 0.895022 Li\n0.703848 0.407696 0.111544 Li\n0.400000 0.800000 0.200000 Li\n0.999957 0.999915 0.999872 Mn\n0.800043 0.600085 0.400128 Mn\n0.200147 0.400294 0.600441 Co\n0.599853 0.199706 0.799559 Co\n0.148567 0.297134 0.445701 O\n0.548121 0.096243 0.644364 O\n0.948282 0.896564 0.844845 O\n0.347462 0.694923 0.042385 O\n0.750259 0.500518 0.250777 O\n0.049741 0.099482 0.149223 O\n0.452538 0.905077 0.357615 O\n0.851718 0.703436 0.555155 O\n0.251879 0.503757 0.755636 O\n0.651433 0.302866 0.954299 O\n",
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{
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{
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"structure_string": "Li1 Mo6 Se8\n1.0\n4.745450 -4.859183 0.000000\n4.745450 4.859183 0.000000\n-0.230192 0.000000 6.788075\nLi Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.768383 0.583327 0.449200 Mo\n0.449200 0.768383 0.583327 Mo\n0.583327 0.449200 0.768383 Mo\n0.231617 0.416673 0.550800 Mo\n0.550800 0.231617 0.416673 Mo\n0.416673 0.550800 0.231617 Mo\n0.776429 0.776429 0.776429 Se\n0.223571 0.223571 0.223571 Se\n0.256161 0.619052 0.873949 Se\n0.873949 0.256161 0.619052 Se\n0.619052 0.873949 0.256161 Se\n0.743839 0.380948 0.126051 Se\n0.126051 0.743839 0.380948 Se\n0.380948 0.126051 0.743839 Se\n",
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{
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{
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"structure_string": "Li4 Ti2 V3 Cu3 O16\n1.0\n-5.822586 0.000000 0.000000\n2.911508 5.244072 0.000000\n-0.010046 -0.644348 -9.664245\nLi Ti V Cu O\n4 2 3 3 16\ndirect\n0.329641 0.322731 0.089527 Li\n0.004490 0.992240 0.003435 Li\n0.999343 0.005692 0.514841 Li\n0.653809 0.697882 0.598367 Li\n0.351994 0.292643 0.514337 Ti\n0.670329 0.663931 0.994771 Ti\n0.839772 0.817208 0.280726 V\n0.179749 0.650652 0.764705 V\n0.348768 0.803826 0.276947 V\n0.661990 0.172333 0.795981 Cu\n0.165656 0.173323 0.795338 Cu\n0.837410 0.333216 0.296272 Cu\n0.670902 0.142944 0.408572 O\n0.469716 0.062543 0.654284 O\n0.318099 0.364128 0.883644 O\n0.006962 0.986389 0.707489 O\n0.014388 0.994058 0.196093 O\n0.182253 0.151811 0.412446 O\n0.454723 0.528771 0.647965 O\n0.022438 0.528478 0.647864 O\n0.839384 0.322510 0.918998 O\n0.167611 0.685093 0.390678 O\n0.960510 0.541804 0.161121 O\n0.494237 0.532824 0.160958 O\n0.644727 0.685677 0.392460 O\n0.853664 0.794685 0.908805 O\n0.505979 0.959764 0.167450 O\n0.351759 0.792840 0.908084 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-Ti-V",
"density": 4.068229186684533,
"density_atomic": 0.09488674359619577,
"volume": 295.088638716047,
"volume_molar": 6.346661853660074,
"formula_full": "Li4 Ti2 V3 Cu3 O16",
"formula_reduced": "Li4Ti2V3Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -130.84815627,
"energy_per_atom": -4.673148438214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.75615627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7708988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.496000Z",
"spacegroup": 1
},
{
"id": "mp-554993",
"created_at": "2022-09-04T14:42:10.682262Z",
"structure_string": "Pd6 Pb4 S4\n1.0\n-4.241783 4.241783 4.241783\n4.241783 -4.241783 4.241783\n4.241783 4.241783 -4.241783\nPd Pb S\n6 4 4\ndirect\n0.982117 0.232117 0.750000 Pd\n0.750000 0.982117 0.232117 Pd\n0.232117 0.750000 0.982117 Pd\n0.517883 0.267883 0.250000 Pd\n0.250000 0.517883 0.267883 Pd\n0.267883 0.250000 0.517883 Pd\n0.504801 0.500000 0.000000 Pb\n0.500000 0.000000 0.504801 Pb\n0.995199 0.995199 0.995199 Pb\n0.000000 0.504801 0.500000 Pb\n0.500000 0.000000 0.950201 S\n0.549799 0.549799 0.549799 S\n0.000000 0.950201 0.500000 S\n0.950201 0.500000 0.000000 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Pd",
"Pb",
"S"
],
"chemical_system": "Pb-Pd-S",
"density": 8.678853318443117,
"density_atomic": 0.045858801734771706,
"volume": 305.28490650432155,
"volume_molar": 13.131919134803313,
"formula_full": "Pd6 Pb4 S4",
"formula_reduced": "Pd3(PbS)2",
"formula_anonymous": "A2B2C3",
"energy": -70.37994488,
"energy_per_atom": -5.02713892,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.36794488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.045000Z",
"spacegroup": 199
},
{
"id": "mp-1174378",
"created_at": "2022-09-04T14:42:06.474447Z",
"structure_string": "Li8 Mn6 O14\n1.0\n1.442472 10.490552 0.000000\n-1.442472 10.490552 0.000000\n0.000000 1.742480 8.636385\nLi Mn O\n8 6 14\ndirect\n0.500000 0.500000 0.500000 Li\n0.361297 0.361297 0.075357 Li\n0.215497 0.215497 0.647728 Li\n0.069898 0.069898 0.180126 Li\n0.930102 0.930102 0.819874 Li\n0.784503 0.784503 0.352272 Li\n0.638703 0.638703 0.924643 Li\n0.500000 0.500000 0.000000 Li\n0.069258 0.069258 0.734391 Mn\n0.930742 0.930742 0.265609 Mn\n0.788956 0.788956 0.857502 Mn\n0.640677 0.640677 0.439072 Mn\n0.359323 0.359323 0.560928 Mn\n0.211044 0.211044 0.142498 Mn\n0.506032 0.506032 0.748835 O\n0.365863 0.365863 0.307236 O\n0.224257 0.224257 0.881505 O\n0.075579 0.075579 0.489077 O\n0.928745 0.928745 0.058324 O\n0.794441 0.794441 0.594320 O\n0.645165 0.645165 0.174141 O\n0.493968 0.493968 0.251165 O\n0.354835 0.354835 0.825859 O\n0.205559 0.205559 0.405680 O\n0.071255 0.071255 0.941676 O\n0.924421 0.924421 0.510923 O\n0.775743 0.775743 0.118495 O\n0.634137 0.634137 0.692764 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8699388682868667,
"density_atomic": 0.10712487018188672,
"volume": 261.3772128961179,
"volume_molar": 5.621608455417533,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy": -199.11447779,
"energy_per_atom": -7.111231349642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.48847779,
"band_gap": 1.1789,
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"is_magnetic": true,
"total_magnetization": 21.9993841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.317000Z",
"spacegroup": 12
}
]
}