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{
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"results": [
{
"id": "mp-1246154",
"created_at": "2022-09-04T14:44:17.696139Z",
"structure_string": "Cr6 Pb6 N10\n1.0\n5.781295 -0.106262 0.213107\n-0.782617 7.435390 0.329653\n-1.682201 -2.602754 7.822303\nCr Pb N\n6 6 10\ndirect\n0.933680 0.323105 0.972946 Cr\n0.066320 0.676895 0.027054 Cr\n0.685576 0.999046 0.602869 Cr\n0.314424 0.000954 0.397131 Cr\n0.086769 0.927936 0.722188 Cr\n0.913231 0.072064 0.277812 Cr\n0.760007 0.447182 0.540291 Pb\n0.239993 0.552818 0.459709 Pb\n0.568523 0.802957 0.865912 Pb\n0.431477 0.197043 0.134088 Pb\n0.618463 0.670055 0.228115 Pb\n0.381537 0.329945 0.771885 Pb\n0.932287 0.142857 0.775290 N\n0.067713 0.857143 0.224710 N\n0.825834 0.795789 0.571187 N\n0.174166 0.204211 0.428813 N\n0.775820 0.525543 0.966106 N\n0.224180 0.474457 0.033894 N\n0.349428 0.949208 0.605731 N\n0.650572 0.050792 0.394269 N\n0.117666 0.808404 0.880647 N\n0.882334 0.191596 0.119353 N\n",
"nsites": 22,
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"elements": [
"Cr",
"Pb",
"N"
],
"chemical_system": "Cr-N-Pb",
"density": 8.189874602618259,
"density_atomic": 0.06400571038738787,
"volume": 343.71933171036306,
"volume_molar": 9.408755443149717,
"formula_full": "Cr6 Pb6 N10",
"formula_reduced": "Cr3Pb3N5",
"formula_anonymous": "A3B3C5",
"energy": -166.38147494,
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"updated_at": "2021-11-28T01:36:37.157000Z",
"spacegroup": 2
},
{
"id": "mp-1204454",
"created_at": "2022-09-04T14:44:17.718842Z",
"structure_string": "V4 Br20 N12\n1.0\n0.000000 0.000000 -8.133134\n0.000000 -12.393646 0.000000\n-11.368557 0.000000 0.000000\nV Br N\n4 20 12\ndirect\n0.344031 0.750000 0.405477 V\n0.155969 0.750000 0.905477 V\n0.655969 0.250000 0.594523 V\n0.844031 0.250000 0.094523 V\n0.310628 0.529534 0.360560 Br\n0.189372 0.970466 0.860560 Br\n0.689372 0.029534 0.639440 Br\n0.810628 0.470466 0.139440 Br\n0.689372 0.470466 0.639440 Br\n0.810628 0.029534 0.139440 Br\n0.310628 0.970466 0.360560 Br\n0.189372 0.529534 0.860560 Br\n0.057256 0.750000 0.455889 Br\n0.442744 0.750000 0.955889 Br\n0.942744 0.250000 0.544111 Br\n0.557256 0.250000 0.044111 Br\n0.055862 0.750000 0.200375 Br\n0.444138 0.750000 0.700375 Br\n0.944138 0.250000 0.799625 Br\n0.555862 0.250000 0.299625 Br\n0.574894 0.750000 0.279905 Br\n0.925106 0.750000 0.779905 Br\n0.425106 0.250000 0.720095 Br\n0.074894 0.250000 0.220095 Br\n0.815899 0.490905 0.295158 N\n0.684101 0.009095 0.795158 N\n0.184101 0.990905 0.704842 N\n0.315899 0.509095 0.204842 N\n0.184101 0.509095 0.704842 N\n0.315899 0.990905 0.204842 N\n0.815899 0.009095 0.295158 N\n0.684101 0.490905 0.795158 N\n0.421639 0.750000 0.539802 N\n0.078361 0.750000 0.039802 N\n0.578361 0.250000 0.460198 N\n0.921639 0.250000 0.960198 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"V",
"Br",
"N"
],
"chemical_system": "Br-N-V",
"density": 2.8545439851457037,
"density_atomic": 0.03141522266230757,
"volume": 1145.9412650668019,
"volume_molar": 19.169498891457643,
"formula_full": "V4 Br20 N12",
"formula_reduced": "VBr5N3",
"formula_anonymous": "AB3C5",
"energy": -148.89988481,
"energy_per_atom": -4.136107911388889,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -144.56788481,
"band_gap": 0.2773,
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"is_magnetic": true,
"total_magnetization": 12.005612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.909000Z",
"spacegroup": 62
},
{
"id": "mp-768651",
"created_at": "2022-09-04T14:44:17.770814Z",
"structure_string": "Li10 Mn4 P6 O24\n1.0\n8.502636 0.000000 0.000000\n-4.195536 7.432248 0.000000\n-4.059106 -2.355282 8.127633\nLi Mn P O\n10 4 6 24\ndirect\n0.314085 0.511836 0.391995 Li\n0.374557 0.054937 0.107193 Li\n0.093645 0.217670 0.602093 Li\n0.664833 0.196943 0.405057 Li\n0.021418 0.304926 0.104250 Li\n0.327020 0.777225 0.591414 Li\n0.823807 0.753266 0.211362 Li\n0.216745 0.271988 0.909175 Li\n0.609767 0.929911 0.894161 Li\n0.924819 0.646640 0.850287 Li\n0.726428 0.854598 0.570075 Mn\n0.307811 0.644866 0.973580 Mn\n0.679104 0.346791 0.022301 Mn\n0.303424 0.142214 0.445797 Mn\n0.815878 0.246962 0.757756 P\n0.784637 0.054538 0.245633 P\n0.497648 0.442044 0.252158 P\n0.483158 0.537131 0.745917 P\n0.200223 0.953783 0.751989 P\n0.182930 0.733571 0.241047 P\n0.291599 0.421769 0.115918 O\n0.588331 0.589272 0.407989 O\n0.371738 0.765789 0.404918 O\n0.240909 0.793467 0.104329 O\n0.919258 0.143579 0.740249 O\n0.648007 0.856603 0.118629 O\n0.433918 0.245307 0.284912 O\n0.803108 0.041562 0.417403 O\n0.977753 0.460514 0.812537 O\n0.675951 0.162224 0.186534 O\n0.003009 0.157064 0.261440 O\n0.650395 0.496390 0.187797 O\n0.335772 0.484341 0.818503 O\n0.981027 0.831022 0.733085 O\n0.305439 0.841236 0.779631 O\n0.016772 0.520054 0.181354 O\n0.179848 0.023914 0.597541 O\n0.561985 0.739935 0.725511 O\n0.335542 0.128516 0.905235 O\n0.107301 0.852195 0.279045 O\n0.758032 0.190854 0.895577 O\n0.618128 0.186570 0.591978 O\n0.342442 0.396230 0.570481 O\n0.669701 0.522954 0.857464 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.7771511562408273,
"density_atomic": 0.08566724716137193,
"volume": 513.6151966820753,
"volume_molar": 7.029688661123959,
"formula_full": "Li10 Mn4 P6 O24",
"formula_reduced": "Li5Mn2(PO4)3",
"formula_anonymous": "A2B3C5D12",
"energy": -322.55430374,
"energy_per_atom": -7.330779630454546,
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"energy_uncorrected": -299.39430374,
"band_gap": 3.872900000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.756000Z",
"spacegroup": 1
},
{
"id": "mp-1029619",
"created_at": "2022-09-04T14:44:17.618049Z",
"structure_string": "Ba12 Re24 N48\n1.0\n11.111659 0.000000 0.000000\n0.000000 11.111659 0.000000\n0.000000 0.000000 11.111659\nBa Re N\n12 24 48\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.146207 0.853793 0.353793 Ba\n0.853793 0.353793 0.146207 Ba\n0.353793 0.146207 0.853793 Ba\n0.646207 0.646207 0.646207 Ba\n0.853793 0.146207 0.646207 Ba\n0.146207 0.646207 0.853793 Ba\n0.646207 0.853793 0.146207 Ba\n0.353793 0.353793 0.353793 Ba\n0.412589 0.673962 0.344976 Re\n0.587411 0.173962 0.155024 Re\n0.087411 0.326038 0.844976 Re\n0.912589 0.826038 0.655024 Re\n0.344976 0.412589 0.673962 Re\n0.155024 0.587411 0.173962 Re\n0.844976 0.087411 0.326038 Re\n0.655024 0.912589 0.826038 Re\n0.673962 0.344976 0.412589 Re\n0.173962 0.155024 0.587411 Re\n0.326038 0.844976 0.087411 Re\n0.826038 0.655024 0.912589 Re\n0.587411 0.326038 0.655024 Re\n0.412589 0.826038 0.844976 Re\n0.912589 0.673962 0.155024 Re\n0.087411 0.173962 0.344976 Re\n0.655024 0.587411 0.326038 Re\n0.844976 0.412589 0.826038 Re\n0.155024 0.912589 0.673962 Re\n0.344976 0.087411 0.173962 Re\n0.326038 0.655024 0.587411 Re\n0.826038 0.844976 0.412589 Re\n0.673962 0.155024 0.912589 Re\n0.173962 0.344976 0.087411 Re\n0.395218 0.805687 0.250772 N\n0.604782 0.305687 0.249228 N\n0.104782 0.194313 0.750772 N\n0.895218 0.694313 0.749228 N\n0.250772 0.395218 0.805687 N\n0.249228 0.604782 0.305687 N\n0.750772 0.104782 0.194313 N\n0.749228 0.895218 0.694313 N\n0.805687 0.250772 0.395218 N\n0.305687 0.249228 0.604782 N\n0.194313 0.750772 0.104782 N\n0.694313 0.749228 0.895218 N\n0.604782 0.194313 0.749228 N\n0.395218 0.694313 0.750772 N\n0.895218 0.805687 0.249228 N\n0.104782 0.305687 0.250772 N\n0.749228 0.604782 0.194313 N\n0.750772 0.395218 0.694313 N\n0.249228 0.895218 0.805687 N\n0.250772 0.104782 0.305687 N\n0.194313 0.749228 0.604782 N\n0.694313 0.750772 0.395218 N\n0.805687 0.249228 0.895218 N\n0.305687 0.250772 0.104782 N\n0.459931 0.727575 0.507008 N\n0.540069 0.227575 0.992992 N\n0.040069 0.272425 0.007008 N\n0.959931 0.772425 0.492992 N\n0.507008 0.459931 0.727575 N\n0.992992 0.540069 0.227575 N\n0.007008 0.040069 0.272425 N\n0.492992 0.959931 0.772425 N\n0.727575 0.507008 0.459931 N\n0.227575 0.992992 0.540069 N\n0.272425 0.007008 0.040069 N\n0.772425 0.492992 0.959931 N\n0.540069 0.272425 0.492992 N\n0.459931 0.772425 0.007008 N\n0.959931 0.727575 0.992992 N\n0.040069 0.227575 0.507008 N\n0.492992 0.540069 0.272425 N\n0.007008 0.459931 0.772425 N\n0.992992 0.959931 0.727575 N\n0.507008 0.040069 0.227575 N\n0.272425 0.492992 0.540069 N\n0.772425 0.007008 0.459931 N\n0.727575 0.992992 0.959931 N\n0.227575 0.507008 0.040069 N\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ba",
"Re",
"N"
],
"chemical_system": "Ba-N-Re",
"density": 8.21735131529695,
"density_atomic": 0.061226942251809816,
"volume": 1371.9450442997916,
"volume_molar": 9.835769252092597,
"formula_full": "Ba12 Re24 N48",
"formula_reduced": "Ba(ReN2)2",
"formula_anonymous": "AB2C4",
"energy": -759.5676342800001,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:32.261000Z",
"spacegroup": 205
},
{
"id": "mp-1184263",
"created_at": "2022-09-04T14:44:17.618947Z",
"structure_string": "Eu2 Tl1 Hg1\n1.0\n0.000000 3.951216 3.951216\n3.951216 0.000000 3.951216\n3.951216 3.951216 0.000000\nEu Tl Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Tl",
"Hg"
],
"chemical_system": "Eu-Hg-Tl",
"density": 9.541410023821978,
"density_atomic": 0.03242184164830154,
"volume": 123.3736208877433,
"volume_molar": 18.57433277642166,
"formula_full": "Eu2 Tl1 Hg1",
"formula_reduced": "Eu2TlHg",
"formula_anonymous": "ABC2",
"energy": -25.18193653,
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"updated_at": "2021-11-28T01:36:27.534000Z",
"spacegroup": 225
},
{
"id": "mp-1210879",
"created_at": "2022-09-04T14:44:17.633129Z",
"structure_string": "Na4 Ge2 H28 S6 O14\n1.0\n7.094734 0.000000 0.000000\n-2.843911 9.154025 0.000000\n-0.505305 -0.548913 10.085637\nNa Ge H S O\n4 2 28 6 14\ndirect\n0.200141 0.140965 0.554129 Na\n0.799859 0.859035 0.445871 Na\n0.400552 0.029348 0.845802 Na\n0.599448 0.970652 0.154198 Na\n0.069743 0.413795 0.112578 Ge\n0.930257 0.586205 0.887422 Ge\n0.060982 0.077239 0.277602 H\n0.939018 0.922761 0.722398 H\n0.235137 0.742888 0.227844 H\n0.764863 0.257112 0.772156 H\n0.074280 0.659095 0.431677 H\n0.925720 0.340905 0.568323 H\n0.461597 0.325825 0.756226 H\n0.538403 0.674175 0.243774 H\n0.575517 0.361065 0.497372 H\n0.424483 0.638935 0.502628 H\n0.326471 0.165114 0.081451 H\n0.673529 0.834886 0.918549 H\n0.444157 0.343416 0.365794 H\n0.555843 0.656584 0.634206 H\n0.551436 0.099447 0.396166 H\n0.448564 0.900553 0.603834 H\n0.042871 0.361411 0.438520 H\n0.957129 0.638589 0.561480 H\n0.259144 0.305597 0.816818 H\n0.740856 0.694403 0.183182 H\n0.776303 0.140731 0.414345 H\n0.223697 0.859269 0.585655 H\n0.550721 0.246045 0.063210 H\n0.449279 0.753955 0.936790 H\n0.149498 0.949223 0.302925 H\n0.850502 0.050777 0.697075 H\n0.166546 0.831294 0.115472 H\n0.833454 0.168706 0.884528 H\n0.784982 0.478143 0.072912 S\n0.215018 0.521857 0.927088 S\n0.012795 0.178743 0.085907 S\n0.987205 0.821257 0.914093 S\n0.233758 0.522249 0.298802 S\n0.766242 0.477751 0.701198 S\n0.477982 0.288735 0.438725 O\n0.522018 0.711264 0.561275 O\n0.250226 0.843548 0.199452 O\n0.749774 0.156452 0.800548 O\n0.455526 0.148008 0.067022 O\n0.544474 0.851992 0.932978 O\n0.660411 0.058521 0.380918 O\n0.339589 0.941479 0.619082 O\n0.024962 0.713105 0.500286 O\n0.975038 0.286895 0.499714 O\n0.084493 0.014493 0.348636 O\n0.915507 0.985507 0.651364 O\n0.332576 0.252118 0.765449 O\n0.667424 0.747882 0.234551 O\n",
"nsites": 54,
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"elements": [
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"Ge",
"H",
"S",
"O"
],
"chemical_system": "Ge-H-Na-O-S",
"density": 1.728549963897093,
"density_atomic": 0.08244080338226487,
"volume": 655.0154509000914,
"volume_molar": 7.304806009805962,
"formula_full": "Na4 Ge2 H28 S6 O14",
"formula_reduced": "Na2GeH14S3O7",
"formula_anonymous": "AB2C3D7E14",
"energy": -269.79349876000003,
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"band_gap": 2.7038,
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"updated_at": "2021-11-28T01:36:42.354000Z",
"spacegroup": 2
},
{
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