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{
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"results": [
{
"id": "mp-1192921",
"created_at": "2022-09-04T14:40:51.733462Z",
"structure_string": "Sn2 H14 C4 Se2 Cl2 O6\n1.0\n-7.129460 0.000000 0.000000\n1.867686 7.543935 0.000000\n-0.456596 -2.410618 -7.628655\nSn H C Se Cl O\n2 14 4 2 2 6\ndirect\n0.220392 0.922961 0.832416 Sn\n0.779608 0.077039 0.167584 Sn\n0.716376 0.513596 0.614520 H\n0.283624 0.486404 0.385480 H\n0.198271 0.718588 0.052346 H\n0.801729 0.281412 0.947654 H\n0.021701 0.603427 0.875920 H\n0.978299 0.396573 0.124080 H\n0.272929 0.597467 0.838912 H\n0.727071 0.402533 0.161088 H\n0.415888 0.204677 0.722189 H\n0.584112 0.795323 0.277811 H\n0.184292 0.246233 0.804106 H\n0.815708 0.753767 0.195894 H\n0.381122 0.290124 0.954941 H\n0.618878 0.709876 0.045059 H\n0.171771 0.678608 0.911100 C\n0.828229 0.321392 0.088900 C\n0.312990 0.203143 0.828805 C\n0.687010 0.796857 0.171195 C\n0.723275 0.833719 0.687087 Se\n0.276725 0.166281 0.312913 Se\n0.175180 0.767111 0.506024 Cl\n0.824820 0.232889 0.493976 Cl\n0.907289 0.926355 0.843310 O\n0.092711 0.073645 0.156690 O\n0.643362 0.595992 0.697590 O\n0.356638 0.404008 0.302410 O\n0.551511 0.920986 0.813009 O\n0.448489 0.079014 0.186991 O\n",
"nsites": 30,
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"elements": [
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"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Se-Sn",
"density": 2.527009710963037,
"density_atomic": 0.07311705750446085,
"volume": 410.3009752296133,
"volume_molar": 8.23630075599335,
"formula_full": "Sn2 H14 C4 Se2 Cl2 O6",
"formula_reduced": "SnH7C2SeClO3",
"formula_anonymous": "ABCD2E3F7",
"energy": -153.04770144,
"energy_per_atom": -5.101590048,
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"energy_uncorrected": -147.69770144,
"band_gap": 4.432,
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"updated_at": "2021-11-28T01:35:21.281000Z",
"spacegroup": 2
},
{
"id": "mp-1178080",
"created_at": "2022-09-04T14:43:39.984157Z",
"structure_string": "Li12 Mn3 Ni1 P4 C4 O28\n1.0\n6.581806 0.000000 0.000000\n0.000000 8.515234 0.000000\n0.000000 0.781857 9.960436\nLi Mn Ni P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.907765 0.619438 Li\n0.000000 0.903972 0.118860 Li\n0.224165 0.726933 0.876896 Li\n0.775835 0.726933 0.876896 Li\n0.224171 0.725637 0.376250 Li\n0.775829 0.725637 0.376250 Li\n0.724742 0.272901 0.621881 Li\n0.275258 0.272901 0.621881 Li\n0.725138 0.273752 0.124619 Li\n0.274862 0.273752 0.124619 Li\n0.500000 0.093393 0.880376 Li\n0.500000 0.093015 0.379884 Li\n0.500000 0.659704 0.611228 Mn\n0.500000 0.659508 0.111572 Mn\n0.000000 0.339819 0.888868 Mn\n0.000000 0.333164 0.396574 Ni\n0.000000 0.590107 0.636275 P\n0.000000 0.586377 0.141863 P\n0.500000 0.409093 0.860552 P\n0.500000 0.409678 0.359914 P\n0.500000 0.967359 0.648700 C\n0.500000 0.967163 0.148719 C\n0.000000 0.032695 0.851621 C\n0.000000 0.039386 0.351577 C\n0.500000 0.930024 0.525780 O\n0.000000 0.886207 0.821967 O\n0.500000 0.929476 0.025814 O\n0.500000 0.855790 0.746155 O\n0.000000 0.893354 0.321576 O\n0.500000 0.855805 0.246282 O\n0.184015 0.691026 0.583687 O\n0.815985 0.691026 0.583687 O\n0.183213 0.689084 0.088869 O\n0.816787 0.689084 0.088869 O\n0.500000 0.579696 0.905309 O\n0.000000 0.574795 0.793324 O\n0.500000 0.580117 0.404861 O\n0.000000 0.566500 0.299304 O\n0.500000 0.422617 0.703350 O\n0.000000 0.420676 0.588630 O\n0.500000 0.422570 0.202859 O\n0.000000 0.419677 0.091172 O\n0.316085 0.309494 0.914789 O\n0.683915 0.309494 0.914789 O\n0.686446 0.310969 0.413690 O\n0.313554 0.310969 0.413690 O\n0.000000 0.143945 0.754071 O\n0.500000 0.113390 0.678011 O\n0.000000 0.153733 0.256890 O\n0.000000 0.069486 0.974475 O\n0.500000 0.113188 0.177944 O\n0.000000 0.077163 0.474842 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Ni-O-P",
"density": 2.7566262858291206,
"density_atomic": 0.0931501010083018,
"volume": 558.2387934862852,
"volume_molar": 6.464985753974962,
"formula_full": "Li12 Mn3 Ni1 P4 C4 O28",
"formula_reduced": "Li12Mn3NiP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -377.42637085,
"energy_per_atom": -7.258199439423077,
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"energy_uncorrected": -350.64537085,
"band_gap": 2.8660000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9785996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.968000Z",
"spacegroup": 6
},
{
"id": "mp-1173738",
"created_at": "2022-09-04T14:40:52.629029Z",
"structure_string": "Na3 Mg4 Sc1 Si8 O22 F2\n1.0\n5.268176 0.468661 0.875825\n0.728065 8.661720 4.828909\n-0.571440 -0.031165 10.371993\nNa Mg Sc Si O F\n3 4 1 8 22 2\ndirect\n0.499819 0.278117 0.443840 Na\n0.499819 0.726968 0.545306 Na\n0.927616 0.528696 0.000321 Na\n0.000404 0.997898 0.004364 Mg\n0.499934 0.086862 0.826857 Mg\n0.499823 0.910396 0.180172 Mg\n0.000047 0.818135 0.364145 Mg\n0.999925 0.183128 0.634631 Sc\n0.207926 0.118076 0.335885 Si\n0.206889 0.459954 0.660664 Si\n0.285626 0.634152 0.168920 Si\n0.286806 0.801151 0.832912 Si\n0.714113 0.196397 0.169549 Si\n0.712547 0.365654 0.833260 Si\n0.791468 0.546688 0.336696 Si\n0.792003 0.881400 0.659273 Si\n0.068338 0.526464 0.249516 O\n0.197749 0.115648 0.493760 O\n0.068164 0.778399 0.750494 O\n0.200874 0.607731 0.503736 O\n0.273801 0.285554 0.668509 O\n0.216093 0.802167 0.167191 O\n0.291228 0.654610 0.000592 O\n0.432176 0.222857 0.242423 O\n0.214319 0.970500 0.831998 O\n0.271846 0.953286 0.331797 O\n0.430488 0.461797 0.761226 O\n0.571668 0.536493 0.238286 O\n0.705440 0.344215 0.001169 O\n0.724057 0.047236 0.667603 O\n0.784506 0.030346 0.166894 O\n0.573274 0.775192 0.764612 O\n0.785883 0.196782 0.832750 O\n0.726130 0.715516 0.332135 O\n0.799693 0.391333 0.493563 O\n0.930192 0.224684 0.249956 O\n0.795814 0.889054 0.503214 O\n0.930442 0.471561 0.751449 O\n0.293732 0.099656 0.000339 F\n0.709328 0.897247 0.999991 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Mg",
"Sc",
"Si",
"O",
"F"
],
"chemical_system": "F-Mg-Na-O-Sc-Si",
"density": 2.8956843523561604,
"density_atomic": 0.08446572016490607,
"volume": 473.5648961721545,
"volume_molar": 7.129686159358748,
"formula_full": "Na3 Mg4 Sc1 Si8 O22 F2",
"formula_reduced": "Na3Mg4ScSi8(O11F)2",
"formula_anonymous": "AB2C3D4E8F22",
"energy": -302.72821897,
"energy_per_atom": -7.56820547425,
"energy_above_hull": null,
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"energy_uncorrected": -286.69021897,
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"updated_at": "2021-11-28T01:35:02.490000Z",
"spacegroup": 1
},
{
"id": "mp-1391284",
"created_at": "2022-09-04T14:39:59.754748Z",
"structure_string": "Li1 Mn1 V1 P2 O8 F2\n1.0\n5.191618 0.000000 0.000000\n-0.641887 5.230456 0.000000\n-1.884251 -2.639386 6.630731\nLi Mn V P O F\n1 1 1 2 8 2\ndirect\n0.921345 0.389686 0.177115 Li\n0.506292 0.996346 0.504202 Mn\n0.999041 0.004332 0.993137 V\n0.440629 0.358328 0.759292 P\n0.555079 0.643782 0.241363 P\n0.274383 0.225128 0.911418 O\n0.360581 0.220404 0.603195 O\n0.365085 0.663543 0.664559 O\n0.241977 0.669175 0.131577 O\n0.747627 0.315063 0.891877 O\n0.643901 0.337038 0.335823 O\n0.646929 0.790727 0.391527 O\n0.719485 0.760969 0.086728 O\n0.117448 0.067960 0.245821 F\n0.879254 0.941414 0.750950 F\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1426362160814794,
"density_atomic": 0.08330816470374859,
"volume": 180.05438066414456,
"volume_molar": 7.2287521654273394,
"formula_full": "Li1 Mn1 V1 P2 O8 F2",
"formula_reduced": "LiMnVP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -66.44440912,
"energy_per_atom": -4.429627274666667,
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"updated_at": "2021-11-28T01:34:45.457000Z",
"spacegroup": 1
},
{
"id": "mp-720118",
"created_at": "2022-09-04T14:43:49.918744Z",
"structure_string": "Sr3 Nd10 Al12 Si18 N36 O18\n1.0\n9.544040 6.751989 0.000000\n-9.544040 6.751989 0.000000\n0.000000 6.738688 9.558115\nSr Nd Al Si N O\n3 10 12 18 36 18\ndirect\n0.424992 0.999971 0.319950 Sr\n0.999971 0.424992 0.319950 Sr\n0.999587 0.999587 0.002072 Sr\n0.579140 0.579140 0.747804 Nd\n0.750654 0.326780 0.668019 Nd\n0.326780 0.750654 0.668019 Nd\n0.002790 0.674762 0.577374 Nd\n0.674762 0.002790 0.577374 Nd\n0.575530 0.249574 0.419702 Nd\n0.249574 0.575530 0.419702 Nd\n0.326470 0.326470 0.252936 Nd\n0.673198 0.421053 0.002213 Nd\n0.421053 0.673198 0.002213 Nd\n0.999863 0.753707 0.837554 Al\n0.753119 0.161931 0.000273 Al\n0.161931 0.753119 0.000273 Al\n0.753707 0.999863 0.837554 Al\n0.837654 0.837654 0.409452 Al\n0.247383 0.409958 0.752927 Al\n0.409958 0.247383 0.752927 Al\n0.246397 0.246397 0.591723 Al\n0.591045 0.837887 0.162448 Al\n0.837887 0.591045 0.162448 Al\n0.000455 0.162666 0.246192 Al\n0.162666 0.000455 0.246192 Al\n0.699098 0.699098 0.999843 Si\n0.840038 0.840038 0.698566 Si\n0.160869 0.461729 0.998273 Si\n0.999520 0.299797 0.699784 Si\n0.999535 0.461384 0.839070 Si\n0.461384 0.999535 0.839070 Si\n0.699083 0.539086 0.461377 Si\n0.539086 0.699083 0.461377 Si\n0.299797 0.999520 0.699784 Si\n0.538717 0.538717 0.300585 Si\n0.000429 0.161387 0.537630 Si\n0.161387 0.000429 0.537630 Si\n0.841721 0.301290 0.159239 Si\n0.301290 0.841721 0.159239 Si\n0.699668 0.000077 0.301041 Si\n0.000077 0.699668 0.301041 Si\n0.461729 0.160869 0.998273 Si\n0.301416 0.301416 0.000042 Si\n0.688856 0.842506 0.999827 N\n0.842506 0.688856 0.999827 N\n0.695520 0.695520 0.853694 N\n0.305727 0.451762 0.999077 N\n0.846611 0.156146 0.843684 N\n0.156146 0.846611 0.843684 N\n0.480200 0.151290 0.847095 N\n0.151290 0.480200 0.847095 N\n0.311810 0.311810 0.846244 N\n0.000096 0.303990 0.550827 N\n0.000045 0.849903 0.672529 N\n0.849903 0.000045 0.672529 N\n0.843060 0.999615 0.311093 N\n0.672666 0.672666 0.477667 N\n0.853732 0.551019 0.451342 N\n0.551019 0.853732 0.451342 N\n0.153480 0.310669 0.690274 N\n0.310669 0.153480 0.690274 N\n0.996737 0.448391 0.696714 N\n0.448391 0.996737 0.696714 N\n0.521769 0.672239 0.327842 N\n0.672239 0.521769 0.327842 N\n0.000004 0.692899 0.156196 N\n0.303990 0.000096 0.550827 N\n0.150617 0.150617 0.522675 N\n0.999615 0.843060 0.311093 N\n0.698874 0.147238 0.304865 N\n0.147238 0.698874 0.304865 N\n0.550472 0.550472 0.145096 N\n0.849035 0.328136 0.999372 N\n0.328136 0.849035 0.999372 N\n0.692899 0.000004 0.156196 N\n0.158312 0.158312 0.152666 N\n0.001834 0.325440 0.144012 N\n0.325440 0.001834 0.144012 N\n0.451762 0.305727 0.999077 N\n0.749896 0.501163 0.749186 O\n0.501163 0.749896 0.749186 O\n0.811546 0.811546 0.578367 O\n0.999690 0.610244 0.812571 O\n0.610244 0.999690 0.812571 O\n0.391396 0.577188 0.610322 O\n0.577188 0.391396 0.610322 O\n0.240637 0.733278 0.512105 O\n0.733278 0.240637 0.512105 O\n0.999297 0.182379 0.391424 O\n0.389878 0.389878 0.423077 O\n0.423007 0.813432 0.186097 O\n0.813432 0.423007 0.186097 O\n0.506589 0.266137 0.244444 O\n0.266137 0.506589 0.244444 O\n0.182379 0.999297 0.391424 O\n0.187581 0.610068 0.999741 O\n0.610068 0.187581 0.999741 O\n",
"nsites": 97,
"nelements": 6,
"elements": [
"Sr",
"Nd",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-Nd-O-Si-Sr",
"density": 4.484491483183336,
"density_atomic": 0.07874183115727573,
"volume": 1231.873815662937,
"volume_molar": 7.647956202557216,
"formula_full": "Sr3 Nd10 Al12 Si18 N36 O18",
"formula_reduced": "Sr3Nd10Al12Si18(N2O)18",
"formula_anonymous": "A3B10C12D18E18F36",
"energy": -788.8618460299999,
"energy_per_atom": -8.132596350824741,
"energy_above_hull": null,
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"energy_uncorrected": -763.49984603,
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"updated_at": "2021-11-28T01:36:20.527000Z",
"spacegroup": 8
},
{
"id": "mp-1235551",
"created_at": "2022-09-04T14:43:49.925661Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n6.723540 -0.062369 -2.174367\n-2.145431 7.201929 -0.220049\n-0.240462 -0.170456 4.958898\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.568953 0.314778 0.201598 Li\n0.211033 0.656742 0.179504 Al\n0.830420 0.343500 0.811899 Al\n0.172650 0.471876 0.713346 H\n0.875742 0.547073 0.290930 H\n0.177081 0.864402 0.801261 H\n0.809276 0.139848 0.173518 H\n0.722085 0.790549 0.771659 Pb\n0.215854 0.128498 0.349837 Pb\n0.114415 0.456107 0.867179 O\n0.911825 0.555243 0.117705 O\n0.116757 0.840233 0.951377 O\n0.870943 0.146332 0.023087 O\n0.285145 0.827934 0.508712 F\n0.736820 0.180296 0.470702 F\n0.279728 0.497054 0.447763 F\n0.741699 0.504251 0.533393 F\n0.483829 0.735585 0.194375 F\n0.563247 0.286739 0.829655 F\n",
"nsites": 19,
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"elements": [
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"H",
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"F"
],
"chemical_system": "Al-F-H-Li-O-Pb",
"density": 4.6518127546266745,
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"volume": 234.64227829780015,
"volume_molar": 7.437099095560241,
"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "LiAl2H4Pb2(O2F3)2",
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"energy": -107.3442051,
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"updated_at": "2021-11-28T01:36:14.114000Z",
"spacegroup": 1
},
{
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"id": "mp-759865",
"created_at": "2022-09-04T14:43:58.569550Z",
"structure_string": "Li3 V3 Cr3 P6 H6 O30\n1.0\n5.203521 0.000000 0.000000\n-1.969107 7.095084 0.000000\n-0.974791 -0.754663 14.463600\nLi V Cr P H O\n3 3 3 6 6 30\ndirect\n0.258690 0.035288 0.186036 Li\n0.407070 0.631154 0.479887 Li\n0.741335 0.963909 0.813409 Li\n0.661176 0.659929 0.165483 V\n0.004457 0.005949 0.500220 V\n0.337763 0.339301 0.833491 V\n0.999840 0.000114 0.999796 Cr\n0.333145 0.333528 0.333070 Cr\n0.664206 0.664124 0.665920 Cr\n0.592637 0.264707 0.041498 P\n0.742625 0.061797 0.291459 P\n0.923515 0.604610 0.374764 P\n0.073392 0.400209 0.624970 P\n0.256390 0.936734 0.708343 P\n0.406933 0.734791 0.957963 P\n0.101106 0.747664 0.094670 H\n0.214656 0.567350 0.230368 H\n0.451414 0.099646 0.436369 H\n0.563458 0.917344 0.571237 H\n0.784101 0.431131 0.768881 H\n0.897890 0.252306 0.905171 H\n0.762118 0.128384 0.058643 O\n0.308887 0.182365 0.071928 O\n0.407339 0.684332 0.062328 O\n0.725367 0.451155 0.101808 O\n0.979802 0.826915 0.108069 O\n0.031109 0.137503 0.264632 O\n0.366674 0.510756 0.229397 O\n0.574631 0.202687 0.274700 O\n0.738340 0.012131 0.395792 O\n0.595145 0.885376 0.227807 O\n0.927873 0.654170 0.270671 O\n0.092279 0.464330 0.392030 O\n0.299049 0.155953 0.437035 O\n0.635470 0.528825 0.402002 O\n0.070830 0.781343 0.438627 O\n0.938940 0.214529 0.564609 O\n0.356289 0.483147 0.593740 O\n0.685032 0.838125 0.557820 O\n0.907283 0.539300 0.609281 O\n0.076266 0.347948 0.728813 O\n0.402181 0.113847 0.771975 O\n0.263973 0.984495 0.603771 O\n0.426647 0.797768 0.726346 O\n0.631722 0.487304 0.769638 O\n0.966705 0.862191 0.733992 O\n0.018951 0.172997 0.891513 O\n0.274504 0.548639 0.897889 O\n0.592150 0.314998 0.937393 O\n0.691096 0.817448 0.928005 O\n0.237852 0.871556 0.941399 O\n",
"nsites": 51,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.1143847900215302,
"density_atomic": 0.09550781738853428,
"volume": 533.9877027293742,
"volume_molar": 6.3053904116575055,
"formula_full": "Li3 V3 Cr3 P6 H6 O30",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -385.83378764,
"energy_per_atom": -7.56536838509804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.12678764,
"band_gap": 1.2776,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.580000Z",
"spacegroup": 1
}
]
}