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{
"id": "mp-1272719",
"created_at": "2022-09-04T14:42:00.018772Z",
"structure_string": "Sr8 Ta4 Mn4 O24\n1.0\n7.874183 0.000142 0.000048\n0.000048 0.000136 7.874114\n3.936990 -8.383177 3.936963\nSr Ta Mn O\n8 4 4 24\ndirect\n0.125027 0.124959 0.249992 Sr\n0.874905 0.374983 0.750008 Sr\n0.375083 0.875021 0.750008 Sr\n0.624957 0.625106 0.249985 Sr\n0.375073 0.375019 0.749996 Sr\n0.125049 0.625087 0.249997 Sr\n0.624965 0.124946 0.249979 Sr\n0.874890 0.875027 0.750020 Sr\n0.499915 0.499862 0.000252 Ta\n0.249714 0.749552 0.500675 Ta\n0.750416 0.250299 0.499285 Ta\n0.000059 0.000052 0.999791 Ta\n0.249958 0.249792 0.500209 Mn\n0.000084 0.500016 0.999892 Mn\n0.499968 0.000042 0.999944 Mn\n0.750024 0.749977 0.499989 Mn\n0.249550 0.496323 0.500919 O\n0.000162 0.747065 0.999677 O\n0.499870 0.246680 0.000238 O\n0.750395 0.997193 0.499185 O\n0.118436 0.118448 0.763102 O\n0.868622 0.368677 0.262657 O\n0.367947 0.868009 0.264023 O\n0.618172 0.618221 0.763576 O\n0.003621 0.250412 0.499111 O\n0.752944 0.499876 0.000323 O\n0.253327 0.000188 0.999733 O\n0.502817 0.749604 0.500826 O\n0.249550 0.002608 0.500902 O\n0.000161 0.253258 0.999665 O\n0.499875 0.753165 0.000221 O\n0.750387 0.503561 0.499179 O\n0.381544 0.381591 0.236897 O\n0.131325 0.631384 0.737337 O\n0.632003 0.132064 0.735978 O\n0.881813 0.881833 0.236416 O\n0.497312 0.250414 0.499125 O\n0.246742 0.499876 0.000332 O\n0.746887 0.000187 0.999737 O\n0.996450 0.749621 0.500817 O\n",
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"formula_full": "Sr8 Ta4 Mn4 O24",
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"spacegroup": 139
},
{
"id": "mp-613652",
"created_at": "2022-09-04T14:42:46.664963Z",
"structure_string": "Pb2 Cl2 F2\n1.0\n5.058589 0.000000 0.000000\n0.000000 5.058589 0.000000\n0.000000 0.000000 6.274210\nPb Cl F\n2 2 2\ndirect\n0.500000 0.000000 0.751875 Pb\n0.000000 0.500000 0.248125 Pb\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.000000 0.500000 0.600944 F\n0.500000 0.000000 0.399056 F\n",
"nsites": 6,
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"elements": [
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"Cl",
"F"
],
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"density": 5.412330642815677,
"density_atomic": 0.037370887275976615,
"volume": 160.55278419511922,
"volume_molar": 16.114524430548517,
"formula_full": "Pb2 Cl2 F2",
"formula_reduced": "PbClF",
"formula_anonymous": "ABC",
"energy": -26.33065623,
"energy_per_atom": -4.388442705,
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"updated_at": "2021-11-28T01:35:50.663000Z",
"spacegroup": 129
},
{
"id": "mp-1030535",
"created_at": "2022-09-04T14:42:51.096462Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n1.645630 -2.850315 0.000000\n1.645630 2.850315 0.000000\n0.000000 0.000000 36.941627\nMo W Se S\n2 2 6 2\ndirect\n0.000000 0.000000 0.093416 Mo\n0.000000 0.000000 0.470928 Mo\n0.333333 0.666667 0.281418 W\n0.333333 0.666667 0.657156 W\n0.000000 0.000000 0.327295 Se\n0.000000 0.000000 0.703024 Se\n0.333333 0.666667 0.047764 Se\n0.333333 0.666667 0.139063 Se\n0.000000 0.000000 0.235542 Se\n0.000000 0.000000 0.611283 Se\n0.333333 0.666667 0.429410 S\n0.333333 0.666667 0.512449 S\n",
"nsites": 12,
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"elements": [
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"W",
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"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.258510814355946,
"density_atomic": 0.034626626076425186,
"volume": 346.5541220653302,
"volume_molar": 17.391647533630337,
"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
"formula_anonymous": "ABCD3",
"energy": -88.52502,
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"updated_at": "2021-11-28T01:35:48.294000Z",
"spacegroup": 156
},
{
"id": "mp-1183253",
"created_at": "2022-09-04T14:42:51.379617Z",
"structure_string": "Ba4 Fe4 O10\n1.0\n-0.000123 4.030061 4.029767\n-0.000127 -4.030060 4.029766\n8.260581 0.000004 4.029512\nBa Fe O\n4 4 10\ndirect\n0.000002 0.000002 0.000000 Ba\n0.499999 0.499999 0.999999 Ba\n0.750004 0.750000 0.500001 Ba\n0.249995 0.249999 0.500001 Ba\n0.866028 0.366007 0.267979 Fe\n0.133995 0.634000 0.731995 Fe\n0.365975 0.865995 0.268018 Fe\n0.633996 0.133995 0.732010 Fe\n0.250000 0.749999 0.500001 O\n0.750001 0.250002 0.499995 O\n0.135768 0.635768 0.228339 O\n0.635768 0.135768 0.228339 O\n0.864230 0.364231 0.771662 O\n0.364231 0.864231 0.771662 O\n0.135774 0.135773 0.228342 O\n0.635774 0.635774 0.228342 O\n0.864224 0.864226 0.771660 O\n0.364225 0.364225 0.771660 O\n",
"nsites": 18,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 5.77223606039092,
"density_atomic": 0.06708630864725865,
"volume": 268.31108109770076,
"volume_molar": 8.976706099100719,
"formula_full": "Ba4 Fe4 O10",
"formula_reduced": "Ba2Fe2O5",
"formula_anonymous": "A2B2C5",
"energy": -132.21703437,
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"updated_at": "2021-11-28T01:36:10.618000Z",
"spacegroup": 123
},
{
"id": "mp-1200751",
"created_at": "2022-09-04T14:42:49.146546Z",
"structure_string": "Mn6 B6 P6 H12 O36\n1.0\n3.848593 -6.665959 0.000000\n3.848593 6.665959 0.000000\n0.000000 0.000000 12.967682\nMn B P H O\n6 6 6 12 36\ndirect\n0.877291 0.000000 0.666667 Mn\n0.000000 0.877291 0.333333 Mn\n0.122709 0.122709 0.000000 Mn\n0.254345 0.254345 0.500000 Mn\n0.745655 0.000000 0.166667 Mn\n0.000000 0.745655 0.833333 Mn\n0.312761 0.555126 0.872525 B\n0.444874 0.757635 0.539191 B\n0.242365 0.687239 0.205858 B\n0.555126 0.312761 0.127475 B\n0.757635 0.444874 0.460809 B\n0.687239 0.242365 0.794142 B\n0.330056 0.249530 0.765219 P\n0.750470 0.080526 0.431885 P\n0.919474 0.669944 0.098552 P\n0.249530 0.330056 0.234781 P\n0.080526 0.750470 0.568115 P\n0.669944 0.919474 0.901448 P\n0.594641 0.313075 0.594266 H\n0.686925 0.281567 0.260933 H\n0.718433 0.405359 0.927599 H\n0.313075 0.594641 0.405734 H\n0.281567 0.686925 0.739067 H\n0.405359 0.718433 0.072401 H\n0.581376 0.628537 0.618747 H\n0.371463 0.952838 0.285414 H\n0.047162 0.418624 0.952080 H\n0.628537 0.581376 0.381253 H\n0.952838 0.371463 0.714586 H\n0.418624 0.047162 0.047920 H\n0.580918 0.369057 0.528212 O\n0.630943 0.211860 0.194879 O\n0.788140 0.419082 0.861546 O\n0.369057 0.580918 0.471788 O\n0.211860 0.630943 0.805121 O\n0.419082 0.788140 0.138454 O\n0.587191 0.757419 0.613830 O\n0.242581 0.829772 0.280496 O\n0.170228 0.412809 0.947163 O\n0.757419 0.587191 0.386170 O\n0.829772 0.242581 0.719504 O\n0.412809 0.170228 0.052837 O\n0.208621 0.226857 0.666481 O\n0.773143 0.981764 0.333147 O\n0.018236 0.791379 0.999814 O\n0.226857 0.208621 0.333519 O\n0.981764 0.773143 0.666853 O\n0.791379 0.018236 0.000186 O\n0.409191 0.461895 0.813284 O\n0.538105 0.947297 0.479951 O\n0.052703 0.590809 0.146617 O\n0.461895 0.409191 0.186716 O\n0.947297 0.538105 0.520049 O\n0.590809 0.052703 0.853383 O\n0.522616 0.244431 0.730885 O\n0.755569 0.278185 0.397551 O\n0.721815 0.477384 0.064218 O\n0.244431 0.522616 0.269115 O\n0.278185 0.755569 0.602449 O\n0.477384 0.721815 0.935782 O\n0.207794 0.083812 0.843717 O\n0.916188 0.123982 0.510384 O\n0.876018 0.792206 0.177051 O\n0.083812 0.207794 0.156283 O\n0.123982 0.916188 0.489616 O\n0.792206 0.876018 0.822949 O\n",
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "B-H-Mn-O-P",
"density": 2.9160004413903797,
"density_atomic": 0.09919435644577963,
"volume": 665.3604334443773,
"volume_molar": 6.071051797479776,
"formula_full": "Mn6 B6 P6 H12 O36",
"formula_reduced": "MnBP(HO3)2",
"formula_anonymous": "ABCD2E6",
"energy": -497.42344522,
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"updated_at": "2021-11-28T01:35:52.152000Z",
"spacegroup": 154
},
{
"id": "mp-1663238",
"created_at": "2022-09-04T14:42:50.379020Z",
"structure_string": "Li2 Mn2 P6 O18\n1.0\n-0.506012 -1.251906 6.753810\n6.713556 -0.164043 0.365554\n0.583368 7.420111 -0.049591\nLi Mn P O\n2 2 6 18\ndirect\n0.438572 0.154672 0.180822 Li\n0.561277 0.845374 0.819241 Li\n0.080293 0.834685 0.854310 Mn\n0.919698 0.165306 0.145644 Mn\n0.777740 0.140000 0.557245 P\n0.222259 0.860033 0.442758 P\n0.119339 0.326266 0.778632 P\n0.880701 0.673696 0.221338 P\n0.559880 0.351184 0.801227 P\n0.440133 0.648859 0.198761 P\n0.208889 0.046009 0.318002 O\n0.791033 0.954033 0.682028 O\n0.719679 0.121749 0.352702 O\n0.280267 0.878249 0.647307 O\n0.104794 0.163223 0.926602 O\n0.895278 0.836700 0.073384 O\n0.627006 0.187522 0.947955 O\n0.372949 0.812476 0.052027 O\n0.988855 0.253555 0.588279 O\n0.011208 0.746335 0.411708 O\n0.634045 0.299843 0.614264 O\n0.366071 0.700273 0.385770 O\n0.327810 0.317207 0.720028 O\n0.672224 0.682780 0.279920 O\n0.395760 0.437444 0.161829 O\n0.604244 0.562587 0.838227 O\n0.939293 0.468862 0.190114 O\n0.060703 0.531080 0.809878 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "Li2 Mn2 P6 O18",
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"energy": -216.87233431,
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"spacegroup": 2
},
{
"id": "mp-30129",
"created_at": "2022-09-04T14:42:50.386580Z",
"structure_string": "Li16 Ta4 N12\n1.0\n-2.467401 4.882388 7.107874\n2.467401 -4.882388 7.107874\n2.467401 4.882388 -7.107873\nLi Ta N\n16 4 12\ndirect\n0.879045 0.938490 0.987968 Li\n0.620955 0.608924 0.059445 Li\n0.049478 0.561510 0.440555 Li\n0.450521 0.891076 0.512032 Li\n0.120955 0.061510 0.012032 Li\n0.379045 0.391076 0.940555 Li\n0.950522 0.438490 0.559445 Li\n0.549478 0.108924 0.487969 Li\n0.475700 0.225700 0.250000 Li\n0.024300 0.274300 0.750000 Li\n0.524300 0.774300 0.750000 Li\n0.975700 0.725700 0.250000 Li\n0.250000 0.654678 0.404678 Li\n0.750000 0.845322 0.095322 Li\n0.750000 0.345322 0.595322 Li\n0.250000 0.154678 0.904678 Li\n0.669333 0.419333 0.250000 Ta\n0.830667 0.080667 0.750000 Ta\n0.330667 0.580667 0.750000 Ta\n0.169333 0.919333 0.250000 Ta\n0.865463 0.750000 0.615463 N\n0.634537 0.250000 0.884537 N\n0.134537 0.250000 0.384537 N\n0.365463 0.750000 0.115463 N\n0.461075 0.517450 0.305597 N\n0.038925 0.344522 0.056375 N\n0.788147 0.982550 0.443625 N\n0.711853 0.155478 0.194403 N\n0.538925 0.482550 0.694403 N\n0.961075 0.655478 0.943625 N\n0.211853 0.017450 0.556375 N\n0.288147 0.844522 0.805597 N\n",
"nsites": 32,
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"elements": [
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],
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"volume": 342.50880285122105,
"volume_molar": 6.44573819471607,
"formula_full": "Li16 Ta4 N12",
"formula_reduced": "Li4TaN3",
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"energy": -211.43488814,
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"spacegroup": 73
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{
"id": "mp-1234580",
"created_at": "2022-09-04T14:42:46.671740Z",
"structure_string": "Rb4 Mg1 H12 Se8 O24\n1.0\n-6.159057 -0.052799 0.000000\n0.000000 0.000000 -6.367227\n-0.181348 -22.608216 0.000000\nRb Mg H Se O\n4 1 12 8 24\ndirect\n0.278166 0.248858 0.379887 Rb\n0.221834 0.248858 0.620113 Rb\n0.796772 0.752678 0.124753 Rb\n0.703228 0.752678 0.875247 Rb\n0.750000 0.194919 -0.000000 Mg\n0.296353 0.026821 0.064769 H\n0.203647 0.026821 0.935231 H\n0.793875 0.937994 0.447166 H\n0.706125 0.937994 0.552834 H\n0.986063 0.459395 0.263153 H\n0.513937 0.459395 0.736847 H\n0.485463 0.540439 0.240563 H\n0.014538 0.540439 0.759437 H\n0.616670 0.279204 0.139690 H\n0.883330 0.279204 0.860310 H\n0.109665 0.726407 0.363274 H\n0.390335 0.726407 0.636726 H\n0.237370 0.301770 0.130462 Se\n0.262630 0.301770 0.869538 Se\n0.730251 0.690661 0.375250 Se\n0.769749 0.690661 0.624750 Se\n0.739893 0.167870 0.255931 Se\n0.760107 0.167870 0.744069 Se\n0.241795 0.834348 0.247588 Se\n0.258205 0.834348 0.752412 Se\n0.221217 0.027195 0.103532 O\n0.278783 0.027195 0.896468 O\n0.692887 0.946648 0.414197 O\n0.807113 0.946648 0.585803 O\n0.521531 0.323875 0.270058 O\n0.978469 0.323875 0.729942 O\n0.021166 0.680311 0.235764 O\n0.478834 0.680311 0.764236 O\n0.516674 0.343735 0.107397 O\n0.983326 0.343735 0.892603 O\n0.008905 0.660030 0.395831 O\n0.491095 0.660030 0.604169 O\n0.783658 0.182639 0.181035 O\n0.716342 0.182639 0.818965 O\n0.281672 0.825068 0.322289 O\n0.218328 0.825068 0.677711 O\n0.111087 0.441538 0.080376 O\n0.388913 0.441538 0.919624 O\n0.612191 0.518724 0.419090 O\n0.887809 0.518724 0.580910 O\n0.964844 0.316532 0.284519 O\n0.535156 0.316532 0.715481 O\n0.464635 0.680217 0.217941 O\n0.035365 0.680217 0.782059 O\n",
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],
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"volume": 886.5454104021646,
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"formula_full": "Rb4 Mg1 H12 Se8 O24",
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"energy": -256.81292995,
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