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"results": [
{
"id": "mp-722502",
"created_at": "2022-09-04T14:42:57.098610Z",
"structure_string": "Li6 P22 H102 N34\n1.0\n11.990241 0.000000 0.000000\n-2.109305 -12.406078 0.000000\n-2.158750 0.358623 -12.405838\nLi P H N\n6 22 102 34\ndirect\n0.746067 0.978124 0.239503 Li\n0.253933 0.021876 0.760497 Li\n0.873748 0.391941 0.284015 Li\n0.126252 0.608059 0.715985 Li\n0.781551 0.746852 0.915004 Li\n0.218449 0.253148 0.084996 Li\n0.738021 0.236108 0.577703 P\n0.261979 0.763892 0.422297 P\n0.593244 0.311437 0.780441 P\n0.406756 0.688563 0.219559 P\n0.705702 0.068804 0.802478 P\n0.294298 0.931196 0.197522 P\n0.755350 0.419705 0.760050 P\n0.244650 0.580295 0.239950 P\n0.898958 0.214674 0.688789 P\n0.101042 0.785326 0.311211 P\n0.783139 0.195395 0.929522 P\n0.216861 0.804605 0.070478 P\n0.885427 0.315693 0.832954 P\n0.114573 0.684307 0.167046 P\n0.856408 0.047921 0.734746 P\n0.143592 0.952079 0.265254 P\n0.747696 0.409698 0.587064 P\n0.252304 0.590302 0.412936 P\n0.606203 0.166305 0.680032 P\n0.393797 0.833695 0.319968 P\n0.633637 0.266295 0.947450 P\n0.366363 0.733705 0.052550 P\n0.890939 0.938019 0.926946 H\n0.109061 0.061981 0.073054 H\n0.963474 0.878003 0.025996 H\n0.036526 0.121997 0.974004 H\n0.850229 0.926439 0.044221 H\n0.149771 0.073561 0.955779 H\n0.999412 0.463020 0.136991 H\n0.000588 0.536980 0.863009 H\n0.981993 0.330950 0.130084 H\n0.018007 0.669050 0.869916 H\n0.875607 0.391853 0.079494 H\n0.124393 0.608147 0.920506 H\n0.868022 0.134548 0.152113 H\n0.131978 0.865452 0.847887 H\n0.911149 0.139905 0.284788 H\n0.088851 0.860095 0.715212 H\n0.957992 0.056442 0.209908 H\n0.042008 0.943558 0.790092 H\n0.737392 0.788438 0.156303 H\n0.262608 0.211562 0.843697 H\n0.860876 0.806812 0.239866 H\n0.139124 0.193188 0.760134 H\n0.739533 0.776620 0.284673 H\n0.260467 0.223380 0.715327 H\n0.949183 0.382490 0.484138 H\n0.050817 0.617510 0.515862 H\n0.014617 0.297225 0.429558 H\n0.985383 0.702775 0.570442 H\n0.055045 0.429581 0.419100 H\n0.944955 0.570419 0.580900 H\n0.545360 0.925567 0.111827 H\n0.454640 0.074433 0.888173 H\n0.573058 0.057151 0.124623 H\n0.426942 0.942849 0.875377 H\n0.637339 0.997543 0.045385 H\n0.362661 0.002457 0.954615 H\n0.873745 0.756235 0.724807 H\n0.126255 0.243765 0.275193 H\n0.774758 0.650757 0.732204 H\n0.225242 0.349243 0.267796 H\n0.739552 0.771319 0.711739 H\n0.260448 0.228681 0.288261 H\n0.750720 0.601355 0.056032 H\n0.249280 0.398645 0.943968 H\n0.888394 0.620657 0.049862 H\n0.111606 0.379343 0.950138 H\n0.794076 0.545352 0.956928 H\n0.205924 0.454648 0.043072 H\n0.904680 0.603899 0.305126 H\n0.095320 0.396101 0.694874 H\n0.806992 0.552557 0.376848 H\n0.193008 0.447443 0.623152 H\n0.771812 0.549987 0.244504 H\n0.228188 0.450013 0.755496 H\n0.710652 0.219735 0.314212 H\n0.289348 0.780265 0.685788 H\n0.661753 0.332064 0.284065 H\n0.338247 0.667936 0.715935 H\n0.689719 0.258121 0.187038 H\n0.310281 0.741879 0.812962 H\n0.610686 0.985313 0.383706 H\n0.389314 0.014687 0.616294 H\n0.732978 0.064220 0.432867 H\n0.267022 0.935780 0.567133 H\n0.724089 0.933399 0.430336 H\n0.275911 0.066601 0.569664 H\n0.556162 0.759159 0.945449 H\n0.443838 0.240841 0.054551 H\n0.618239 0.850717 0.870567 H\n0.381761 0.149283 0.129433 H\n0.567479 0.727067 0.822385 H\n0.432521 0.272933 0.177615 H\n0.468445 0.336856 0.358829 H\n0.531555 0.663144 0.641171 H\n0.570161 0.434437 0.413141 H\n0.429839 0.565563 0.586859 H\n0.454817 0.463594 0.337100 H\n0.545183 0.536406 0.662900 H\n0.617959 0.675453 0.374430 H\n0.382041 0.324547 0.625570 H\n0.636302 0.711125 0.502069 H\n0.363698 0.288875 0.497931 H\n0.744088 0.735112 0.436933 H\n0.255912 0.264888 0.563067 H\n0.519841 0.857501 0.662103 H\n0.480159 0.142499 0.337897 H\n0.633068 0.915324 0.615592 H\n0.366932 0.084676 0.384408 H\n0.522338 0.847349 0.533071 H\n0.477662 0.152651 0.466929 H\n0.914509 0.918166 0.583135 H\n0.085491 0.081834 0.416865 H\n0.859102 0.810291 0.507791 H\n0.140898 0.189709 0.492209 H\n0.972698 0.887168 0.477983 H\n0.027302 0.112832 0.522017 H\n0.580718 0.463049 0.205400 H\n0.419282 0.536951 0.794600 H\n0.563458 0.579361 0.155058 H\n0.436542 0.420639 0.844942 H\n0.583862 0.483602 0.075432 H\n0.416138 0.516398 0.924568 H\n0.882241 0.885759 0.988978 N\n0.117759 0.114241 0.011022 N\n0.941898 0.394194 0.143269 N\n0.058102 0.605806 0.856731 N\n0.886701 0.089085 0.218108 N\n0.113299 0.910915 0.781892 N\n0.778400 0.822037 0.229673 N\n0.221600 0.177963 0.770327 N\n0.985478 0.369198 0.418352 N\n0.014522 0.630802 0.581648 N\n0.611008 0.990875 0.118695 N\n0.388992 0.009125 0.881305 N\n0.799485 0.730998 0.754164 N\n0.200515 0.269002 0.245836 N\n0.808096 0.614773 0.003796 N\n0.191904 0.385227 0.996204 N\n0.837437 0.542310 0.306974 N\n0.162563 0.457690 0.693026 N\n0.717849 0.284590 0.265517 N\n0.282151 0.715410 0.734483 N\n0.698235 0.995901 0.386222 N\n0.301765 0.004099 0.613778 N\n0.610334 0.770800 0.890138 N\n0.389666 0.229200 0.109862 N\n0.512267 0.410931 0.343649 N\n0.487733 0.589069 0.656351 N\n0.673747 0.679147 0.445565 N\n0.326253 0.320853 0.554435 N\n0.571885 0.846685 0.607984 N\n0.428115 0.153315 0.392016 N\n0.935433 0.856505 0.540860 N\n0.064567 0.143495 0.459140 N\n0.609508 0.518077 0.151115 N\n0.390492 0.481923 0.848885 N\n",
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"elements": [
"Li",
"P",
"H",
"N"
],
"chemical_system": "H-Li-N-P",
"density": 1.1716747214622172,
"density_atomic": 0.08887002915430599,
"volume": 1845.3915404398601,
"volume_molar": 6.776346106001262,
"formula_full": "Li6 P22 H102 N34",
"formula_reduced": "Li3P11(H3N)17",
"formula_anonymous": "A3B11C17D51",
"energy": -827.93645424,
"energy_per_atom": -5.048393013658536,
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"updated_at": "2021-11-28T01:35:59.585000Z",
"spacegroup": 2
},
{
"id": "mp-559420",
"created_at": "2022-09-04T14:43:19.343483Z",
"structure_string": "Sb16 Pt4 C16 O16 F88\n1.0\n10.013095 0.000000 0.000000\n0.000000 13.051790 0.000000\n0.000000 4.275289 17.782371\nSb Pt C O F\n16 4 16 16 88\ndirect\n0.254060 0.947194 0.331183 Sb\n0.258707 0.068051 0.515097 Sb\n0.754060 0.052806 0.168817 Sb\n0.745355 0.621610 0.867435 Sb\n0.758707 0.931949 0.984903 Sb\n0.740792 0.510638 0.176436 Sb\n0.759208 0.510638 0.676436 Sb\n0.741293 0.931949 0.484903 Sb\n0.254645 0.378390 0.132565 Sb\n0.241293 0.068051 0.015097 Sb\n0.245355 0.378390 0.632565 Sb\n0.245940 0.947194 0.831183 Sb\n0.240792 0.489362 0.323564 Sb\n0.745940 0.052806 0.668817 Sb\n0.259208 0.489362 0.823564 Sb\n0.754645 0.621610 0.367435 Sb\n0.741405 0.271628 0.410310 Pt\n0.241405 0.728372 0.089690 Pt\n0.758595 0.271628 0.910310 Pt\n0.258595 0.728372 0.589690 Pt\n0.408387 0.764782 0.650048 C\n0.388021 0.679893 0.522979 C\n0.622462 0.224809 0.846124 C\n0.386401 0.695679 0.025085 C\n0.122462 0.775191 0.653876 C\n0.611979 0.320107 0.477021 C\n0.113599 0.695679 0.525085 C\n0.877538 0.224809 0.346124 C\n0.591613 0.235218 0.349952 C\n0.888021 0.320107 0.977021 C\n0.377538 0.775191 0.153876 C\n0.091613 0.764782 0.150048 C\n0.908387 0.235218 0.849952 C\n0.886401 0.304321 0.474915 C\n0.613599 0.304321 0.974915 C\n0.111979 0.679893 0.022979 C\n0.033643 0.679347 0.485548 O\n0.996675 0.213282 0.818073 O\n0.040928 0.802164 0.687980 O\n0.533643 0.320653 0.014452 O\n0.466357 0.679347 0.985548 O\n0.543137 0.347974 0.517509 O\n0.956863 0.347974 0.017509 O\n0.503325 0.213282 0.318073 O\n0.043137 0.652026 0.982491 O\n0.459072 0.802164 0.187980 O\n0.496675 0.786718 0.681927 O\n0.456863 0.652026 0.482491 O\n0.003325 0.786718 0.181927 O\n0.966357 0.320653 0.514452 O\n0.959072 0.197836 0.312020 O\n0.540928 0.197836 0.812020 O\n0.879321 0.513509 0.889497 F\n0.366742 0.953809 0.034641 F\n0.620679 0.513509 0.389497 F\n0.397331 0.285127 0.167697 F\n0.732927 0.181159 0.591204 F\n0.377775 0.396763 0.371463 F\n0.441181 0.941638 0.317901 F\n0.122225 0.396763 0.871463 F\n0.897331 0.714873 0.332303 F\n0.102669 0.285127 0.667697 F\n0.251367 0.353185 0.534777 F\n0.120679 0.486491 0.110503 F\n0.748633 0.646815 0.465223 F\n0.558819 0.058362 0.682099 F\n0.261886 0.409604 0.239069 F\n0.926858 0.044911 0.640382 F\n0.738114 0.590396 0.760931 F\n0.282601 0.873978 0.754462 F\n0.073142 0.955089 0.359618 F\n0.888651 0.034087 0.938391 F\n0.109687 0.573775 0.261346 F\n0.609687 0.426225 0.238654 F\n0.279267 0.111286 0.104092 F\n0.379321 0.486491 0.610503 F\n0.388651 0.965913 0.561609 F\n0.622225 0.603237 0.628537 F\n0.879028 0.720626 0.826726 F\n0.720733 0.888714 0.895908 F\n0.803029 0.978991 0.082211 F\n0.779267 0.888714 0.395908 F\n0.380573 0.491708 0.103676 F\n0.397511 0.168271 0.482373 F\n0.369457 0.158693 0.956118 F\n0.877775 0.603237 0.128537 F\n0.130543 0.158693 0.456118 F\n0.111349 0.965913 0.061609 F\n0.245738 0.085026 0.269804 F\n0.238114 0.409604 0.739069 F\n0.129250 0.585168 0.769935 F\n0.274446 0.560341 0.902752 F\n0.696971 0.978991 0.582211 F\n0.761886 0.590396 0.260931 F\n0.196971 0.021009 0.917789 F\n0.120972 0.279374 0.173274 F\n0.725554 0.439659 0.097248 F\n0.602489 0.831729 0.517627 F\n0.745738 0.914974 0.230196 F\n0.058819 0.941638 0.817901 F\n0.426858 0.955089 0.859618 F\n0.866742 0.046191 0.465359 F\n0.119427 0.491708 0.603676 F\n0.891055 0.613875 0.637719 F\n0.869457 0.841307 0.543882 F\n0.941181 0.058362 0.182099 F\n0.108945 0.386125 0.362281 F\n0.248633 0.353185 0.034777 F\n0.611349 0.034087 0.438391 F\n0.102489 0.168271 0.982373 F\n0.774446 0.439659 0.597248 F\n0.391055 0.386125 0.862281 F\n0.303029 0.021009 0.417789 F\n0.870750 0.414832 0.230065 F\n0.220733 0.111286 0.604092 F\n0.608945 0.613875 0.137719 F\n0.717399 0.126022 0.245538 F\n0.619427 0.508292 0.896324 F\n0.751367 0.646815 0.965223 F\n0.390313 0.573775 0.761346 F\n0.890313 0.426225 0.738654 F\n0.767073 0.181159 0.091204 F\n0.629250 0.414832 0.730065 F\n0.633258 0.046191 0.965359 F\n0.254262 0.085026 0.769805 F\n0.133258 0.953809 0.534641 F\n0.573142 0.044911 0.140382 F\n0.232927 0.818841 0.908796 F\n0.630543 0.841307 0.043882 F\n0.620972 0.720626 0.326726 F\n0.379028 0.279374 0.673274 F\n0.267073 0.818841 0.408796 F\n0.217399 0.873978 0.254462 F\n0.880573 0.508292 0.396324 F\n0.782601 0.126022 0.745538 F\n0.754262 0.914974 0.730195 F\n0.225554 0.560341 0.402752 F\n0.370750 0.585168 0.269935 F\n0.897511 0.831729 0.017627 F\n0.602669 0.714873 0.832303 F\n",
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],
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"density": 3.4644152889997883,
"density_atomic": 0.060242079482349734,
"volume": 2323.956961695163,
"volume_molar": 9.996568531078715,
"formula_full": "Sb16 Pt4 C16 O16 F88",
"formula_reduced": "Sb4PtC4(O2F11)2",
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"energy": -793.31339669,
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"updated_at": "2021-11-28T01:36:11.266000Z",
"spacegroup": 14
},
{
"id": "mp-1183253",
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"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",
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"formula_full": "Ba4 Fe4 O10",
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"spacegroup": 123
},
{
"id": "mp-753682",
"created_at": "2022-09-04T14:42:52.007007Z",
"structure_string": "Fe4 O4\n1.0\n-3.045924 3.045860 0.000155\n-3.045924 -3.045860 0.000156\n-3.046200 0.000000 5.464367\nFe O\n4 4\ndirect\n0.500000 0.000002 0.500000 Fe\n0.250001 0.249999 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.750002 0.749998 0.000000 Fe\n0.374994 0.374995 0.249998 O\n0.874993 0.874993 0.249999 O\n0.125004 0.125006 0.750002 O\n0.625007 0.625007 0.750001 O\n",
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"spacegroup": 131
},
{
"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",
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{
"id": "mp-1521649",
"created_at": "2022-09-04T14:42:47.198127Z",
"structure_string": "Ba1 Zr2 Sn1 O6\n1.0\n0.000000 0.000000 4.235618\n4.229115 -4.200754 0.000000\n4.229115 4.200754 0.000000\nBa Zr Sn O\n1 2 1 6\ndirect\n0.500000 -0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Zr\n-0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Sn\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n-0.000000 0.275029 0.724971 O\n0.000000 0.724971 0.275029 O\n0.000000 0.774952 0.774952 O\n0.000000 0.225048 0.225048 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Zr",
"Sn",
"O"
],
"chemical_system": "Ba-O-Sn-Zr",
"density": 5.897367178798436,
"density_atomic": 0.06644716780864858,
"volume": 150.49550386854003,
"volume_molar": 9.063051080434725,
"formula_full": "Ba1 Zr2 Sn1 O6",
"formula_reduced": "BaZr2SnO6",
"formula_anonymous": "ABC2D6",
"energy": -84.34283933,
"energy_per_atom": -8.434283933,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.22083933000002,
"band_gap": 2.6872000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.230000Z",
"spacegroup": 65
}
]
}