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{
"count": 146323,
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"results": [
{
"id": "mp-1200727",
"created_at": "2022-09-04T14:44:59.065510Z",
"structure_string": "H38 Pb2 C30 S4 N6 O10\n1.0\n7.359367 0.000000 0.000000\n-1.368148 11.985209 0.000000\n-2.177286 -1.596974 12.419725\nH Pb C S N O\n38 2 30 4 6 10\ndirect\n0.848720 0.019216 0.900336 H\n0.151280 0.980784 0.099664 H\n0.734798 0.033849 0.012756 H\n0.265202 0.966151 0.987244 H\n0.601966 0.983031 0.881929 H\n0.398034 0.016969 0.118071 H\n0.662926 0.317599 0.983120 H\n0.337074 0.682401 0.016880 H\n0.619125 0.203892 0.059307 H\n0.380875 0.796108 0.940693 H\n0.852543 0.255145 0.050944 H\n0.147457 0.744855 0.949056 H\n0.934066 0.500018 0.127032 H\n0.065934 0.499982 0.872968 H\n0.687223 0.499890 0.104923 H\n0.312777 0.500110 0.895077 H\n0.830046 0.602834 0.053172 H\n0.169954 0.397166 0.946828 H\n0.703904 0.532968 0.320478 H\n0.296096 0.467032 0.679522 H\n0.936856 0.507499 0.317165 H\n0.063144 0.492501 0.682835 H\n0.895053 0.633968 0.390575 H\n0.104947 0.366032 0.609425 H\n0.047791 0.186538 0.223782 H\n0.952209 0.813462 0.776218 H\n0.320723 0.215631 0.182318 H\n0.679277 0.784369 0.817682 H\n0.406362 0.361898 0.196600 H\n0.593638 0.638102 0.803400 H\n0.507986 0.275175 0.289743 H\n0.492014 0.724825 0.710257 H\n0.189588 0.415072 0.441408 H\n0.810412 0.584928 0.558592 H\n0.424009 0.384106 0.452826 H\n0.575991 0.615894 0.547174 H\n0.343486 0.483968 0.366732 H\n0.656514 0.516032 0.633268 H\n0.755112 0.087427 0.443235 Pb\n0.244888 0.912573 0.556765 Pb\n0.676146 0.139388 0.707304 C\n0.323854 0.860612 0.292696 C\n0.681224 0.191790 0.814268 C\n0.318776 0.808210 0.185732 C\n0.827626 0.830345 0.299501 C\n0.172374 0.169655 0.700499 C\n0.830194 0.736678 0.220869 C\n0.169806 0.263322 0.779131 C\n0.676294 0.246872 0.664303 C\n0.323706 0.753128 0.335697 C\n0.669877 0.304553 0.775480 C\n0.330123 0.695447 0.224520 C\n0.798715 0.905767 0.217223 C\n0.201285 0.094233 0.782777 C\n0.810179 0.809641 0.132102 C\n0.189821 0.190359 0.867898 C\n0.721753 0.041599 0.926790 C\n0.278247 0.958401 0.073210 C\n0.708103 0.238809 0.006548 C\n0.291897 0.761191 0.993452 C\n0.822598 0.553659 0.120343 C\n0.177402 0.446341 0.879657 C\n0.845038 0.573006 0.318418 C\n0.154962 0.426994 0.681582 C\n0.071715 0.254602 0.292287 C\n0.928285 0.745398 0.707713 C\n0.376677 0.290202 0.240748 C\n0.623323 0.709798 0.759252 C\n0.303712 0.404777 0.397750 C\n0.696288 0.595223 0.602250 C\n0.674602 0.008956 0.641758 S\n0.325398 0.991044 0.358242 S\n0.839269 0.856503 0.434615 S\n0.160731 0.143497 0.565385 S\n0.695473 0.157880 0.910555 N\n0.304527 0.842120 0.089445 N\n0.842901 0.628279 0.221293 N\n0.157099 0.371721 0.778707 N\n0.242920 0.313980 0.309344 N\n0.757080 0.686020 0.690656 N\n0.684855 0.274262 0.573299 O\n0.315145 0.725738 0.426701 O\n0.656669 0.399513 0.817078 O\n0.343331 0.600487 0.182922 O\n0.771686 0.005773 0.220176 O\n0.228314 0.994227 0.779824 O\n0.808481 0.795885 0.034753 O\n0.191519 0.204115 0.965247 O\n0.948562 0.271758 0.346457 O\n0.051438 0.728242 0.653543 O\n",
"nsites": 90,
"nelements": 6,
"elements": [
"H",
"Pb",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pb-S",
"density": 1.796741209767957,
"density_atomic": 0.08215697815592735,
"volume": 1095.4638549288804,
"volume_molar": 7.330041702082154,
"formula_full": "H38 Pb2 C30 S4 N6 O10",
"formula_reduced": "H19PbC15S2N3O5",
"formula_anonymous": "AB2C3D5E15F19",
"energy": -560.97603029,
"energy_per_atom": -6.233067003222223,
"energy_above_hull": null,
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"energy_uncorrected": -549.92803029,
"band_gap": 2.1135,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.708000Z",
"spacegroup": 2
},
{
"id": "mp-735808",
"created_at": "2022-09-04T14:40:15.642310Z",
"structure_string": "Na2 Ca29 Zr1 Si16 O56 F16\n1.0\n7.750275 0.000000 0.000000\n0.283484 11.377402 0.000000\n1.907185 1.569571 20.074066\nNa Ca Zr Si O F\n2 29 1 16 56 16\ndirect\n0.848981 0.136926 0.444563 Na\n0.369249 0.625318 0.302906 Na\n0.162479 0.577670 0.924018 Ca\n0.354545 0.005259 0.661365 Ca\n0.327885 0.727116 0.782789 Ca\n0.410975 0.118646 0.956790 Ca\n0.607888 0.861001 0.521645 Ca\n0.685862 0.353150 0.712827 Ca\n0.711439 0.923896 0.820349 Ca\n0.838539 0.991307 0.157900 Ca\n0.583380 0.425852 0.912069 Ca\n0.840037 0.648344 0.184016 Ca\n0.912332 0.602618 0.576617 Ca\n0.794527 0.082821 0.633455 Ca\n0.097627 0.848980 0.010423 Ca\n0.808560 0.598323 0.782875 Ca\n0.133853 0.421539 0.226527 Ca\n0.901221 0.132996 0.989774 Ca\n0.161021 0.897939 0.323192 Ca\n0.091976 0.453572 0.426390 Ca\n0.102567 0.915952 0.536762 Ca\n0.189813 0.378225 0.756000 Ca\n0.424782 0.548913 0.100934 Ca\n0.137421 0.001342 0.830998 Ca\n0.282068 0.079838 0.187336 Ca\n0.429744 0.181884 0.493617 Ca\n0.395587 0.533253 0.589944 Ca\n0.572042 0.871695 0.054013 Ca\n0.619660 0.353105 0.248108 Ca\n0.629260 0.995944 0.327710 Ca\n0.870084 0.386581 0.079971 Ca\n0.639933 0.506739 0.405018 Zr\n0.457639 0.126474 0.773473 Si\n0.537475 0.734341 0.910849 Si\n0.750044 0.350629 0.514656 Si\n0.670061 0.772155 0.660089 Si\n0.963564 0.156244 0.271731 Si\n0.936111 0.739924 0.422479 Si\n0.767398 0.196227 0.863827 Si\n0.781255 0.622139 0.010528 Si\n0.245701 0.352553 0.998315 Si\n0.228638 0.784796 0.144559 Si\n0.022696 0.312330 0.618606 Si\n0.991071 0.841780 0.716781 Si\n0.226045 0.143733 0.377857 Si\n0.293661 0.684634 0.464307 Si\n0.485578 0.247653 0.102593 Si\n0.512023 0.865421 0.223595 Si\n0.078164 0.270986 0.017655 O\n0.265077 0.184372 0.785920 O\n0.214722 0.804101 0.886719 O\n0.228559 0.477363 0.033702 O\n0.340021 0.808292 0.939617 O\n0.293762 0.377148 0.918460 O\n0.679172 0.221243 0.541048 O\n0.628882 0.685769 0.602194 O\n0.430581 0.982012 0.780128 O\n0.602715 0.727023 0.736302 O\n0.559993 0.166829 0.701146 O\n0.455548 0.610428 0.892389 O\n0.574612 0.155463 0.835548 O\n0.756532 0.184499 0.280977 O\n0.603375 0.705681 0.991100 O\n0.880621 0.843387 0.369167 O\n0.590388 0.449496 0.513863 O\n0.878125 0.070373 0.864375 O\n0.907691 0.771161 0.500802 O\n0.826942 0.361715 0.435697 O\n0.609469 0.906254 0.636838 O\n0.913802 0.395863 0.553958 O\n0.894925 0.772215 0.658208 O\n0.125808 0.584169 0.148533 O\n0.996444 0.018497 0.251271 O\n0.161164 0.411004 0.634447 O\n0.953546 0.774346 0.791452 O\n0.149753 0.668085 0.202153 O\n0.860087 0.284871 0.795432 O\n0.089369 0.233170 0.216321 O\n0.863781 0.605331 0.419123 O\n0.904377 0.972965 0.723146 O\n0.926737 0.398220 0.816804 O\n0.033917 0.176359 0.346655 O\n0.160774 0.728927 0.404309 O\n0.333717 0.065605 0.322267 O\n0.321265 0.784781 0.514908 O\n0.155286 0.206762 0.571424 O\n0.048939 0.853519 0.126733 O\n0.197717 0.569726 0.505908 O\n0.104167 0.088748 0.608139 O\n0.429314 0.279813 0.021049 O\n0.199013 0.841014 0.694178 O\n0.302470 0.866604 0.204550 O\n0.582621 0.365957 0.120913 O\n0.493001 0.819330 0.300800 O\n0.533237 0.353135 0.369517 O\n0.565244 0.005024 0.213242 O\n0.397445 0.447037 0.379950 O\n0.483537 0.650140 0.427996 O\n0.736180 0.595001 0.091032 O\n0.655520 0.147924 0.074462 O\n0.784525 0.495429 0.976846 O\n0.826009 0.175159 0.099686 O\n0.647766 0.802561 0.169333 O\n0.959264 0.691013 0.988271 O\n0.155107 0.035881 0.944800 F\n0.443964 0.452399 0.690369 F\n0.597321 0.042781 0.434512 F\n0.596053 0.454495 0.801910 F\n0.859042 0.436608 0.194403 F\n0.603173 0.977448 0.953607 F\n0.837032 0.997238 0.533593 F\n0.836906 0.520225 0.683447 F\n0.088617 0.495853 0.320026 F\n0.131394 0.013623 0.431085 F\n0.352569 0.009255 0.060677 F\n0.164447 0.563411 0.804158 F\n0.408328 0.487200 0.219740 F\n0.391932 0.005967 0.547247 F\n0.688015 0.548858 0.297961 F\n0.846133 0.949079 0.040654 F\n",
"nsites": 120,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Zr",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Zr",
"density": 2.7662732667070578,
"density_atomic": 0.06779312946968889,
"volume": 1770.0908770357535,
"volume_molar": 8.883113682917633,
"formula_full": "Na2 Ca29 Zr1 Si16 O56 F16",
"formula_reduced": "Na2Ca29ZrSi16(O7F2)8",
"formula_anonymous": "AB2C16D16E29F56",
"energy": -830.71986545,
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"updated_at": "2021-11-28T01:34:50.842000Z",
"spacegroup": 1
},
{
"id": "mp-693605",
"created_at": "2022-09-04T14:40:23.153605Z",
"structure_string": "Na6 Mg8 Cr2 Si16 O44 F4\n1.0\n-8.149765 0.000000 0.000000\n3.841274 7.788687 0.000000\n-0.951963 -3.196929 -15.076796\nNa Mg Cr Si O F\n6 8 2 16 44 4\ndirect\n0.872051 0.244947 0.276207 Na\n0.374893 0.052960 0.474394 Na\n0.625107 0.947040 0.525606 Na\n0.127949 0.755053 0.723793 Na\n0.465119 0.827639 0.037136 Na\n0.534881 0.172361 0.962864 Na\n0.963534 0.611355 0.081161 Mg\n0.027698 0.715858 0.476123 Mg\n0.972302 0.284142 0.523877 Mg\n0.036466 0.388645 0.918839 Mg\n0.445916 0.505648 0.768648 Mg\n0.280458 0.360496 0.087257 Mg\n0.719542 0.639504 0.912743 Mg\n0.554084 0.494352 0.231352 Mg\n0.523973 0.857148 0.249982 Cr\n0.476027 0.142852 0.750018 Cr\n0.291030 0.072043 0.173576 Si\n0.858914 0.885916 0.107080 Si\n0.078736 0.014829 0.640276 Si\n0.690581 0.692360 0.628585 Si\n0.309419 0.307640 0.371415 Si\n0.921264 0.985171 0.359724 Si\n0.141086 0.114084 0.892920 Si\n0.708970 0.927957 0.826424 Si\n0.316197 0.567798 0.542971 Si\n0.673961 0.355376 0.642163 Si\n0.926989 0.627040 0.308888 Si\n0.811325 0.244173 0.104432 Si\n0.188675 0.755827 0.895568 Si\n0.073011 0.372960 0.691112 Si\n0.326039 0.644624 0.357837 Si\n0.683803 0.432202 0.457029 Si\n0.485943 0.283122 0.414532 O\n0.848912 0.074358 0.443855 O\n0.374534 0.611393 0.245288 O\n0.144984 0.094071 0.357579 O\n0.527119 0.140159 0.624267 O\n0.846337 0.578594 0.209539 O\n0.242540 0.364677 0.486121 O\n0.757200 0.347903 0.524048 O\n0.547443 0.466907 0.625324 O\n0.371359 0.933047 0.183315 O\n0.185005 0.534060 0.632813 O\n0.814995 0.465940 0.367187 O\n0.757460 0.635323 0.513879 O\n0.628641 0.066953 0.816685 O\n0.452557 0.533093 0.374676 O\n0.242800 0.652097 0.475952 O\n0.153663 0.421406 0.790461 O\n0.472881 0.859841 0.375733 O\n0.855016 0.905929 0.642421 O\n0.625466 0.388607 0.754712 O\n0.151088 0.925642 0.556145 O\n0.514057 0.716878 0.585468 O\n0.636952 0.744319 0.744283 O\n0.380299 0.248152 0.870875 O\n0.202721 0.040422 0.728692 O\n0.156078 0.654347 0.981649 O\n0.554506 0.554416 0.105958 O\n0.866660 0.323654 0.662070 O\n0.356188 0.171155 0.089893 O\n0.861304 0.735572 0.024863 O\n0.832866 0.049445 0.086119 O\n0.109536 0.212711 0.630448 O\n0.058451 0.946841 0.159499 O\n0.941549 0.053159 0.840501 O\n0.643812 0.828845 0.910107 O\n0.890464 0.787289 0.369552 O\n0.167134 0.950555 0.913881 O\n0.138696 0.264428 0.975137 O\n0.133340 0.676346 0.337930 O\n0.445494 0.445584 0.894042 O\n0.843922 0.345653 0.018351 O\n0.797279 0.959578 0.271308 O\n0.619701 0.751848 0.129125 O\n0.363048 0.255681 0.255717 O\n0.137751 0.375964 0.337963 F\n0.862249 0.624036 0.662037 F\n0.943519 0.623784 0.854496 F\n0.056481 0.376216 0.145504 F\n",
"nsites": 80,
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"elements": [
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"Cr",
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"F"
],
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"density": 2.8902077354915363,
"density_atomic": 0.0835933232740641,
"volume": 957.0142311212674,
"volume_molar": 7.204093011419306,
"formula_full": "Na6 Mg8 Cr2 Si16 O44 F4",
"formula_reduced": "Na3Mg4CrSi8(O11F)2",
"formula_anonymous": "AB2C3D4E8F22",
"energy": -558.9931853100001,
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"updated_at": "2021-11-28T01:34:51.342000Z",
"spacegroup": 2
},
{
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"id": "mp-849783",
"created_at": "2022-09-04T14:40:17.823365Z",
"structure_string": "Te4 H56 C12 S12 N24 F16\n1.0\n20.946923 0.000000 0.000000\n0.000000 6.238261 0.000000\n0.000000 1.162657 11.472543\nTe H C S N F\n4 56 12 12 24 16\ndirect\n0.093286 0.874011 0.956202 Te\n0.406714 0.874011 0.456202 Te\n0.593286 0.125989 0.543798 Te\n0.906714 0.125989 0.043798 Te\n0.976449 0.965934 0.613047 H\n0.851154 0.972891 0.505309 H\n0.523551 0.965934 0.113047 H\n0.648846 0.972891 0.005309 H\n0.496578 0.762785 0.930934 H\n0.646745 0.807287 0.716245 H\n0.301266 0.805126 0.788332 H\n0.131560 0.757329 0.541178 H\n0.877229 0.896983 0.729588 H\n0.650391 0.721316 0.866222 H\n0.003422 0.762785 0.430934 H\n0.853255 0.807287 0.216245 H\n0.198734 0.805126 0.288332 H\n0.811359 0.696788 0.822919 H\n0.368440 0.757329 0.041178 H\n0.622771 0.896983 0.229588 H\n0.849609 0.721316 0.366222 H\n0.836617 0.601369 0.982874 H\n0.688641 0.696788 0.322919 H\n0.476242 0.625927 0.636324 H\n0.663383 0.601369 0.482874 H\n0.311771 0.532433 0.831967 H\n0.917170 0.598897 0.542187 H\n0.023758 0.625927 0.136324 H\n0.489451 0.515492 0.781476 H\n0.188229 0.532433 0.331967 H\n0.989451 0.484508 0.718524 H\n0.417170 0.401103 0.957813 H\n0.582830 0.598897 0.042187 H\n0.010549 0.515492 0.281476 H\n0.811771 0.467567 0.668033 H\n0.510549 0.484508 0.218524 H\n0.976242 0.374073 0.863676 H\n0.082830 0.401103 0.457813 H\n0.688229 0.467567 0.168033 H\n0.336617 0.398631 0.517126 H\n0.523758 0.374073 0.363676 H\n0.311359 0.303212 0.677081 H\n0.163383 0.398631 0.017126 H\n0.150391 0.278684 0.633778 H\n0.377229 0.103017 0.770412 H\n0.631560 0.242671 0.958822 H\n0.188641 0.303212 0.177081 H\n0.801266 0.194874 0.711668 H\n0.146745 0.192713 0.783755 H\n0.996578 0.237215 0.569066 H\n0.349609 0.278684 0.133778 H\n0.122771 0.103017 0.270412 H\n0.868440 0.242671 0.458822 H\n0.698734 0.194874 0.211668 H\n0.353255 0.192713 0.283755 H\n0.503422 0.237215 0.069066 H\n0.351154 0.027109 0.994691 H\n0.476449 0.034066 0.886953 H\n0.148846 0.027109 0.494691 H\n0.023551 0.034066 0.386953 H\n0.138787 0.954366 0.672321 C\n0.361213 0.954366 0.172321 C\n0.474115 0.842306 0.755996 C\n0.025885 0.842306 0.255996 C\n0.308248 0.618453 0.653043 C\n0.191752 0.618453 0.153043 C\n0.808248 0.381547 0.846957 C\n0.691752 0.381547 0.346957 C\n0.974115 0.157694 0.744004 C\n0.525885 0.157694 0.244004 C\n0.638787 0.045634 0.827679 C\n0.861213 0.045634 0.327679 C\n0.950938 0.938446 0.840792 S\n0.549062 0.938446 0.340792 S\n0.302697 0.858355 0.553699 S\n0.197303 0.858355 0.053699 S\n0.129915 0.726658 0.772715 S\n0.370085 0.726658 0.272715 S\n0.629915 0.273342 0.727285 S\n0.870085 0.273342 0.227285 S\n0.802697 0.141645 0.946301 S\n0.697303 0.141645 0.446301 S\n0.450938 0.061554 0.659208 S\n0.049062 0.061554 0.159208 S\n0.482067 0.878654 0.866749 N\n0.137580 0.912507 0.561211 N\n0.648769 0.845603 0.800628 N\n0.017933 0.878654 0.366749 N\n0.362420 0.912507 0.061211 N\n0.851231 0.845603 0.300628 N\n0.304310 0.652175 0.766061 N\n0.482682 0.647268 0.722043 N\n0.812772 0.569718 0.886273 N\n0.195690 0.652175 0.266061 N\n0.017318 0.647268 0.222043 N\n0.687228 0.569718 0.386273 N\n0.312772 0.430282 0.613727 N\n0.982682 0.352732 0.777957 N\n0.804310 0.347825 0.733939 N\n0.187228 0.430282 0.113727 N\n0.517318 0.352732 0.277957 N\n0.695690 0.347825 0.233939 N\n0.148769 0.154397 0.699372 N\n0.637580 0.087493 0.938789 N\n0.982067 0.121346 0.633251 N\n0.351231 0.154397 0.199372 N\n0.862420 0.087493 0.438789 N\n0.517933 0.121346 0.133251 N\n0.839396 0.896485 0.677846 F\n0.660604 0.896485 0.177846 F\n0.636828 0.636646 0.568532 F\n0.965211 0.673575 0.575917 F\n0.863172 0.636646 0.068532 F\n0.534789 0.673575 0.075917 F\n0.371614 0.468743 0.990944 F\n0.871614 0.531257 0.509056 F\n0.128386 0.468743 0.490944 F\n0.628386 0.531257 0.009056 F\n0.465211 0.326425 0.924083 F\n0.136828 0.363354 0.931468 F\n0.034789 0.326425 0.424083 F\n0.363172 0.363354 0.431468 F\n0.339396 0.103515 0.822154 F\n0.160604 0.103515 0.322154 F\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Te",
"H",
"C",
"S",
"N",
"F"
],
"chemical_system": "C-F-H-N-S-Te",
"density": 1.9227702760553427,
"density_atomic": 0.08271384575649966,
"volume": 1499.144416099841,
"volume_molar": 7.2806924946139135,
"formula_full": "Te4 H56 C12 S12 N24 F16",
"formula_reduced": "TeH14C3S3(N3F2)2",
"formula_anonymous": "AB3C3D4E6F14",
"energy": -683.64060967,
"energy_per_atom": -5.513230723145162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -661.54860967,
"band_gap": 2.2372,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.494000Z",
"spacegroup": 14
}
]
}