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{
"count": 146323,
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"results": [
{
"id": "mp-850005",
"created_at": "2022-09-04T14:48:09.593527Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.942667 -8.560951 0.000000\n4.942667 8.560951 0.000000\n0.000000 0.000000 22.482066\nLi Mn P O\n24 24 24 96\ndirect\n0.148712 0.831570 0.678784 Li\n0.183879 0.880000 0.010562 Li\n0.179825 0.790470 0.375697 Li\n0.120000 0.303880 0.677229 Li\n0.330768 0.675974 0.818960 Li\n0.324026 0.654793 0.485626 Li\n0.345207 0.669232 0.152293 Li\n0.168430 0.317142 0.345451 Li\n0.209530 0.389356 0.042363 Li\n0.610644 0.820175 0.709030 Li\n0.303880 0.183879 0.843896 Li\n0.317142 0.148712 0.512117 Li\n0.682858 0.851288 0.012117 Li\n0.696120 0.816121 0.343896 Li\n0.389356 0.179825 0.209030 Li\n0.790470 0.610644 0.542363 Li\n0.831570 0.682858 0.845451 Li\n0.654793 0.330768 0.652293 Li\n0.675974 0.345207 0.985626 Li\n0.669232 0.324026 0.318960 Li\n0.880000 0.696120 0.177229 Li\n0.820175 0.209530 0.875697 Li\n0.816121 0.120000 0.510562 Li\n0.851288 0.168430 0.178784 Li\n0.005070 0.962456 0.419940 Mn\n0.051635 0.552804 0.913090 Mn\n0.040286 0.506873 0.251500 Mn\n0.020065 0.482091 0.590154 Mn\n0.462026 0.979935 0.923488 Mn\n0.466587 0.959714 0.584833 Mn\n0.037544 0.042614 0.086606 Mn\n0.501169 0.948365 0.246423 Mn\n0.042614 0.005070 0.253273 Mn\n0.447196 0.498831 0.579756 Mn\n0.493127 0.533413 0.918166 Mn\n0.517909 0.537974 0.256821 Mn\n0.482091 0.462026 0.756821 Mn\n0.506873 0.466587 0.418166 Mn\n0.552804 0.501169 0.079756 Mn\n0.957386 0.994930 0.753273 Mn\n0.498831 0.051635 0.746423 Mn\n0.962456 0.957386 0.586606 Mn\n0.533413 0.040286 0.084833 Mn\n0.537974 0.020065 0.423488 Mn\n0.979935 0.517909 0.090154 Mn\n0.959714 0.493127 0.751500 Mn\n0.948365 0.447196 0.413090 Mn\n0.994930 0.037544 0.919940 Mn\n0.169692 0.857152 0.814757 P\n0.127976 0.776113 0.506957 P\n0.213350 0.879961 0.146751 P\n0.120039 0.333389 0.813418 P\n0.326091 0.689424 0.012119 P\n0.142848 0.312540 0.481423 P\n0.310576 0.636667 0.678786 P\n0.363333 0.673909 0.345453 P\n0.223887 0.351863 0.173623 P\n0.648137 0.872024 0.840290 P\n0.333389 0.213350 0.980084 P\n0.312540 0.169692 0.648090 P\n0.687460 0.830308 0.148090 P\n0.666611 0.786650 0.480084 P\n0.351863 0.127976 0.340290 P\n0.776113 0.648137 0.673623 P\n0.636667 0.326091 0.845453 P\n0.689424 0.363333 0.178786 P\n0.857152 0.687460 0.981423 P\n0.673909 0.310576 0.512119 P\n0.879961 0.666611 0.313418 P\n0.786650 0.120039 0.646751 P\n0.872024 0.223887 0.006957 P\n0.830308 0.142848 0.314757 P\n0.017380 0.700760 0.801308 O\n0.122602 0.974726 0.840808 O\n0.012444 0.678636 0.557500 O\n0.125387 0.932238 0.498184 O\n0.177368 0.991791 0.183238 O\n0.059968 0.727068 0.134639 O\n0.074825 0.678726 0.448753 O\n0.256039 0.921830 0.754733 O\n0.285472 0.963369 0.086743 O\n0.146729 0.626995 0.677920 O\n0.207012 0.711539 0.974156 O\n0.279562 0.831383 0.857251 O\n0.206876 0.646782 0.318733 O\n0.294048 0.811512 0.524247 O\n0.036631 0.322103 0.753410 O\n0.335321 0.851044 0.179377 O\n0.148956 0.484277 0.846044 O\n0.008209 0.185577 0.849905 O\n0.078170 0.334210 0.421399 O\n0.025274 0.147877 0.507475 O\n0.255640 0.635776 0.074384 O\n0.067762 0.193149 0.164851 O\n0.168617 0.448179 0.523918 O\n0.188488 0.482536 0.190914 O\n0.380137 0.744360 0.407717 O\n0.288461 0.495473 0.640822 O\n0.364224 0.619863 0.741051 O\n0.353218 0.560094 0.985399 O\n0.439906 0.793124 0.652066 O\n0.480266 0.853271 0.011253 O\n0.373005 0.519734 0.344586 O\n0.147877 0.122602 0.674142 O\n0.185577 0.177368 0.016572 O\n0.272932 0.332900 0.801305 O\n0.321274 0.396099 0.115419 O\n0.504527 0.792988 0.307489 O\n0.193149 0.125387 0.331517 O\n0.299240 0.316620 0.467975 O\n0.321364 0.333809 0.224167 O\n0.517464 0.705952 0.857580 O\n0.603901 0.925175 0.782086 O\n0.551821 0.720438 0.190584 O\n0.322103 0.285472 0.920077 O\n0.666191 0.987556 0.890833 O\n0.515723 0.664679 0.512710 O\n0.334210 0.256039 0.588066 O\n0.667100 0.940032 0.467972 O\n0.683380 0.982620 0.134641 O\n0.316620 0.017380 0.634641 O\n0.332900 0.059968 0.967972 O\n0.665790 0.743961 0.088066 O\n0.484277 0.335321 0.012710 O\n0.333809 0.012444 0.390833 O\n0.677897 0.714528 0.420077 O\n0.448179 0.279562 0.690584 O\n0.396099 0.074825 0.282086 O\n0.482536 0.294048 0.357580 O\n0.678636 0.666191 0.724167 O\n0.700760 0.683380 0.967975 O\n0.806851 0.874613 0.831517 O\n0.495473 0.207012 0.807489 O\n0.678726 0.603901 0.615419 O\n0.727068 0.667100 0.301305 O\n0.814423 0.822632 0.516572 O\n0.852123 0.877398 0.174142 O\n0.626995 0.480266 0.844586 O\n0.519734 0.146729 0.511253 O\n0.560094 0.206876 0.152066 O\n0.646782 0.439906 0.485399 O\n0.635776 0.380137 0.241051 O\n0.711539 0.504527 0.140822 O\n0.619863 0.255640 0.907717 O\n0.811512 0.517464 0.690914 O\n0.831383 0.551821 0.023918 O\n0.932238 0.806851 0.664851 O\n0.744360 0.364224 0.574384 O\n0.974726 0.852123 0.007475 O\n0.921830 0.665790 0.921399 O\n0.991791 0.814423 0.349905 O\n0.851044 0.515723 0.346044 O\n0.664679 0.148956 0.679377 O\n0.963369 0.677897 0.253410 O\n0.705952 0.188488 0.024247 O\n0.793124 0.353218 0.818733 O\n0.720438 0.168617 0.357251 O\n0.792988 0.288461 0.474156 O\n0.853271 0.373005 0.177920 O\n0.714528 0.036631 0.586743 O\n0.743961 0.078170 0.254733 O\n0.925175 0.321274 0.948753 O\n0.940032 0.272932 0.634639 O\n0.822632 0.008209 0.683238 O\n0.874613 0.067762 0.998184 O\n0.987556 0.321364 0.057500 O\n0.877398 0.025274 0.340808 O\n0.982620 0.299240 0.301308 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2854617227619265,
"density_atomic": 0.08829979685058328,
"volume": 1902.609133793157,
"volume_molar": 6.820107151764325,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -1302.8294832499998,
"energy_per_atom": -7.754937400297618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.84548325,
"band_gap": 3.1409,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 120.0001908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.075000Z",
"spacegroup": 170
},
{
"id": "mp-1020144",
"created_at": "2022-09-04T14:44:16.649942Z",
"structure_string": "Na16 Be32 B32 O88\n1.0\n8.906096 0.000000 0.000000\n-4.436716 12.077569 0.000000\n-0.005278 -0.012040 15.365355\nNa Be B O\n16 32 32 88\ndirect\n0.758079 0.782304 0.103174 Na\n0.607509 0.270534 0.209551 Na\n0.319464 0.395023 0.711563 Na\n0.756366 0.311176 0.970738 Na\n0.775506 0.847594 0.567521 Na\n0.172096 0.900453 0.604760 Na\n0.637531 0.808430 0.346674 Na\n0.283534 0.858874 0.840473 Na\n0.805256 0.374882 0.510814 Na\n0.126493 0.304707 0.005663 Na\n0.255099 0.324821 0.245732 Na\n0.668664 0.343907 0.744008 Na\n0.168441 0.372948 0.467635 Na\n0.653332 0.846095 0.819023 Na\n0.156391 0.827655 0.069766 Na\n0.268973 0.820480 0.311496 Na\n0.496918 0.663534 0.695574 Be\n0.254097 0.159289 0.609892 Be\n0.975486 0.133854 0.867888 Be\n0.987482 0.141585 0.359390 Be\n0.491968 0.152169 0.869035 Be\n0.004495 0.660122 0.704094 Be\n0.962856 0.546273 0.368226 Be\n0.754634 0.155883 0.619943 Be\n0.751733 0.634007 0.444234 Be\n0.449704 0.531158 0.369805 Be\n0.976950 0.623410 0.196943 Be\n0.262168 0.644926 0.446253 Be\n0.738618 0.114837 0.112710 Be\n0.481044 0.619890 0.202605 Be\n0.461059 0.070304 0.700094 Be\n0.473185 0.124647 0.362632 Be\n0.238175 0.622201 0.954692 Be\n0.935441 0.022505 0.204144 Be\n0.437030 0.018323 0.194382 Be\n0.946663 0.538695 0.859103 Be\n0.230807 0.111676 0.115880 Be\n0.958149 0.055679 0.696977 Be\n0.749657 0.629868 0.952503 Be\n0.462634 0.556166 0.863130 Be\n0.178428 0.040164 0.452827 Be\n0.184357 0.033474 0.943784 Be\n0.670531 0.025946 0.945604 Be\n0.193943 0.557457 0.613632 Be\n0.178305 0.518160 0.118857 Be\n0.675826 0.513723 0.113253 Be\n0.699403 0.557374 0.616153 Be\n0.693139 0.047805 0.454494 Be\n0.953713 0.832860 0.914018 B\n0.470805 0.818448 0.158432 B\n0.486183 0.351994 0.568056 B\n0.965155 0.853448 0.744865 B\n0.482134 0.604810 0.531484 B\n0.431479 0.322185 0.071130 B\n0.988820 0.615448 0.533035 B\n0.449178 0.862348 0.660100 B\n0.974134 0.338989 0.824539 B\n0.962139 0.825700 0.244901 B\n0.950374 0.340892 0.323553 B\n0.970618 0.839364 0.414789 B\n0.465502 0.847573 0.490374 B\n0.934857 0.321969 0.155110 B\n0.472385 0.102452 0.531725 B\n0.465809 0.085387 0.031769 B\n0.223389 0.104523 0.782150 B\n0.980358 0.116993 0.530544 B\n0.454553 0.351700 0.900523 B\n0.727857 0.606544 0.781839 B\n0.712958 0.564098 0.281932 B\n0.474577 0.328641 0.399901 B\n0.717419 0.090819 0.781414 B\n0.986398 0.355126 0.658463 B\n0.224250 0.591666 0.781997 B\n0.205493 0.064842 0.283297 B\n0.456742 0.824371 0.989809 B\n0.707903 0.072182 0.282619 B\n0.953443 0.066258 0.031662 B\n0.465878 0.580250 0.033773 B\n0.962418 0.572495 0.031660 B\n0.216774 0.574572 0.282922 B\n0.412605 0.938798 0.709669 O\n0.571483 0.627403 0.607071 O\n0.072961 0.631983 0.610127 O\n0.932896 0.925448 0.688195 O\n0.557612 0.119561 0.609023 O\n0.617936 0.915974 0.470707 O\n0.938609 0.418241 0.381481 O\n0.375071 0.771465 0.431484 O\n0.389999 0.887777 0.182154 O\n0.396331 0.399854 0.376756 O\n0.831267 0.245336 0.101229 O\n0.493547 0.251952 0.343965 O\n0.891086 0.407390 0.846360 O\n0.063293 0.915234 0.472113 O\n0.507713 0.749736 0.215864 O\n0.881298 0.332758 0.240010 O\n0.823869 0.765417 0.437703 O\n0.082694 0.429110 0.600263 O\n0.030853 0.271268 0.345116 O\n0.879134 0.892153 0.219591 O\n0.541966 0.086051 0.110171 O\n0.053680 0.790166 0.720961 O\n0.076099 0.602646 0.782055 O\n0.057682 0.119035 0.608866 O\n0.048573 0.350772 0.742133 O\n0.590669 0.428072 0.622403 O\n0.585729 0.628969 0.782488 O\n0.302180 0.557330 0.033383 O\n0.060139 0.118007 0.453321 O\n0.899196 0.841796 0.828988 O\n0.547397 0.099492 0.453994 O\n0.801411 0.558358 0.031010 O\n0.540205 0.336241 0.484613 O\n0.335742 0.289087 0.594574 O\n0.433349 0.428743 0.846015 O\n0.400292 0.853903 0.572309 O\n0.556828 0.107009 0.956645 O\n0.081821 0.388271 0.126476 O\n0.070549 0.108015 0.783177 O\n0.031417 0.063704 0.109044 O\n0.835122 0.286746 0.636759 O\n0.065589 0.088344 0.280764 O\n0.043162 0.090885 0.955786 O\n0.545065 0.903241 0.933096 O\n0.990063 0.751369 0.188932 O\n0.317771 0.243997 0.119850 O\n0.585572 0.124815 0.782744 O\n0.576264 0.384470 0.104933 O\n0.519608 0.792025 0.693787 O\n0.549398 0.586104 0.111315 O\n0.076240 0.597883 0.281834 O\n0.102216 0.902242 0.938538 O\n0.531406 0.281741 0.874261 O\n0.986151 0.260086 0.880507 O\n0.047195 0.584839 0.108880 O\n0.390622 0.341451 0.985584 O\n0.307729 0.753597 0.967924 O\n0.321241 0.590962 0.531709 O\n0.780897 0.549025 0.204628 O\n0.823420 0.113377 0.531080 O\n0.564699 0.576824 0.283605 O\n0.788152 0.076256 0.359903 O\n0.041094 0.574434 0.954185 O\n0.552268 0.599756 0.956992 O\n0.027162 0.835863 0.329381 O\n0.552298 0.072998 0.281358 O\n0.791941 0.050231 0.030752 O\n0.276285 0.053810 0.204898 O\n0.794225 0.586252 0.858272 O\n0.521397 0.816334 0.072109 O\n0.302894 0.063630 0.030683 O\n0.778009 0.061219 0.856739 O\n0.291706 0.572480 0.361383 O\n0.794814 0.571384 0.359308 O\n0.277356 0.055752 0.361057 O\n0.824160 0.590794 0.532089 O\n0.295388 0.086879 0.858049 O\n0.792055 0.086548 0.703559 O\n0.555361 0.595320 0.454523 O\n0.066034 0.616952 0.454616 O\n0.782231 0.066378 0.204870 O\n0.285359 0.554753 0.207383 O\n0.306971 0.115502 0.704795 O\n0.309773 0.086098 0.534139 O\n0.299700 0.588324 0.859577 O\n0.853724 0.757858 0.969288 O\n0.301352 0.586462 0.703927 O\n0.804285 0.600864 0.704345 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"Be",
"B",
"O"
],
"chemical_system": "B-Be-Na-O",
"density": 2.421470747535384,
"density_atomic": 0.10164822133501518,
"volume": 1652.7588755960687,
"volume_molar": 5.924492018558842,
"formula_full": "Na16 Be32 B32 O88",
"formula_reduced": "Na2Be4B4O11",
"formula_anonymous": "A2B4C4D11",
"energy": -1273.97263267,
"energy_per_atom": -7.583170432559523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1213.51663267,
"band_gap": 4.983300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.615000Z",
"spacegroup": 1
},
{
"id": "mp-680394",
"created_at": "2022-09-04T14:39:29.143781Z",
"structure_string": "Ca24 Al8 Cd136\n1.0\n11.199472 -11.208200 0.000000\n11.199472 11.208200 0.000000\n-0.017464 0.000000 15.844609\nCa Al Cd\n24 8 136\ndirect\n0.198836 0.497885 0.310660 Ca\n0.801021 0.501172 0.313979 Ca\n0.501112 0.689599 0.201713 Ca\n0.689599 0.201713 0.501112 Ca\n0.803569 0.502102 0.690603 Ca\n0.502102 0.690603 0.803569 Ca\n0.187703 0.298805 0.998701 Ca\n0.699168 0.001072 0.190219 Ca\n0.998701 0.187703 0.298805 Ca\n0.298805 0.998701 0.187703 Ca\n0.310660 0.198836 0.497885 Ca\n0.698995 0.002394 0.811665 Ca\n0.809270 0.304688 0.000800 Ca\n0.190219 0.699168 0.001072 Ca\n0.304688 0.000800 0.809270 Ca\n0.002394 0.811665 0.698995 Ca\n0.690603 0.803569 0.502102 Ca\n0.313979 0.801021 0.501172 Ca\n0.000800 0.809270 0.304688 Ca\n0.001072 0.190219 0.699168 Ca\n0.497885 0.310660 0.198836 Ca\n0.501172 0.313979 0.801021 Ca\n0.201713 0.501112 0.689599 Ca\n0.811665 0.698995 0.002394 Ca\n0.068124 0.075357 0.947594 Al\n0.075357 0.947594 0.068124 Al\n0.582144 0.432992 0.494294 Al\n0.424765 0.424765 0.424765 Al\n0.432992 0.494294 0.582144 Al\n0.494294 0.582144 0.432992 Al\n0.947594 0.068124 0.075357 Al\n0.945566 0.945566 0.945566 Al\n0.001724 0.772796 0.909661 Cd\n0.697878 0.386838 0.837564 Cd\n0.831203 0.169154 0.168629 Cd\n0.999282 0.405515 0.342812 Cd\n0.169154 0.168629 0.831203 Cd\n0.697043 0.616982 0.164134 Cd\n0.300141 0.385183 0.152627 Cd\n0.656278 0.660261 0.345602 Cd\n0.504916 0.720336 0.588411 Cd\n0.387889 0.160689 0.694779 Cd\n0.501970 0.904398 0.158073 Cd\n0.597557 0.657870 0.002603 Cd\n0.094072 0.156294 0.499367 Cd\n0.345602 0.656278 0.660261 Cd\n0.694779 0.387889 0.160689 Cd\n0.500561 0.997925 0.315915 Cd\n0.595610 0.344845 0.999111 Cd\n0.236570 0.905614 0.998823 Cd\n0.500840 0.263085 0.404350 Cd\n0.905614 0.998823 0.236570 Cd\n0.405515 0.342812 0.999282 Cd\n0.500589 0.100062 0.505965 Cd\n0.998823 0.236570 0.905614 Cd\n0.838729 0.162826 0.839622 Cd\n0.655885 0.000522 0.406559 Cd\n0.280588 0.589290 0.498914 Cd\n0.660170 0.201452 0.883496 Cd\n0.116384 0.344832 0.800332 Cd\n0.501757 0.904925 0.844467 Cd\n0.904398 0.158073 0.501970 Cd\n0.002603 0.597557 0.657870 Cd\n0.688380 0.501467 0.999410 Cd\n0.837574 0.837574 0.837574 Cd\n0.883496 0.660170 0.201452 Cd\n0.616982 0.164134 0.697043 Cd\n0.117621 0.340073 0.198778 Cd\n0.665485 0.665485 0.665485 Cd\n0.301126 0.616449 0.158085 Cd\n0.999882 0.501406 0.185603 Cd\n0.904925 0.844467 0.501757 Cd\n0.000642 0.598600 0.999059 Cd\n0.315915 0.500561 0.997925 Cd\n0.298688 0.379995 0.843302 Cd\n0.198778 0.117621 0.340073 Cd\n0.340911 0.663080 0.338308 Cd\n0.802389 0.883766 0.343272 Cd\n0.156294 0.499367 0.094072 Cd\n0.404350 0.500840 0.263085 Cd\n0.660520 0.802529 0.115535 Cd\n0.346033 0.199718 0.880126 Cd\n0.097281 0.842233 0.502803 Cd\n0.800332 0.116384 0.344832 Cd\n0.656363 0.201118 0.116469 Cd\n0.999410 0.688380 0.501467 Cd\n0.660375 0.803117 0.885779 Cd\n0.201118 0.116469 0.656363 Cd\n0.885779 0.660375 0.803117 Cd\n0.094326 0.001847 0.770830 Cd\n0.844467 0.501757 0.904925 Cd\n0.841417 0.298423 0.623983 Cd\n0.997373 0.241941 0.092225 Cd\n0.406559 0.655885 0.000522 Cd\n0.842233 0.502803 0.097281 Cd\n0.510855 0.501789 0.908634 Cd\n0.324129 0.324129 0.324129 Cd\n0.340073 0.198778 0.117621 Cd\n0.344845 0.999111 0.595610 Cd\n0.908634 0.510855 0.501789 Cd\n0.663080 0.338308 0.340911 Cd\n0.162826 0.839622 0.838729 Cd\n0.342812 0.999282 0.405515 Cd\n0.501406 0.185603 0.999882 Cd\n0.154760 0.154760 0.154760 Cd\n0.617460 0.842141 0.699270 Cd\n0.100062 0.505965 0.500589 Cd\n0.720336 0.588411 0.504916 Cd\n0.505965 0.500589 0.100062 Cd\n0.589290 0.498914 0.280588 Cd\n0.407600 0.995463 0.999879 Cd\n0.699270 0.617460 0.842141 Cd\n0.168629 0.831203 0.169154 Cd\n0.623983 0.841417 0.298423 Cd\n0.241941 0.092225 0.997373 Cd\n0.263085 0.404350 0.500840 Cd\n0.842141 0.699270 0.617460 Cd\n0.498914 0.280588 0.589290 Cd\n0.501789 0.908634 0.510855 Cd\n0.160689 0.694779 0.387889 Cd\n0.385183 0.152627 0.300141 Cd\n0.999059 0.000642 0.598600 Cd\n0.501467 0.999410 0.688380 Cd\n0.116469 0.656363 0.201118 Cd\n0.997925 0.315915 0.500561 Cd\n0.772796 0.909661 0.001724 Cd\n0.770830 0.094326 0.001847 Cd\n0.501198 0.813493 0.000797 Cd\n0.201452 0.883496 0.660170 Cd\n0.995463 0.999879 0.407600 Cd\n0.158085 0.301126 0.616449 Cd\n0.338308 0.340911 0.663080 Cd\n0.616449 0.158085 0.301126 Cd\n0.158073 0.501970 0.904398 Cd\n0.000522 0.406559 0.655885 Cd\n0.802529 0.115535 0.660520 Cd\n0.164134 0.697043 0.616982 Cd\n0.000797 0.501198 0.813493 Cd\n0.660261 0.345602 0.656278 Cd\n0.115535 0.660520 0.802529 Cd\n0.909661 0.001724 0.772796 Cd\n0.001847 0.770830 0.094326 Cd\n0.199718 0.880126 0.346033 Cd\n0.839622 0.838729 0.162826 Cd\n0.298423 0.623983 0.841417 Cd\n0.598600 0.999059 0.000642 Cd\n0.499367 0.094072 0.156294 Cd\n0.152627 0.300141 0.385183 Cd\n0.999879 0.407600 0.995463 Cd\n0.883766 0.343272 0.802389 Cd\n0.343272 0.802389 0.883766 Cd\n0.344832 0.800332 0.116384 Cd\n0.657870 0.002603 0.597557 Cd\n0.405805 0.501829 0.754660 Cd\n0.092225 0.997373 0.241941 Cd\n0.999111 0.595610 0.344845 Cd\n0.803117 0.885779 0.660375 Cd\n0.837564 0.697878 0.386838 Cd\n0.754660 0.405805 0.501829 Cd\n0.379995 0.843302 0.298688 Cd\n0.501829 0.754660 0.405805 Cd\n0.588411 0.504916 0.720336 Cd\n0.843302 0.298688 0.379995 Cd\n0.813493 0.000797 0.501198 Cd\n0.386838 0.837564 0.697878 Cd\n0.185603 0.999882 0.501406 Cd\n0.502803 0.097281 0.842233 Cd\n0.880126 0.346033 0.199718 Cd\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Cd"
],
"chemical_system": "Al-Ca-Cd",
"density": 6.873568286349558,
"density_atomic": 0.04223420652823254,
"volume": 3977.818309139917,
"volume_molar": 14.258917723420105,
"formula_full": "Ca24 Al8 Cd136",
"formula_reduced": "Ca3AlCd17",
"formula_anonymous": "AB3C17",
"energy": -234.05223058,
"energy_per_atom": -1.3931680391666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.05223058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0218951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.646000Z",
"spacegroup": 146
},
{
"id": "mp-699658",
"created_at": "2022-09-04T14:44:28.147636Z",
"structure_string": "Na32 V8 S24 O104\n1.0\n16.184127 0.000000 0.000000\n0.000000 8.747410 0.000000\n0.000000 0.000177 15.679760\nNa V S O\n32 8 24 104\ndirect\n0.087155 0.352822 0.245186 Na\n0.280545 0.316185 0.467907 Na\n0.217283 0.677613 0.811439 Na\n0.716372 0.813899 0.819845 Na\n0.921173 0.211748 0.728143 Na\n0.578827 0.211748 0.228143 Na\n0.951860 0.306242 0.990210 Na\n0.717283 0.322387 0.688561 Na\n0.570108 0.835071 0.008771 Na\n0.078827 0.788252 0.271857 Na\n0.216372 0.186101 0.680155 Na\n0.587155 0.647178 0.254814 Na\n0.783628 0.813899 0.319845 Na\n0.912845 0.647178 0.754814 Na\n0.721046 0.146938 0.969658 Na\n0.421173 0.788252 0.771857 Na\n0.070108 0.164929 0.491229 Na\n0.283628 0.186101 0.180155 Na\n0.451860 0.693758 0.509790 Na\n0.719455 0.683815 0.532093 Na\n0.548140 0.306242 0.490210 Na\n0.780545 0.683815 0.032093 Na\n0.429892 0.164929 0.991229 Na\n0.929892 0.835071 0.508771 Na\n0.412845 0.352822 0.745186 Na\n0.278954 0.853062 0.030342 Na\n0.048140 0.693758 0.009790 Na\n0.778954 0.146938 0.469658 Na\n0.282717 0.677613 0.311439 Na\n0.221046 0.853062 0.530342 Na\n0.219455 0.316185 0.967907 Na\n0.782717 0.322387 0.188561 Na\n0.078854 0.027025 0.868940 V\n0.574480 0.473064 0.860846 V\n0.921146 0.972975 0.131060 V\n0.578854 0.972975 0.631060 V\n0.421146 0.027025 0.368940 V\n0.425520 0.526936 0.139154 V\n0.925520 0.473064 0.360846 V\n0.074480 0.526936 0.639154 V\n0.547117 0.062035 0.840061 S\n0.601451 0.908153 0.425399 S\n0.221098 0.054577 0.340914 S\n0.721098 0.945423 0.159086 S\n0.279027 0.561384 0.634594 S\n0.779027 0.438616 0.865406 S\n0.952883 0.062035 0.340061 S\n0.424432 0.427225 0.339101 S\n0.220973 0.561384 0.134594 S\n0.398549 0.091847 0.574601 S\n0.898549 0.908153 0.925399 S\n0.612580 0.460345 0.061403 S\n0.778902 0.945423 0.659086 S\n0.047117 0.937965 0.659939 S\n0.452883 0.937965 0.159939 S\n0.575568 0.572775 0.660899 S\n0.101451 0.091847 0.074601 S\n0.075568 0.427225 0.839101 S\n0.924432 0.572775 0.160899 S\n0.720973 0.438616 0.365406 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O\n0.010411 0.976526 0.396306 O\n0.972936 0.229160 0.344317 O\n0.177252 0.649232 0.415865 O\n0.450521 0.533136 0.266730 O\n0.833536 0.570908 0.156262 O\n0.037166 0.484770 0.917716 O\n0.429856 0.224347 0.620308 O\n0.822748 0.350768 0.584135 O\n0.356578 0.385268 0.953880 O\n0.472936 0.770840 0.155683 O\n0.184888 0.042661 0.097450 O\n0.042793 0.957717 0.085638 O\n0.030311 0.991278 0.749976 O\n0.312460 0.654926 0.564140 O\n0.510411 0.023474 0.103694 O\n0.396403 0.348538 0.129782 O\n0.049479 0.533136 0.766730 O\n0.166464 0.429092 0.843738 O\n0.607481 0.146777 0.604147 O\n0.275424 0.398621 0.611065 O\n0.107481 0.853223 0.895853 O\n0.892519 0.146777 0.104147 O\n0.542633 0.729377 0.679889 O\n0.312110 0.095142 0.322417 O\n0.815112 0.957339 0.902550 O\n0.549479 0.466864 0.733270 O\n0.775424 0.601379 0.888935 O\n0.792992 0.936644 0.565491 O\n0.812460 0.345074 0.935860 O\n0.224576 0.398621 0.111065 O\n0.292992 0.063356 0.934509 O\n0.896403 0.651462 0.370218 O\n0.067390 0.600914 0.516190 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O\n0.932610 0.399086 0.483810 O\n0.550492 0.466205 0.134238 O\n0.690786 0.380186 0.845588 O\n0.530311 0.008722 0.750024 O\n0.392519 0.853223 0.395853 O\n0.687890 0.904858 0.677583 O\n0.187890 0.095142 0.822417 O\n0.172397 0.583237 0.214142 O\n0.103597 0.348538 0.629782 O\n",
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"elements": [
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"V",
"S",
"O"
],
"chemical_system": "Na-O-S-V",
"density": 2.675615540974507,
"density_atomic": 0.07568348297326556,
"volume": 2219.770990974931,
"volume_molar": 7.95700795393793,
"formula_full": "Na32 V8 S24 O104",
"formula_reduced": "Na4VS3O13",
"formula_anonymous": "AB3C4D13",
"energy": -1095.51913121,
"energy_per_atom": -6.520947209583333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1010.47113121,
"band_gap": 2.6285,
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"total_magnetization": 8.3239369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.277000Z",
"spacegroup": 14
},
{
"id": "mp-680446",
"created_at": "2022-09-04T14:45:27.024221Z",
"structure_string": "Cu36 P48 Se48 Br36\n1.0\n6.507259 0.000000 0.000000\n0.000000 19.288221 0.000000\n0.000000 0.075720 34.061192\nCu P Se Br\n36 48 48 36\ndirect\n0.739011 0.124101 0.070205 Cu\n0.965068 0.123219 0.735392 Cu\n0.272827 0.675924 0.646196 Cu\n0.239011 0.875899 0.929795 Cu\n0.234877 0.696125 0.858403 Cu\n0.748981 0.828279 0.532202 Cu\n0.752334 0.801786 0.985753 Cu\n0.770169 0.625706 0.581957 Cu\n0.249753 0.697128 0.525311 Cu\n0.465068 0.876781 0.264608 Cu\n0.270169 0.374294 0.418043 Cu\n0.731135 0.824727 0.864363 Cu\n0.470244 0.677449 0.312594 Cu\n0.951661 0.304645 0.809127 Cu\n0.777171 0.798989 0.652345 Cu\n0.749753 0.302872 0.474689 Cu\n0.469529 0.200905 0.680436 Cu\n0.467329 0.372628 0.751219 Cu\n0.746114 0.625498 0.916533 Cu\n0.231135 0.175273 0.135637 Cu\n0.772827 0.324076 0.353804 Cu\n0.248981 0.171721 0.467798 Cu\n0.451661 0.695355 0.190873 Cu\n0.248940 0.678781 0.979706 Cu\n0.748940 0.321219 0.020294 Cu\n0.734877 0.303875 0.141597 Cu\n0.967329 0.627372 0.248781 Cu\n0.277171 0.201011 0.347655 Cu\n0.952221 0.830718 0.198119 Cu\n0.969529 0.799095 0.319564 Cu\n0.452221 0.169282 0.801881 Cu\n0.252334 0.198214 0.014247 Cu\n0.246114 0.374502 0.083467 Cu\n0.970244 0.322551 0.687406 Cu\n0.263623 0.876092 0.597928 Cu\n0.763623 0.123908 0.402072 Cu\n0.362686 0.985155 0.593813 P\n0.106852 0.559249 0.064218 P\n0.839742 0.015199 0.072677 P\n0.370360 0.483307 0.419707 P\n0.805384 0.878013 0.475032 P\n0.350014 0.483147 0.083506 P\n0.405206 0.621277 0.367692 P\n0.868763 0.876671 0.141430 P\n0.913285 0.860323 0.373133 P\n0.144732 0.544723 0.725953 P\n0.898693 0.011440 0.739395 P\n0.368392 0.642063 0.136423 P\n0.367519 0.622387 0.700480 P\n0.640234 0.939490 0.719928 P\n0.305862 0.642274 0.469904 P\n0.105403 0.068713 0.939016 P\n0.348597 0.622473 0.032784 P\n0.410597 0.485072 0.752817 P\n0.606852 0.440751 0.935782 P\n0.299990 0.641969 0.803103 P\n0.142108 0.554059 0.390005 P\n0.368763 0.123329 0.858570 P\n0.850014 0.516853 0.916494 P\n0.795418 0.874462 0.807484 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Br\n0.871200 0.875867 0.595414 Br\n0.882302 0.199095 0.347506 Br\n0.868452 0.676685 0.313911 Br\n0.864114 0.375978 0.749874 Br\n0.358590 0.296451 0.472900 Br\n0.342471 0.299812 0.139547 Br\n0.356542 0.321132 0.019612 Br\n0.842471 0.700188 0.860453 Br\n0.340429 0.294176 0.802870 Br\n0.852863 0.374385 0.083741 Br\n0.360427 0.122529 0.736376 Br\n",
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"updated_at": "2021-11-28T01:37:04.467000Z",
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{
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"nsites": 168,
"nelements": 4,
"elements": [
"Sb",
"H",
"C",
"F"
],
"chemical_system": "C-F-H-Sb",
"density": 2.3200728950664633,
"density_atomic": 0.07269375191057897,
"volume": 2311.065195900988,
"volume_molar": 8.284261854317098,
"formula_full": "Sb16 H80 C24 F48",
"formula_reduced": "Sb2H10(CF2)3",
"formula_anonymous": "A2B3C6D10",
"energy": -823.29043776,
"energy_per_atom": -4.90053832,
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"is_stable": null,
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"energy_uncorrected": -801.11443776,
"band_gap": 5.606400000000001,
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"is_magnetic": false,
"total_magnetization": 0.0039888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.723000Z",
"spacegroup": 14
},
{
"id": "mp-651406",
"created_at": "2022-09-04T14:46:53.609035Z",
"structure_string": "Mn8 In8 Fe8 C72 O72\n1.0\n12.461670 0.015440 -5.013496\n-2.021167 12.299280 -5.032689\n0.006315 -0.020589 17.920974\nMn In Fe C O\n8 8 8 72 72\ndirect\n0.839077 0.184521 0.062983 Mn\n0.879024 0.338876 0.562096 Mn\n0.122895 0.662641 0.437719 Mn\n0.224462 0.378409 0.062000 Mn\n0.316250 0.275072 0.436748 Mn\n0.161158 0.815367 0.937046 Mn\n0.773664 0.620676 0.936481 Mn\n0.682609 0.725669 0.562246 Mn\n0.265639 0.082927 0.438329 In\n0.738699 0.917928 0.564035 In\n0.824778 0.147296 0.562628 In\n0.353308 0.762394 0.937026 In\n0.646501 0.237336 0.062020 In\n0.416827 0.325719 0.062695 In\n0.583064 0.672710 0.938038 In\n0.174596 0.854685 0.437585 In\n0.398509 0.647438 0.797613 Fe\n0.149791 0.897860 0.296823 Fe\n0.289704 0.039248 0.578810 Fe\n0.462637 0.211278 0.921378 Fe\n0.601199 0.351568 0.202412 Fe\n0.711180 0.961623 0.422373 Fe\n0.538122 0.788842 0.077593 Fe\n0.852528 0.102802 0.703734 Fe\n0.895276 0.322687 0.151038 C\n0.716789 0.134122 0.680187 C\n0.787982 0.570474 0.023159 C\n0.526157 0.343351 0.945743 C\n0.744976 0.670889 0.848490 C\n0.078971 0.764770 0.220093 C\n0.692673 0.486737 0.850950 C\n0.265818 0.639841 0.719898 C\n0.177465 0.245487 0.349818 C\n0.734514 0.358345 0.278667 C\n0.929033 0.265321 0.475608 C\n0.288283 0.982103 0.654098 C\n0.650413 0.593660 0.560284 C\n0.632289 0.804782 0.647443 C\n0.421743 0.102120 0.943629 C\n0.262493 0.326051 0.523008 C\n0.091830 0.532878 0.439821 C\n0.013595 0.344590 0.647336 C\n0.601932 0.023972 0.445350 C\n0.070386 0.734563 0.522835 C\n0.157958 0.865497 0.852674 C\n0.285774 0.866499 0.321803 C\n0.546724 0.712582 0.475358 C\n0.102878 0.677878 0.847673 C\n0.545775 0.216200 0.179162 C\n0.262888 0.697070 0.523679 C\n0.578566 0.897774 0.054886 C\n0.739017 0.303919 0.476916 C\n0.368576 0.536082 0.822516 C\n0.212194 0.430967 0.977184 C\n0.921922 0.236462 0.779437 C\n0.819783 0.756008 0.651173 C\n0.520629 0.134753 0.846376 C\n0.453013 0.783087 0.820761 C\n0.714879 0.019102 0.347838 C\n0.253518 0.328640 0.150036 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C\n0.635088 0.828720 0.348294 C\n0.454905 0.577661 0.720646 C\n0.365549 0.172597 0.651521 C\n0.948755 0.870635 0.942432 O\n0.611826 0.972497 0.047382 O\n0.566904 0.427395 0.956209 O\n0.933170 0.408696 0.206766 O\n0.372530 0.843487 0.332924 O\n0.859425 0.849873 0.073801 O\n0.179813 0.632797 0.667083 O\n0.725892 0.960687 0.925095 O\n0.512200 0.130475 0.170135 O\n0.007006 0.427517 0.057363 O\n0.393560 0.144215 0.296311 O\n0.435838 0.574480 0.047802 O\n0.903081 0.652239 0.300347 O\n0.539307 0.301788 0.576084 O\n0.527424 0.063911 0.454910 O\n0.272611 0.301429 0.207559 O\n0.353732 0.595107 0.203180 O\n0.033408 0.678415 0.167812 O\n0.962107 0.223862 0.422151 O\n0.243397 0.216562 0.800853 O\n0.091484 0.228965 0.294456 O\n0.926411 0.890158 0.456502 O\n0.486003 0.869081 0.829869 O\n0.142688 0.148784 0.924893 O\n0.928092 0.552081 0.558073 O\n0.274402 0.038742 0.075448 O\n0.651335 0.281044 0.422432 O\n0.064608 0.592577 0.790977 O\n0.487554 0.533293 0.666966 O\n0.460439 0.701305 0.422268 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O\n0.868345 0.012725 0.833667 O\n0.218157 0.728438 0.077645 O\n0.558672 0.086248 0.797664 O\n0.346688 0.459460 0.832818 O\n0.659277 0.540463 0.170674 O\n0.509681 0.465409 0.331566 O\n0.135171 0.992890 0.170060 O\n0.040828 0.013850 0.669827 O\n0.445356 0.917743 0.202250 O\n",
"nsites": 168,
"nelements": 5,
"elements": [
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"In",
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],
"chemical_system": "C-Fe-In-Mn-O",
"density": 2.310769893636467,
"density_atomic": 0.06117570455022403,
"volume": 2746.188233305517,
"volume_molar": 9.844007199060442,
"formula_full": "Mn8 In8 Fe8 C72 O72",
"formula_reduced": "MnInFe(CO)9",
"formula_anonymous": "ABCD9E9",
"energy": -1299.22660883,
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"band_gap": 2.1518,
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"updated_at": "2021-11-28T01:37:40.135000Z",
"spacegroup": 2
}
]
}