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{
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"results": [
{
"id": "mp-1076159",
"created_at": "2022-09-04T14:43:12.148959Z",
"structure_string": "Sr28 Ca4 Fe16 Co16 O80\n1.0\n-0.029044 -0.007094 10.867659\n11.305967 0.005591 -0.030129\n-5.630787 16.034688 -5.428072\nSr Ca Fe Co O\n28 4 16 16 80\ndirect\n0.306165 0.063440 0.610381 Sr\n0.309261 0.565222 0.609826 Sr\n0.808664 0.064528 0.610134 Sr\n0.806294 0.563600 0.108433 Sr\n0.806863 0.563761 0.610552 Sr\n0.198107 0.434130 0.388499 Sr\n0.197474 0.437872 0.893351 Sr\n0.195380 0.935423 0.387444 Sr\n0.201084 0.936189 0.892946 Sr\n0.695973 0.434431 0.389410 Sr\n0.699574 0.438007 0.893813 Sr\n0.696800 0.935735 0.388479 Sr\n0.699822 0.938824 0.893130 Sr\n0.055647 0.295712 0.109845 Sr\n0.055415 0.294989 0.609996 Sr\n0.059514 0.797066 0.609732 Sr\n0.557067 0.295191 0.108836 Sr\n0.558932 0.298121 0.609632 Sr\n0.558449 0.796298 0.108896 Sr\n0.555776 0.795106 0.609736 Sr\n0.446937 0.202619 0.385894 Sr\n0.449418 0.206362 0.893659 Sr\n0.444129 0.701937 0.386881 Sr\n0.450240 0.707497 0.893035 Sr\n0.943379 0.199459 0.387028 Sr\n0.948461 0.205000 0.893500 Sr\n0.947747 0.704814 0.388080 Sr\n0.950311 0.703919 0.892802 Sr\n0.306759 0.066315 0.105123 Ca\n0.301721 0.565296 0.105752 Ca\n0.798865 0.069127 0.105468 Ca\n0.054984 0.784253 0.106272 Ca\n0.103671 0.085405 0.244519 Fe\n0.108531 0.091654 0.751525 Fe\n0.109737 0.592298 0.248659 Fe\n0.108618 0.591269 0.750131 Fe\n0.604029 0.088654 0.246073 Fe\n0.608382 0.090769 0.749693 Fe\n0.603892 0.590323 0.247613 Fe\n0.609458 0.592287 0.751670 Fe\n0.356574 0.407613 0.246907 Fe\n0.357689 0.409549 0.750579 Fe\n0.350644 0.906956 0.245290 Fe\n0.358904 0.909730 0.751244 Fe\n0.857979 0.406898 0.250378 Fe\n0.858620 0.409018 0.751411 Fe\n0.857618 0.911073 0.246366 Fe\n0.858671 0.908084 0.750696 Fe\n0.009279 0.005273 0.009918 Co\n0.004580 0.000020 0.499443 Co\n0.007279 0.501280 0.004025 Co\n0.004496 0.499178 0.498974 Co\n0.508739 0.003159 0.004384 Co\n0.504265 0.001214 0.500196 Co\n0.506107 0.502352 0.003253 Co\n0.504465 0.499870 0.498971 Co\n0.257681 0.252849 0.004324 Co\n0.254867 0.249335 0.500306 Co\n0.259071 0.752781 0.007658 Co\n0.254029 0.749439 0.498381 Co\n0.756044 0.251220 0.002613 Co\n0.753742 0.249427 0.499458 Co\n0.759068 0.753047 0.004583 Co\n0.754281 0.749541 0.499707 Co\n0.117703 0.114155 0.491950 O\n0.124177 0.113834 0.995974 O\n0.119009 0.614679 0.492642 O\n0.126043 0.622627 0.996076 O\n0.618305 0.115410 0.492546 O\n0.627680 0.123281 0.994222 O\n0.618049 0.614456 0.492227 O\n0.623739 0.623134 0.993034 O\n0.136914 0.380222 0.013275 O\n0.139185 0.367153 0.505612 O\n0.144310 0.871649 0.015321 O\n0.136057 0.873356 0.506533 O\n0.633665 0.377064 0.009269 O\n0.635912 0.373474 0.506905 O\n0.640956 0.883031 0.011900 O\n0.638729 0.868062 0.505682 O\n0.367648 0.129190 0.491804 O\n0.374777 0.121663 0.995429 O\n0.370599 0.623909 0.491122 O\n0.370361 0.629154 0.995798 O\n0.869856 0.123373 0.491310 O\n0.873840 0.120606 0.995189 O\n0.867813 0.629061 0.492043 O\n0.879304 0.624582 0.995837 O\n0.382625 0.389460 0.013312 O\n0.388500 0.386605 0.505210 O\n0.385947 0.886976 0.014275 O\n0.388203 0.886677 0.504912 O\n0.884127 0.380796 0.010339 O\n0.888060 0.385601 0.505453 O\n0.895446 0.887799 0.014124 O\n0.888916 0.886683 0.505662 O\n0.093053 0.094582 0.139117 O\n0.082723 0.094134 0.641817 O\n0.089409 0.602111 0.142556 O\n0.081781 0.592450 0.639820 O\n0.591997 0.094700 0.140619 O\n0.580579 0.092202 0.639037 O\n0.585146 0.596778 0.141219 O\n0.583179 0.594619 0.642072 O\n0.441218 0.406609 0.356405 O\n0.440048 0.405887 0.858576 O\n0.437003 0.908885 0.355818 O\n0.441729 0.905409 0.859145 O\n0.941831 0.405712 0.360369 O\n0.942759 0.405043 0.859121 O\n0.941182 0.906870 0.355312 O\n0.942981 0.902676 0.858157 O\n0.333889 0.285291 0.142735 O\n0.331740 0.297417 0.640310 O\n0.333746 0.784431 0.141609 O\n0.333671 0.797820 0.642522 O\n0.835672 0.288718 0.145259 O\n0.833075 0.296875 0.642525 O\n0.840154 0.794607 0.141284 O\n0.832432 0.797136 0.640375 O\n0.188942 0.196918 0.354207 O\n0.191356 0.203678 0.859799 O\n0.191141 0.704209 0.357460 O\n0.192052 0.703569 0.858207 O\n0.684960 0.201098 0.355078 O\n0.692632 0.203047 0.856813 O\n0.686889 0.702194 0.357317 O\n0.694056 0.704946 0.859545 O\n0.422053 0.060374 0.239749 O\n0.431573 0.065884 0.750942 O\n0.422667 0.562567 0.241187 O\n0.431621 0.565634 0.750853 O\n0.923173 0.066669 0.240898 O\n0.931280 0.064740 0.750955 O\n0.933379 0.560797 0.248620 O\n0.931572 0.564867 0.750538 O\n0.181547 0.436699 0.249174 O\n0.180543 0.435409 0.750245 O\n0.169915 0.925687 0.241276 O\n0.181548 0.935988 0.750853 O\n0.681398 0.437210 0.249854 O\n0.681481 0.436313 0.751057 O\n0.681368 0.935841 0.249149 O\n0.681180 0.935173 0.749936 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.82979721742758,
"density_atomic": 0.0730940416043717,
"volume": 1970.0648211438818,
"volume_molar": 8.238894207814361,
"formula_full": "Sr28 Ca4 Fe16 Co16 O80",
"formula_reduced": "Sr7CaFe4(CoO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1021.79198951,
"energy_per_atom": -7.095777704930556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -904.52798951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 134.7757515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.801000Z",
"spacegroup": 1
},
{
"id": "mp-1203710",
"created_at": "2022-09-04T14:45:20.961462Z",
"structure_string": "Ti16 Si8 H48 O72\n1.0\n11.142196 0.000000 0.000000\n0.000000 11.142196 0.000000\n0.000000 0.000000 12.104260\nTi Si H O\n16 8 48 72\ndirect\n0.848560 0.018162 0.850414 Ti\n0.348560 0.481838 0.850414 Ti\n0.651440 0.518162 0.850414 Ti\n0.151440 0.981838 0.850414 Ti\n0.518162 0.348560 0.649586 Ti\n0.018162 0.151440 0.649586 Ti\n0.981838 0.848560 0.649586 Ti\n0.481838 0.651440 0.649586 Ti\n0.518162 0.348560 0.350414 Ti\n0.018162 0.151440 0.350414 Ti\n0.981838 0.848560 0.350414 Ti\n0.481838 0.651440 0.350414 Ti\n0.848560 0.018162 0.149586 Ti\n0.348560 0.481838 0.149586 Ti\n0.651440 0.518162 0.149586 Ti\n0.151440 0.981838 0.149586 Ti\n0.777970 0.277970 0.750000 Si\n0.722030 0.777970 0.750000 Si\n0.277970 0.222030 0.750000 Si\n0.222030 0.722030 0.750000 Si\n0.777970 0.277970 0.250000 Si\n0.722030 0.777970 0.250000 Si\n0.277970 0.222030 0.250000 Si\n0.222030 0.722030 0.250000 Si\n0.524343 0.320818 0.884133 H\n0.024343 0.179182 0.884133 H\n0.975657 0.820818 0.884133 H\n0.931175 0.479613 0.842111 H\n0.568825 0.979613 0.842111 H\n0.475657 0.679182 0.884133 H\n0.431175 0.020387 0.842111 H\n0.068825 0.520387 0.842111 H\n0.520387 0.931175 0.657889 H\n0.979613 0.431175 0.657889 H\n0.020387 0.568825 0.657889 H\n0.479613 0.068825 0.657889 H\n0.820818 0.024343 0.615867 H\n0.320818 0.475657 0.615867 H\n0.679182 0.524343 0.615867 H\n0.179182 0.975657 0.615867 H\n0.717956 0.143125 0.500000 H\n0.644093 0.026109 0.500000 H\n0.144093 0.473891 0.500000 H\n0.217956 0.356875 0.500000 H\n0.782044 0.643125 0.500000 H\n0.855907 0.526109 0.500000 H\n0.355907 0.973891 0.500000 H\n0.282044 0.856875 0.500000 H\n0.820818 0.024343 0.384133 H\n0.320818 0.475657 0.384133 H\n0.679182 0.524343 0.384133 H\n0.179182 0.975657 0.384133 H\n0.520387 0.931175 0.342111 H\n0.979613 0.431175 0.342111 H\n0.020387 0.568825 0.342111 H\n0.479613 0.068825 0.342111 H\n0.931175 0.479613 0.157889 H\n0.568825 0.979613 0.157889 H\n0.524343 0.320818 0.115867 H\n0.431175 0.020387 0.157889 H\n0.068825 0.520387 0.157889 H\n0.024343 0.179182 0.115867 H\n0.975657 0.820818 0.115867 H\n0.475657 0.679182 0.115867 H\n0.526109 0.144093 0.000000 H\n0.643125 0.217956 0.000000 H\n0.026109 0.355907 0.000000 H\n0.143125 0.282044 0.000000 H\n0.856875 0.717956 0.000000 H\n0.973891 0.644093 0.000000 H\n0.356875 0.782044 0.000000 H\n0.473891 0.855907 0.000000 H\n0.500000 0.000000 0.888640 O\n0.000000 0.500000 0.888640 O\n0.515265 0.388196 0.829699 O\n0.770733 0.163471 0.835108 O\n0.771026 0.405316 0.818169 O\n0.270733 0.336529 0.835108 O\n0.729267 0.663471 0.835108 O\n0.015265 0.111804 0.829699 O\n0.728974 0.905316 0.818169 O\n0.984735 0.888196 0.829699 O\n0.229267 0.836529 0.835108 O\n0.271026 0.094684 0.818169 O\n0.484735 0.611804 0.829699 O\n0.228974 0.594684 0.818169 O\n0.905316 0.271026 0.681831 O\n0.594684 0.771026 0.681831 O\n0.663471 0.270733 0.664892 O\n0.888196 0.015265 0.670301 O\n0.405316 0.228974 0.681831 O\n0.388196 0.484735 0.670301 O\n0.611804 0.515265 0.670301 O\n0.094684 0.728974 0.681831 O\n0.111804 0.984735 0.670301 O\n0.163471 0.229267 0.664892 O\n0.836529 0.770733 0.664892 O\n0.336529 0.729267 0.664892 O\n0.500000 0.000000 0.611360 O\n0.000000 0.500000 0.611360 O\n0.507665 0.356035 0.500000 O\n0.728346 0.056027 0.500000 O\n0.007665 0.143965 0.500000 O\n0.992335 0.856035 0.500000 O\n0.771654 0.556027 0.500000 O\n0.271654 0.943973 0.500000 O\n0.228346 0.443973 0.500000 O\n0.492335 0.643965 0.500000 O\n0.500000 0.000000 0.388640 O\n0.000000 0.500000 0.388640 O\n0.663471 0.270733 0.335108 O\n0.163471 0.229267 0.335108 O\n0.836529 0.770733 0.335108 O\n0.888196 0.015265 0.329699 O\n0.905316 0.271026 0.318169 O\n0.388196 0.484735 0.329699 O\n0.611804 0.515265 0.329699 O\n0.594684 0.771026 0.318169 O\n0.111804 0.984735 0.329699 O\n0.336529 0.729267 0.335108 O\n0.405316 0.228974 0.318169 O\n0.094684 0.728974 0.318169 O\n0.771026 0.405316 0.181831 O\n0.515265 0.388196 0.170301 O\n0.728974 0.905316 0.181831 O\n0.770733 0.163471 0.164892 O\n0.015265 0.111804 0.170301 O\n0.271026 0.094684 0.181831 O\n0.984735 0.888196 0.170301 O\n0.270733 0.336529 0.164892 O\n0.729267 0.663471 0.164892 O\n0.228974 0.594684 0.181831 O\n0.229267 0.836529 0.164892 O\n0.484735 0.611804 0.170301 O\n0.500000 0.000000 0.111360 O\n0.000000 0.500000 0.111360 O\n0.556027 0.228346 0.000000 O\n0.443973 0.771654 0.000000 O\n0.056027 0.271654 0.000000 O\n0.856035 0.007665 0.000000 O\n0.356035 0.492335 0.000000 O\n0.643965 0.507665 0.000000 O\n0.143965 0.992335 0.000000 O\n0.943973 0.728346 0.000000 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "H-O-Si-Ti",
"density": 2.4209767365969386,
"density_atomic": 0.09582584570272216,
"volume": 1502.7261063442859,
"volume_molar": 6.284463983425013,
"formula_full": "Ti16 Si8 H48 O72",
"formula_reduced": "Ti2Si(H2O3)3",
"formula_anonymous": "AB2C6D9",
"energy": -1022.09631252,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -972.63231252,
"band_gap": 2.8953,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.887000Z",
"spacegroup": 135
},
{
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{
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F\n0.337923 0.682176 0.707073 F\n0.289121 0.236043 0.881407 F\n0.710879 0.263957 0.381407 F\n0.710879 0.763957 0.118593 F\n0.289121 0.736043 0.618593 F\n0.840200 0.186403 0.873679 F\n0.159800 0.313597 0.373679 F\n0.159800 0.813597 0.126321 F\n0.840200 0.686403 0.626321 F\n0.667445 0.102974 0.809429 F\n0.332555 0.397026 0.309429 F\n0.332555 0.897026 0.190571 F\n0.667445 0.602974 0.690571 F\n0.576016 0.116436 0.898857 F\n0.423984 0.383564 0.398857 F\n0.423984 0.883564 0.101143 F\n0.576016 0.616436 0.601143 F\n0.838721 0.986755 0.071298 F\n0.161279 0.513245 0.571298 F\n0.161279 0.013245 0.928702 F\n0.838721 0.486755 0.428702 F\n0.614665 0.094295 0.058315 F\n0.385335 0.405705 0.558315 F\n0.385335 0.905705 0.941685 F\n0.614665 0.594295 0.441685 F\n0.841652 0.103396 0.999035 F\n0.158348 0.396604 0.499035 F\n0.158348 0.896604 0.000965 F\n0.841652 0.603396 0.500965 F\n0.785545 0.077030 0.177226 F\n0.214455 0.422970 0.677226 F\n0.214455 0.922970 0.822774 F\n0.785545 0.577030 0.322774 F\n0.900924 0.244823 0.191712 F\n0.099076 0.255177 0.691712 F\n0.099076 0.755177 0.808288 F\n0.900924 0.744823 0.308288 F\n0.636858 0.220478 0.151651 F\n0.363142 0.279522 0.651651 F\n0.363142 0.779522 0.848349 F\n0.636858 0.720478 0.348349 F\n0.127317 0.071768 0.133658 F\n0.872683 0.428232 0.633658 F\n0.872683 0.928232 0.866342 F\n0.127317 0.571768 0.366342 F\n0.188808 0.248587 0.120920 F\n0.811192 0.251413 0.620920 F\n0.811192 0.751413 0.879080 F\n0.188808 0.748587 0.379080 F\n0.168813 0.138439 0.046480 F\n0.831187 0.361561 0.546480 F\n0.831187 0.861561 0.953520 F\n0.168813 0.638439 0.453520 F\n",
"nsites": 180,
"nelements": 5,
"elements": [
"Li",
"H",
"C",
"O",
"F"
],
"chemical_system": "C-F-H-Li-O",
"density": 1.809815303870349,
"density_atomic": 0.08544273552254793,
"volume": 2106.674123893176,
"volume_molar": 7.048160060852435,
"formula_full": "Li8 H40 C32 O28 F72",
"formula_reduced": "Li2H10C8O7F18",
"formula_anonymous": "A2B7C8D10E18",
"energy": -1022.5097746,
"energy_per_atom": -5.680609858888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -970.0097746,
"band_gap": 5.4884,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0155908,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.318000Z",
"spacegroup": 14
},
{
"id": "mp-707501",
"created_at": "2022-09-04T14:45:57.086670Z",
"structure_string": "Cd4 H96 C16 Br24 N48\n1.0\n19.701827 0.000000 0.000000\n0.000000 8.362060 0.000000\n0.000000 3.456936 14.774124\nCd H C Br N\n4 96 16 24 48\ndirect\n0.115311 0.945406 0.266079 Cd\n0.615311 0.554594 0.233921 Cd\n0.884689 0.054594 0.733921 Cd\n0.384689 0.445406 0.766079 Cd\n0.811494 0.834196 0.461841 H\n0.311494 0.665804 0.038159 H\n0.188506 0.165804 0.538159 H\n0.688506 0.334196 0.961841 H\n0.768520 0.753098 0.379517 H\n0.268520 0.746902 0.120483 H\n0.231480 0.246902 0.620483 H\n0.731480 0.253098 0.879517 H\n0.713861 0.945698 0.258236 H\n0.213861 0.554302 0.241764 H\n0.286139 0.054302 0.741764 H\n0.786139 0.445698 0.758236 H\n0.693736 0.136777 0.277275 H\n0.193736 0.363223 0.222725 H\n0.306264 0.863223 0.722725 H\n0.806264 0.636777 0.777275 H\n0.763180 0.244799 0.380639 H\n0.263180 0.255201 0.119361 H\n0.236820 0.755201 0.619361 H\n0.736820 0.744799 0.880639 H\n0.802379 0.099481 0.467427 H\n0.302379 0.400519 0.032573 H\n0.197621 0.900519 0.532573 H\n0.697621 0.599481 0.967427 H\n0.951824 0.659135 0.688537 H\n0.451824 0.840865 0.811463 H\n0.048176 0.340865 0.311463 H\n0.548176 0.159135 0.188537 H\n0.977014 0.456490 0.727170 H\n0.477014 0.043510 0.772830 H\n0.022986 0.543510 0.272830 H\n0.522986 0.956490 0.227170 H\n0.050373 0.339540 0.628555 H\n0.550373 0.160460 0.871445 H\n0.949627 0.660460 0.371445 H\n0.449627 0.839540 0.128555 H\n0.089344 0.478110 0.539045 H\n0.589344 0.021890 0.960955 H\n0.910656 0.521890 0.460955 H\n0.410656 0.978110 0.039045 H\n0.006143 0.832321 0.565616 H\n0.506143 0.667679 0.934384 H\n0.993857 0.167679 0.434384 H\n0.493857 0.332321 0.065616 H\n0.058922 0.741954 0.497021 H\n0.558922 0.758046 0.002979 H\n0.941078 0.258046 0.502979 H\n0.441078 0.241954 0.997021 H\n0.939454 0.092152 0.009682 H\n0.439454 0.407848 0.490318 H\n0.060546 0.907848 0.990318 H\n0.560546 0.592152 0.509682 H\n0.972124 0.973431 0.111775 H\n0.472124 0.526569 0.388225 H\n0.027876 0.026569 0.888225 H\n0.527876 0.473431 0.611775 H\n0.817182 0.787353 0.191675 H\n0.317182 0.712647 0.308325 H\n0.182818 0.212647 0.808325 H\n0.682818 0.287353 0.691675 H\n0.891237 0.871030 0.226485 H\n0.391237 0.628970 0.273515 H\n0.108763 0.128970 0.773515 H\n0.608763 0.371030 0.726485 H\n0.831473 0.012784 0.962366 H\n0.331473 0.487216 0.537634 H\n0.168527 0.987216 0.037634 H\n0.668527 0.512784 0.462366 H\n0.771718 0.940468 0.048631 H\n0.271718 0.559532 0.451369 H\n0.228282 0.059532 0.951369 H\n0.728282 0.440468 0.548631 H\n0.166748 0.411182 0.986557 H\n0.666748 0.088818 0.513443 H\n0.833252 0.588818 0.013443 H\n0.333252 0.911182 0.486557 H\n0.217408 0.504511 0.894313 H\n0.717408 0.995489 0.605687 H\n0.782592 0.495489 0.105687 H\n0.282592 0.004511 0.394313 H\n0.169522 0.699510 0.778409 H\n0.669522 0.800490 0.721591 H\n0.830478 0.300490 0.221591 H\n0.330478 0.199510 0.278409 H\n0.082371 0.732075 0.768676 H\n0.582371 0.767925 0.731324 H\n0.917629 0.267925 0.231324 H\n0.417629 0.232075 0.268676 H\n0.051992 0.434162 0.977537 H\n0.551992 0.065838 0.522463 H\n0.948008 0.565838 0.022463 H\n0.448008 0.934162 0.477537 H\n0.012666 0.593569 0.896452 H\n0.512666 0.906431 0.603548 H\n0.987334 0.406431 0.103548 H\n0.487334 0.093569 0.396452 H\n0.759953 0.003472 0.368159 C\n0.259953 0.496528 0.131841 C\n0.240047 0.996528 0.631841 C\n0.740047 0.503472 0.868159 C\n0.024779 0.585275 0.611896 C\n0.524779 0.914725 0.888104 C\n0.975221 0.414725 0.388104 C\n0.475221 0.085275 0.111896 C\n0.869597 0.951343 0.091877 C\n0.369597 0.548657 0.408123 C\n0.130403 0.048657 0.908123 C\n0.630403 0.451343 0.591877 C\n0.116034 0.566062 0.883888 C\n0.616034 0.933938 0.616112 C\n0.883966 0.433938 0.116112 C\n0.383966 0.066062 0.383888 C\n0.252119 0.963103 0.201151 Br\n0.752119 0.536897 0.298849 Br\n0.747881 0.036897 0.798849 Br\n0.247881 0.463103 0.701151 Br\n0.977641 0.949949 0.325126 Br\n0.477641 0.550051 0.174874 Br\n0.022359 0.050051 0.674874 Br\n0.522359 0.449949 0.825126 Br\n0.091061 0.244977 0.127554 Br\n0.591061 0.255023 0.372446 Br\n0.908939 0.755023 0.872446 Br\n0.408939 0.744977 0.627554 Br\n0.155789 0.662021 0.401817 Br\n0.655789 0.837979 0.098183 Br\n0.844211 0.337979 0.598183 Br\n0.344211 0.162021 0.901817 Br\n0.076455 0.757053 0.148646 Br\n0.576455 0.742947 0.351354 Br\n0.923545 0.242947 0.851354 Br\n0.423545 0.257053 0.648646 Br\n0.148019 0.142376 0.385713 Br\n0.648019 0.357624 0.114287 Br\n0.851981 0.857624 0.614287 Br\n0.351981 0.642376 0.885713 Br\n0.784166 0.852866 0.402903 N\n0.284166 0.647134 0.097097 N\n0.215834 0.147134 0.597097 N\n0.715834 0.352866 0.902903 N\n0.725268 0.037089 0.290049 N\n0.225268 0.462911 0.209951 N\n0.274732 0.962911 0.709951 N\n0.774732 0.537089 0.790049 N\n0.772683 0.124124 0.410998 N\n0.272683 0.375876 0.089002 N\n0.227317 0.875876 0.589002 N\n0.727317 0.624124 0.910998 N\n0.986789 0.569776 0.686817 N\n0.486789 0.930224 0.813183 N\n0.013211 0.430224 0.313183 N\n0.513211 0.069776 0.186817 N\n0.061500 0.458637 0.597228 N\n0.561500 0.041363 0.902772 N\n0.938500 0.541363 0.402772 N\n0.438500 0.958637 0.097228 N\n0.028780 0.730563 0.552821 N\n0.528780 0.769437 0.947179 N\n0.971220 0.269437 0.447179 N\n0.471220 0.230563 0.052821 N\n0.931361 0.015779 0.071614 N\n0.431361 0.484221 0.428386 N\n0.068639 0.984221 0.928386 N\n0.568639 0.515779 0.571614 N\n0.857051 0.866319 0.176418 N\n0.357051 0.633681 0.323582 N\n0.142949 0.133681 0.823582 N\n0.642949 0.366319 0.676418 N\n0.820343 0.974989 0.029516 N\n0.320343 0.525011 0.470484 N\n0.179657 0.025011 0.970484 N\n0.679657 0.474989 0.529516 N\n0.171325 0.491884 0.925405 N\n0.671325 0.008116 0.574595 N\n0.828675 0.508116 0.074595 N\n0.328675 0.991884 0.425405 N\n0.122625 0.676606 0.805326 N\n0.622625 0.823394 0.694674 N\n0.877375 0.323394 0.194674 N\n0.377375 0.176606 0.305326 N\n0.055337 0.529432 0.922079 N\n0.555337 0.970568 0.577921 N\n0.944663 0.470568 0.077921 N\n0.444663 0.029432 0.422079 N\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Cd",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-H-N",
"density": 2.270850474333187,
"density_atomic": 0.07723894423461468,
"volume": 2434.005304745578,
"volume_molar": 7.796767316896046,
"formula_full": "Cd4 H96 C16 Br24 N48",
"formula_reduced": "CdH24C4(BrN2)6",
"formula_anonymous": "AB4C6D12E24",
"energy": -1023.49105344,
"energy_per_atom": -5.444101348085106,
"energy_above_hull": null,
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"energy_uncorrected": -993.34705344,
"band_gap": 3.4789,
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"updated_at": "2021-11-28T01:37:11.893000Z",
"spacegroup": 14
},
{
"id": "mp-850535",
"created_at": "2022-09-04T14:45:30.612062Z",
"structure_string": "K8 Mn12 H40 S16 O84\n1.0\n10.034777 0.000000 0.012167\n0.000000 9.940899 0.000000\n-4.632137 0.000000 18.843330\nK Mn H S O\n8 12 40 16 84\ndirect\n0.290117 0.989940 0.760612 K\n0.137104 0.149177 0.380699 K\n0.362896 0.649177 0.619301 K\n0.209883 0.489940 0.239388 K\n0.790117 0.510060 0.760612 K\n0.637104 0.350823 0.380699 K\n0.862896 0.850823 0.619301 K\n0.709883 0.010060 0.239388 K\n0.195591 0.343659 0.820171 Mn\n0.058786 0.785776 0.442995 Mn\n0.033208 0.132750 0.161950 Mn\n0.466792 0.632750 0.838050 Mn\n0.441214 0.285776 0.557005 Mn\n0.304409 0.843659 0.179829 Mn\n0.695591 0.156341 0.820171 Mn\n0.558786 0.714224 0.442995 Mn\n0.533208 0.367250 0.161950 Mn\n0.966792 0.867250 0.838050 Mn\n0.941214 0.214224 0.557005 Mn\n0.804409 0.656341 0.179829 Mn\n0.078983 0.464727 0.919496 H\n0.055042 0.425636 0.645987 H\n0.048009 0.673495 0.582515 H\n0.084056 0.364260 0.478107 H\n0.180298 0.353839 0.626432 H\n0.304899 0.516495 0.929553 H\n0.021119 0.652176 0.114014 H\n0.395384 0.825048 0.911200 H\n0.430659 0.422902 0.918710 H\n0.022532 0.239510 0.026082 H\n0.477468 0.739510 0.973918 H\n0.069341 0.922902 0.081290 H\n0.104616 0.325048 0.088800 H\n0.478881 0.152176 0.885986 H\n0.578983 0.035273 0.919496 H\n0.195101 0.016495 0.070447 H\n0.319702 0.853839 0.373568 H\n0.415944 0.864260 0.521893 H\n0.555042 0.074364 0.645987 H\n0.451991 0.173495 0.417485 H\n0.548009 0.826505 0.582515 H\n0.444958 0.925636 0.354013 H\n0.584056 0.135740 0.478107 H\n0.680298 0.146161 0.626432 H\n0.804899 0.983505 0.929553 H\n0.421017 0.964727 0.080504 H\n0.521119 0.847824 0.114014 H\n0.895384 0.674952 0.911200 H\n0.930659 0.077098 0.918710 H\n0.522532 0.260490 0.026082 H\n0.977468 0.760490 0.973918 H\n0.569341 0.577098 0.081290 H\n0.604616 0.174952 0.088800 H\n0.978881 0.347824 0.885986 H\n0.695101 0.483505 0.070447 H\n0.819702 0.646161 0.373568 H\n0.915944 0.635740 0.521893 H\n0.951991 0.326505 0.417485 H\n0.944958 0.574364 0.354013 H\n0.921017 0.535273 0.080504 H\n0.198837 0.086143 0.937019 S\n0.131082 0.658613 0.748973 S\n0.055417 0.858341 0.268866 S\n0.222344 0.023901 0.565554 S\n0.277656 0.523901 0.434446 S\n0.444583 0.358341 0.731134 S\n0.368918 0.158613 0.251027 S\n0.698837 0.413857 0.937019 S\n0.301163 0.586143 0.062981 S\n0.631082 0.841387 0.748973 S\n0.555417 0.641659 0.268866 S\n0.722344 0.476099 0.565554 S\n0.777656 0.976099 0.434446 S\n0.944583 0.141659 0.731134 S\n0.868918 0.341387 0.251027 S\n0.801163 0.913857 0.062981 S\n0.038201 0.418530 0.874376 O\n0.072026 0.153186 0.949120 O\n0.003799 0.704846 0.769544 O\n0.084794 0.199369 0.743982 O\n0.211449 0.546019 0.994063 O\n0.158996 0.964174 0.890975 O\n0.130194 0.507953 0.745764 O\n0.006562 0.301651 0.465016 O\n0.082640 0.376064 0.607771 O\n0.086675 0.046542 0.583537 O\n0.134223 0.713351 0.678184 O\n0.272539 0.181526 0.899076 O\n0.252361 0.708071 0.803522 O\n0.045457 0.005132 0.252366 O\n0.349955 0.479367 0.892849 O\n0.127812 0.844119 0.345382 O\n0.207551 0.918869 0.508127 O\n0.020274 0.273095 0.073767 O\n0.174454 0.477926 0.371890 O\n0.367037 0.286212 0.776269 O\n0.264774 0.151633 0.535907 O\n0.235226 0.651633 0.464093 O\n0.132963 0.786212 0.223731 O\n0.325546 0.977926 0.628110 O\n0.479726 0.773096 0.926233 O\n0.292449 0.418869 0.491873 O\n0.372188 0.344119 0.654618 O\n0.150044 0.979367 0.107151 O\n0.454543 0.505132 0.747634 O\n0.538201 0.081470 0.874376 O\n0.572026 0.346814 0.949120 O\n0.503799 0.795154 0.769544 O\n0.247639 0.208071 0.196478 O\n0.227461 0.681526 0.100924 O\n0.365777 0.213351 0.321816 O\n0.413325 0.546542 0.416463 O\n0.417360 0.876064 0.392229 O\n0.584794 0.300631 0.743982 O\n0.711449 0.953981 0.994063 O\n0.658996 0.535826 0.890975 O\n0.493438 0.801651 0.534984 O\n0.369806 0.007953 0.254236 O\n0.630194 0.992047 0.745764 O\n0.506562 0.198349 0.465016 O\n0.341004 0.464174 0.109025 O\n0.288551 0.046019 0.005937 O\n0.415206 0.699369 0.256018 O\n0.582640 0.123936 0.607771 O\n0.586675 0.453458 0.583537 O\n0.634223 0.786649 0.678184 O\n0.772539 0.318474 0.899076 O\n0.752361 0.791929 0.803522 O\n0.496201 0.204846 0.230456 O\n0.427974 0.653186 0.050880 O\n0.461799 0.918530 0.125624 O\n0.545457 0.494868 0.252366 O\n0.849955 0.020633 0.892849 O\n0.627812 0.655881 0.345382 O\n0.707551 0.581131 0.508127 O\n0.520274 0.226904 0.073767 O\n0.674454 0.022074 0.371890 O\n0.867037 0.213788 0.776269 O\n0.764774 0.348367 0.535907 O\n0.735226 0.848367 0.464093 O\n0.632963 0.713788 0.223731 O\n0.825546 0.522074 0.628110 O\n0.979726 0.726904 0.926233 O\n0.792449 0.081131 0.491873 O\n0.872188 0.155881 0.654618 O\n0.650045 0.520633 0.107151 O\n0.954543 0.994868 0.747634 O\n0.747639 0.291929 0.196478 O\n0.727461 0.818474 0.100924 O\n0.865777 0.286649 0.321816 O\n0.913325 0.953458 0.416463 O\n0.917360 0.623936 0.392229 O\n0.993438 0.698349 0.534984 O\n0.869806 0.492047 0.254236 O\n0.841004 0.035826 0.109025 O\n0.788551 0.453981 0.005937 O\n0.915206 0.800631 0.256018 O\n0.996201 0.295154 0.230456 O\n0.927974 0.846814 0.050880 O\n0.961799 0.581470 0.125624 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
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"Mn",
"H",
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"chemical_system": "H-K-Mn-O-S",
"density": 2.5340324882819414,
"density_atomic": 0.08509411313668697,
"volume": 1880.2710798923476,
"volume_molar": 7.077035693793078,
"formula_full": "K8 Mn12 H40 S16 O84",
"formula_reduced": "K2Mn3H10S4O21",
"formula_anonymous": "A2B3C4D10E21",
"energy": -1023.49325121,
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"updated_at": "2021-11-28T01:36:58.333000Z",
"spacegroup": 14
},
{
"id": "mp-849788",
"created_at": "2022-09-04T14:44:27.829961Z",
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"elements": [
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"H",
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],
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"density": 2.1294912996889988,
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"formula_full": "Ni8 P8 H96 O72",
"formula_reduced": "NiP(H4O3)3",
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"updated_at": "2021-11-28T01:36:38.940000Z",
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},
{
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"structure_string": "Zr8 H88 C32 N8 O8 F40\n1.0\n9.866834 0.000000 0.000000\n0.000000 10.160485 0.000000\n0.000000 0.000000 19.319171\nZr H C N O F\n8 88 32 8 8 40\ndirect\n0.091203 0.531516 0.419573 Zr\n0.591203 0.468484 0.080427 Zr\n0.908797 0.968484 0.919573 Zr\n0.408797 0.031516 0.580427 Zr\n0.908797 0.468484 0.580427 Zr\n0.408797 0.531516 0.919573 Zr\n0.091203 0.031516 0.080427 Zr\n0.591203 0.968484 0.419573 Zr\n0.143829 0.011480 0.444452 H\n0.643829 0.988520 0.055548 H\n0.856171 0.488520 0.944452 H\n0.356171 0.511480 0.555548 H\n0.856171 0.988520 0.555548 H\n0.356171 0.011480 0.944452 H\n0.143829 0.511480 0.055548 H\n0.643829 0.488520 0.444452 H\n0.967986 0.971659 0.425159 H\n0.467986 0.028341 0.074841 H\n0.032014 0.528341 0.925159 H\n0.532014 0.471659 0.574841 H\n0.032014 0.028341 0.574841 H\n0.532014 0.971659 0.925159 H\n0.967986 0.471659 0.074841 H\n0.467986 0.528341 0.425159 H\n0.019158 0.140530 0.435005 H\n0.519158 0.859470 0.064995 H\n0.980842 0.359470 0.935005 H\n0.480842 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H\n0.879423 0.537128 0.198643 H\n0.379423 0.462872 0.301357 H\n0.050620 0.042572 0.418022 C\n0.550620 0.957428 0.081978 C\n0.949380 0.457428 0.918022 C\n0.449380 0.542572 0.581978 C\n0.949380 0.957428 0.581978 C\n0.449380 0.042572 0.918022 C\n0.050620 0.542572 0.081978 C\n0.550620 0.457428 0.418022 C\n0.205110 0.135717 0.329637 C\n0.705110 0.864283 0.170363 C\n0.794890 0.364283 0.829637 C\n0.294890 0.635717 0.670363 C\n0.794890 0.864283 0.670363 C\n0.294890 0.135717 0.829637 C\n0.205110 0.635717 0.170363 C\n0.705110 0.364283 0.329637 C\n0.115007 0.910787 0.315763 C\n0.615007 0.089213 0.184237 C\n0.884993 0.589213 0.815763 C\n0.384993 0.410787 0.684237 C\n0.884993 0.089213 0.684237 C\n0.384993 0.910787 0.815763 C\n0.115007 0.410787 0.184237 C\n0.615007 0.589213 0.315763 C\n0.966202 0.102273 0.307547 C\n0.466202 0.897727 0.192453 C\n0.033798 0.397727 0.807547 C\n0.533798 0.602273 0.692453 C\n0.033798 0.897727 0.692453 C\n0.533798 0.102273 0.807547 C\n0.966202 0.602273 0.192453 C\n0.466202 0.397727 0.307547 C\n0.084377 0.048028 0.341208 N\n0.584377 0.951972 0.158792 N\n0.915623 0.451972 0.841208 N\n0.415623 0.548028 0.658792 N\n0.915623 0.951972 0.658792 N\n0.415623 0.048028 0.841208 N\n0.084377 0.548028 0.158792 N\n0.584377 0.451972 0.341208 N\n0.240917 0.689408 0.450144 O\n0.740917 0.310592 0.049856 O\n0.759083 0.810592 0.950144 O\n0.259083 0.189408 0.549856 O\n0.759083 0.310592 0.549856 O\n0.259083 0.689408 0.950144 O\n0.240917 0.189408 0.049856 O\n0.740917 0.810592 0.450144 O\n0.937865 0.412223 0.471328 F\n0.437865 0.587777 0.028672 F\n0.062135 0.087777 0.971328 F\n0.562135 0.912223 0.528672 F\n0.062135 0.587777 0.528672 F\n0.562135 0.412223 0.971328 F\n0.937865 0.912223 0.028672 F\n0.437865 0.087777 0.471328 F\n0.222062 0.594514 0.340697 F\n0.722062 0.405486 0.159303 F\n0.777938 0.905486 0.840697 F\n0.277938 0.094514 0.659303 F\n0.777938 0.405486 0.659303 F\n0.277938 0.594514 0.840697 F\n0.222062 0.094514 0.159303 F\n0.722062 0.905486 0.340697 F\n0.960557 0.672359 0.391716 F\n0.460557 0.327641 0.108284 F\n0.039443 0.827641 0.891716 F\n0.539443 0.172359 0.608284 F\n0.039443 0.327641 0.608284 F\n0.539443 0.672359 0.891716 F\n0.960557 0.172359 0.108284 F\n0.460557 0.827641 0.391716 F\n0.247613 0.421890 0.455357 F\n0.747613 0.578110 0.044643 F\n0.752387 0.078110 0.955357 F\n0.252387 0.921890 0.544643 F\n0.752387 0.578110 0.544643 F\n0.252387 0.421890 0.955357 F\n0.247613 0.921890 0.044643 F\n0.747613 0.078110 0.455357 F\n0.034515 0.402459 0.344242 F\n0.534515 0.597541 0.155758 F\n0.965485 0.097541 0.844242 F\n0.465485 0.902459 0.655758 F\n0.965485 0.597541 0.655758 F\n0.465485 0.402459 0.844242 F\n0.034515 0.902459 0.155758 F\n0.534515 0.097541 0.344242 F\n",
"nsites": 184,
"nelements": 6,
"elements": [
"Zr",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Zr",
"density": 1.8886304012548025,
"density_atomic": 0.09500294664364399,
"volume": 1936.7820315109163,
"volume_molar": 6.338898921302986,
"formula_full": "Zr8 H88 C32 N8 O8 F40",
"formula_reduced": "ZrH11C4NOF5",
"formula_anonymous": "ABCD4E5F11",
"energy": -1024.44440468,
"energy_per_atom": -5.567632634130434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.58040468,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.6589806,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.595000Z",
"spacegroup": 61
}
]
}