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{
"id": "mp-1211452",
"created_at": "2022-09-04T14:39:40.856201Z",
"structure_string": "La8 S8 Br8\n1.0\n7.025456 0.000000 0.000000\n0.000000 7.219371 0.000000\n0.000000 0.000000 14.104822\nLa S Br\n8 8 8\ndirect\n0.258628 0.967446 0.907631 La\n0.741372 0.032554 0.092369 La\n0.241372 0.467446 0.092369 La\n0.741372 0.532554 0.407631 La\n0.758628 0.532554 0.907631 La\n0.258628 0.467446 0.592369 La\n0.758628 0.032554 0.592369 La\n0.241372 0.967446 0.407631 La\n0.999000 0.742374 0.523661 S\n0.001000 0.257626 0.476339 S\n0.501000 0.242374 0.476339 S\n0.001000 0.757626 0.023661 S\n0.499000 0.757626 0.523661 S\n0.999000 0.242374 0.976339 S\n0.499000 0.257626 0.976339 S\n0.501000 0.742374 0.023661 S\n0.178713 0.599847 0.797797 Br\n0.821287 0.400153 0.202203 Br\n0.321287 0.099847 0.202203 Br\n0.821287 0.900153 0.297797 Br\n0.678713 0.900153 0.797797 Br\n0.178713 0.099847 0.702203 Br\n0.678713 0.400153 0.702203 Br\n0.321287 0.599847 0.297797 Br\n",
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},
{
"id": "mp-1213358",
"created_at": "2022-09-04T14:39:40.866728Z",
"structure_string": "Er6 Ni20 P13\n1.0\n6.318347 -10.943698 0.000000\n6.318347 10.943698 0.000000\n0.000000 0.000000 3.728705\nEr Ni P\n6 20 13\ndirect\n0.528489 0.809368 0.000000 Er\n0.280879 0.471511 0.000000 Er\n0.190632 0.719121 0.000000 Er\n0.811040 0.281964 0.500000 Er\n0.470924 0.188960 0.500000 Er\n0.718036 0.529076 0.500000 Er\n0.803936 0.907340 0.000000 Ni\n0.103404 0.196064 0.000000 Ni\n0.092660 0.896596 0.000000 Ni\n0.333333 0.666667 0.500000 Ni\n0.922944 0.081967 0.500000 Ni\n0.159023 0.077056 0.500000 Ni\n0.918033 0.840977 0.500000 Ni\n0.666667 0.333333 0.000000 Ni\n0.561720 0.581885 0.000000 Ni\n0.020164 0.438280 0.000000 Ni\n0.418115 0.979836 0.000000 Ni\n0.680298 0.750372 0.500000 Ni\n0.070074 0.319702 0.500000 Ni\n0.249628 0.929926 0.500000 Ni\n0.980004 0.566259 0.500000 Ni\n0.586255 0.019996 0.500000 Ni\n0.433741 0.413745 0.500000 Ni\n0.756776 0.077790 0.000000 Ni\n0.321014 0.243224 0.000000 Ni\n0.922210 0.678986 0.000000 Ni\n0.474312 0.612403 0.500000 P\n0.138091 0.525688 0.500000 P\n0.387597 0.861909 0.500000 P\n0.717887 0.949570 0.500000 P\n0.231683 0.282113 0.500000 P\n0.050430 0.768317 0.500000 P\n0.861447 0.476401 0.000000 P\n0.614954 0.138553 0.000000 P\n0.523599 0.385046 0.000000 P\n0.950133 0.234305 0.000000 P\n0.284172 0.049867 0.000000 P\n0.765695 0.715828 0.000000 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 39,
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"elements": [
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],
"chemical_system": "Er-Ni-P",
"density": 8.30858042679625,
"density_atomic": 0.07563259699059702,
"volume": 515.6506790960603,
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"formula_full": "Er6 Ni20 P13",
"formula_reduced": "Er6Ni20P13",
"formula_anonymous": "A6B13C20",
"energy": -249.15567987000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.257000Z",
"spacegroup": 174
},
{
"id": "mp-1105738",
"created_at": "2022-09-04T14:39:40.903782Z",
"structure_string": "Zr10 Sb6 C2\n1.0\n4.223273 -7.314924 0.000000\n4.223273 7.314924 0.000000\n0.000000 0.000000 5.890364\nZr Sb C\n10 6 2\ndirect\n0.666667 0.333333 0.500000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.780201 0.780201 0.250000 Zr\n0.219799 0.000000 0.250000 Zr\n0.000000 0.219799 0.250000 Zr\n0.219799 0.219799 0.750000 Zr\n0.780201 0.000000 0.750000 Zr\n0.000000 0.780201 0.750000 Zr\n0.404935 0.404935 0.250000 Sb\n0.595065 0.000000 0.250000 Sb\n0.000000 0.595065 0.250000 Sb\n0.595065 0.595065 0.750000 Sb\n0.404935 0.000000 0.750000 Sb\n0.000000 0.404935 0.750000 Sb\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 18,
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"elements": [
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"C"
],
"chemical_system": "C-Sb-Zr",
"density": 7.605137352595021,
"density_atomic": 0.049458552532454125,
"volume": 363.9410997357557,
"volume_molar": 12.176136283099552,
"formula_full": "Zr10 Sb6 C2",
"formula_reduced": "Zr5Sb3C",
"formula_anonymous": "AB3C5",
"energy": -143.63249215,
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"updated_at": "2021-11-28T01:34:27.506000Z",
"spacegroup": 193
},
{
"id": "mp-532608",
"created_at": "2022-09-04T14:39:40.914042Z",
"structure_string": "Na5 Nd11 Ti10 Mn6 O48\n1.0\n5.518183 0.126287 -0.011512\n0.126924 5.634367 -0.023315\n-0.064503 -0.117727 30.836835\nNa Nd Ti Mn O\n5 11 10 6 48\ndirect\n0.491029 0.496974 0.937543 Na\n0.993594 0.028775 0.188081 Na\n0.992484 0.026516 0.437657 Na\n0.991514 0.028566 0.687390 Na\n0.997016 0.992394 0.937807 Na\n0.013862 0.957095 0.062916 Nd\n0.018081 0.950136 0.312082 Nd\n0.017973 0.949769 0.562101 Nd\n0.010873 0.950427 0.811802 Nd\n0.492240 0.454882 0.062918 Nd\n0.493836 0.452689 0.312749 Nd\n0.493401 0.449834 0.812302 Nd\n0.493852 0.452355 0.562804 Nd\n0.507214 0.551258 0.438101 Nd\n0.506521 0.554561 0.188192 Nd\n0.505637 0.551914 0.687921 Nd\n0.506325 0.006348 0.128183 Ti\n0.503048 0.975714 0.998371 Ti\n0.505129 0.002669 0.628140 Ti\n0.505410 0.002492 0.378252 Ti\n0.499905 0.975737 0.877910 Ti\n0.984288 0.475660 0.996658 Ti\n0.999972 0.491381 0.247433 Ti\n0.998948 0.492449 0.747411 Ti\n0.981992 0.475005 0.877571 Ti\n0.000474 0.490291 0.497404 Ti\n0.506603 0.003179 0.249666 Mn\n0.503325 0.001880 0.749286 Mn\n0.506519 0.001738 0.499638 Mn\n0.998482 0.497816 0.125432 Mn\n0.998229 0.492994 0.375276 Mn\n0.997808 0.493162 0.625260 Mn\n0.081720 0.478312 0.187369 O\n0.082326 0.475178 0.437328 O\n0.081136 0.476248 0.687120 O\n0.066577 0.486204 0.937538 O\n0.217501 0.213758 0.512661 O\n0.215399 0.214892 0.762476 O\n0.225143 0.229539 0.012903 O\n0.216764 0.214568 0.262637 O\n0.212160 0.223396 0.111618 O\n0.212565 0.217928 0.361233 O\n0.212277 0.217634 0.611197 O\n0.225705 0.227590 0.861920 O\n0.292246 0.734820 0.012104 O\n0.272482 0.696715 0.261216 O\n0.301723 0.736795 0.112979 O\n0.299933 0.732622 0.362679 O\n0.291681 0.733159 0.862599 O\n0.272450 0.695985 0.511193 O\n0.272967 0.696169 0.761063 O\n0.299635 0.732570 0.612640 O\n0.423128 0.979913 0.437769 O\n0.424436 0.982953 0.187919 O\n0.421829 0.980317 0.687636 O\n0.436027 0.993586 0.937447 O\n0.584960 0.026883 0.062465 O\n0.590022 0.022012 0.311684 O\n0.584011 0.019668 0.811274 O\n0.590020 0.021577 0.561695 O\n0.710917 0.320302 0.241797 O\n0.675626 0.297422 0.133555 O\n0.711245 0.319022 0.491906 O\n0.708596 0.321099 0.742059 O\n0.676498 0.290183 0.383905 O\n0.721116 0.292984 0.993969 O\n0.675888 0.290472 0.633946 O\n0.719995 0.290375 0.880628 O\n0.784045 0.788731 0.135158 O\n0.785567 0.786687 0.240067 O\n0.780838 0.781944 0.385291 O\n0.780100 0.782471 0.635245 O\n0.791999 0.791819 0.880799 O\n0.786420 0.789155 0.739963 O\n0.785538 0.785733 0.490025 O\n0.792536 0.790687 0.994200 O\n0.925212 0.528604 0.063188 O\n0.920107 0.521819 0.313421 O\n0.925284 0.521420 0.812822 O\n0.920071 0.521428 0.563435 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 5.680201105962301,
"density_atomic": 0.08348558779498665,
"volume": 958.2492273571085,
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"formula_full": "Na5 Nd11 Ti10 Mn6 O48",
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"energy": -689.5992519900001,
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"spacegroup": 1
},
{
"id": "mp-760093",
"created_at": "2022-09-04T14:39:40.862435Z",
"structure_string": "Li2 Ti16 O32\n1.0\n5.014997 -5.963069 0.000000\n5.014997 5.963069 0.000000\n0.000000 0.000000 9.620839\nLi Ti O\n2 16 32\ndirect\n0.158388 0.158388 0.543617 Li\n0.841612 0.841612 0.043617 Li\n0.271879 0.524938 0.634713 Ti\n0.016500 0.765492 0.643679 Ti\n0.367833 0.367833 0.355839 Ti\n0.101516 0.603495 0.363654 Ti\n0.147786 0.147786 0.864325 Ti\n0.396505 0.898484 0.863654 Ti\n0.898484 0.396505 0.863654 Ti\n0.632167 0.632167 0.855839 Ti\n0.234508 0.983500 0.143679 Ti\n0.728121 0.475062 0.134713 Ti\n0.475062 0.728121 0.134713 Ti\n0.983500 0.234508 0.143679 Ti\n0.765492 0.016500 0.643679 Ti\n0.524938 0.271879 0.634713 Ti\n0.852214 0.852214 0.364325 Ti\n0.603495 0.101516 0.363654 Ti\n0.411586 0.664415 0.774147 O\n0.278578 0.779211 0.035034 O\n0.220789 0.721422 0.535034 O\n0.335585 0.588414 0.274147 O\n0.281756 0.281756 0.716596 O\n0.040823 0.539813 0.727849 O\n0.787570 0.787570 0.728317 O\n0.900570 0.651713 0.465320 O\n0.396656 0.153833 0.464713 O\n0.153833 0.396656 0.464713 O\n0.099430 0.348287 0.965320 O\n0.846167 0.603344 0.964713 O\n0.348287 0.099430 0.965320 O\n0.212430 0.212430 0.228317 O\n0.959177 0.460187 0.227849 O\n0.718244 0.718244 0.216596 O\n0.166015 0.916052 0.771585 O\n0.664415 0.411586 0.774147 O\n0.916052 0.166015 0.771585 O\n0.779211 0.278578 0.035034 O\n0.523531 0.523531 0.035141 O\n0.026820 0.026820 0.036370 O\n0.721422 0.220789 0.535034 O\n0.476469 0.476469 0.535141 O\n0.973180 0.973180 0.536370 O\n0.833985 0.083948 0.271585 O\n0.588414 0.335585 0.274147 O\n0.083948 0.833985 0.271585 O\n0.539813 0.040823 0.727849 O\n0.651713 0.900570 0.465320 O\n0.603344 0.846167 0.964713 O\n0.460187 0.959177 0.227849 O\n",
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{
"id": "mp-1232374",
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"structure_string": "La8 Si8 P24\n1.0\n5.785092 0.000000 0.000000\n0.000000 5.976803 0.000000\n0.000000 0.000000 25.585780\nLa Si P\n8 8 24\ndirect\n0.748757 0.981630 0.090382 La\n0.248757 0.018370 0.909618 La\n0.248757 0.518370 0.590382 La\n0.748757 0.481630 0.409618 La\n0.248273 0.480415 0.098800 La\n0.748273 0.519585 0.901200 La\n0.748273 0.019585 0.598800 La\n0.248273 0.980415 0.401200 La\n0.329790 0.065114 0.205971 Si\n0.829790 0.934886 0.794029 Si\n0.829790 0.434886 0.705971 Si\n0.329790 0.565114 0.294029 Si\n0.827155 0.387093 0.208721 Si\n0.327155 0.612907 0.791279 Si\n0.327155 0.112907 0.708721 Si\n0.827155 0.887093 0.291279 Si\n0.746431 0.486349 0.127499 P\n0.246431 0.513651 0.872501 P\n0.246431 0.013651 0.627499 P\n0.746431 0.986349 0.372501 P\n0.246378 0.978320 0.124165 P\n0.746378 0.021680 0.875835 P\n0.746378 0.521680 0.624165 P\n0.246378 0.478320 0.375835 P\n0.451336 0.680904 0.001946 P\n0.951336 0.319096 0.998054 P\n0.951336 0.819096 0.501946 P\n0.451336 0.180904 0.498054 P\n0.555763 0.317419 0.998418 P\n0.055763 0.682581 0.001582 P\n0.055763 0.182581 0.498418 P\n0.555763 0.817419 0.501582 P\n0.216574 0.421644 0.216341 P\n0.716574 0.578356 0.783659 P\n0.716574 0.078356 0.716341 P\n0.216574 0.921644 0.283659 P\n0.718543 0.027296 0.212025 P\n0.218543 0.972704 0.787975 P\n0.218543 0.472704 0.712025 P\n0.718543 0.527296 0.287975 P\n",
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{
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"structure_string": "Ga4 Bi4 S4\n1.0\n0.000000 0.000000 -9.781655\n-5.014396 -5.014396 -4.890828\n-5.014396 5.014396 -4.890828\nGa Bi S\n4 4 4\ndirect\n0.250000 0.000000 0.500000 Ga\n0.750000 0.000000 0.500000 Ga\n0.250000 0.500000 0.000000 Ga\n0.750000 0.500000 0.000000 Ga\n0.884434 0.500000 0.231132 Bi\n0.615566 0.500000 0.768868 Bi\n0.384434 0.231132 0.500000 Bi\n0.115566 0.768868 0.500000 Bi\n0.891295 0.217410 0.500000 S\n0.608705 0.782590 0.500000 S\n0.108705 0.500000 0.782590 S\n0.391295 0.500000 0.217410 S\n",
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{
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{
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