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{
"id": "mp-771139",
"created_at": "2022-09-04T14:42:11.465862Z",
"structure_string": "Cs16 Hf4 O16\n1.0\n7.465165 0.000000 0.000000\n0.000000 11.899426 0.000000\n0.000000 4.449578 11.118739\nCs Hf O\n16 4 16\ndirect\n0.588555 0.298576 0.062476 Cs\n0.115713 0.415936 0.155200 Cs\n0.911445 0.798576 0.062476 Cs\n0.339783 0.107846 0.369054 Cs\n0.384287 0.915936 0.155200 Cs\n0.827348 0.207803 0.425959 Cs\n0.160217 0.607846 0.369054 Cs\n0.327348 0.292197 0.574041 Cs\n0.672652 0.707803 0.425959 Cs\n0.839783 0.392154 0.630946 Cs\n0.172652 0.792197 0.574041 Cs\n0.615713 0.084064 0.844800 Cs\n0.660217 0.892154 0.630946 Cs\n0.088555 0.201424 0.937524 Cs\n0.884287 0.584064 0.844800 Cs\n0.411445 0.701424 0.937524 Cs\n0.874911 0.008609 0.242714 Hf\n0.625089 0.508609 0.242714 Hf\n0.374911 0.491391 0.757286 Hf\n0.125089 0.991391 0.757286 Hf\n0.768064 0.022696 0.087338 O\n0.011070 0.158490 0.217751 O\n0.731936 0.522696 0.087338 O\n0.471226 0.362603 0.304108 O\n0.488930 0.658490 0.217751 O\n0.818646 0.490125 0.360270 O\n0.028774 0.862603 0.304108 O\n0.318646 0.009875 0.639730 O\n0.681354 0.990125 0.360270 O\n0.971226 0.137397 0.695892 O\n0.181354 0.509875 0.639730 O\n0.511070 0.341510 0.782249 O\n0.528774 0.637397 0.695892 O\n0.268064 0.477304 0.912662 O\n0.988930 0.841510 0.782249 O\n0.231936 0.977304 0.912662 O\n",
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"spacegroup": 14
},
{
"id": "mp-770322",
"created_at": "2022-09-04T14:42:11.379499Z",
"structure_string": "Rb8 Pr4 O12\n1.0\n0.000000 5.518634 11.527977\n3.971094 0.000000 11.527977\n3.971094 5.518634 0.000000\nRb Pr O\n8 4 12\ndirect\n0.995940 0.995940 0.504060 Rb\n0.745940 0.745940 0.254060 Rb\n0.421956 0.421956 0.578044 Rb\n0.578044 0.578044 0.421956 Rb\n0.671956 0.671956 0.828044 Rb\n0.828044 0.828044 0.671956 Rb\n0.504060 0.504060 0.995940 Rb\n0.254060 0.254060 0.745940 Rb\n0.085680 0.085680 0.914320 Pr\n0.914320 0.914320 0.085680 Pr\n0.335680 0.335680 0.164320 Pr\n0.164320 0.164320 0.335680 Pr\n0.178610 0.821390 0.821390 O\n0.141599 0.661454 0.298129 O\n0.898818 0.298129 0.661453 O\n0.661453 0.141599 0.898818 O\n0.298129 0.898818 0.141599 O\n0.428610 0.071390 0.071390 O\n0.821390 0.178610 0.178610 O\n0.951871 0.351182 0.108401 O\n0.588547 0.108401 0.351182 O\n0.351182 0.951871 0.588547 O\n0.108401 0.588546 0.951871 O\n0.071390 0.428610 0.428610 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "O-Pr-Rb",
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"formula_full": "Rb8 Pr4 O12",
"formula_reduced": "Rb2PrO3",
"formula_anonymous": "AB2C3",
"energy": -139.97794906,
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"spacegroup": 70
},
{
"id": "mp-1234943",
"created_at": "2022-09-04T14:42:11.764606Z",
"structure_string": "Pr4 Mg1 Te8 O22\n1.0\n5.374189 0.068123 0.560625\n2.570020 6.327719 1.251776\n-1.094463 0.437237 17.698866\nPr Mg Te O\n4 1 8 22\ndirect\n0.250948 0.661089 0.518243 Pr\n0.233148 0.836785 0.992558 Pr\n0.953691 0.273556 0.450081 Pr\n0.509020 0.225796 0.060143 Pr\n0.660537 0.945343 0.879501 Mg\n0.797207 0.481541 0.666490 Te\n0.125768 0.902223 0.754191 Te\n0.403656 0.461279 0.301817 Te\n0.108252 0.050364 0.211492 Te\n0.998476 0.407132 0.911062 Te\n0.574218 0.060783 0.602307 Te\n0.772792 0.630833 0.141706 Te\n0.635492 0.876931 0.368752 Te\n0.109344 0.187460 0.705326 O\n0.129067 0.753801 0.261104 O\n0.008120 0.958949 0.857866 O\n0.068655 0.579751 0.641285 O\n0.748390 0.131097 0.183357 O\n0.134431 0.360550 0.329148 O\n0.389383 0.112925 0.941112 O\n0.709118 0.404977 0.575976 O\n0.300771 0.965389 0.121520 O\n0.494877 0.530301 0.394137 O\n0.880305 0.223055 0.981943 O\n0.312717 0.268622 0.528975 O\n0.732224 0.114080 0.367618 O\n0.103186 0.383316 0.143254 O\n0.486235 0.812556 0.606204 O\n0.655202 0.664829 0.908483 O\n0.338849 0.944629 0.435712 O\n0.558765 0.554866 0.080169 O\n0.871768 0.989309 0.535921 O\n0.175723 0.516111 0.972589 O\n0.894650 0.663228 0.440850 O\n0.837513 0.835063 0.065617 O\n",
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"elements": [
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"O"
],
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"density_atomic": 0.0583087354696836,
"volume": 600.2531133297774,
"volume_molar": 10.328024971714719,
"formula_full": "Pr4 Mg1 Te8 O22",
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"spacegroup": 1
},
{
"id": "mp-1106288",
"created_at": "2022-09-04T14:42:11.821676Z",
"structure_string": "Zr10 Sb6 Se2\n1.0\n4.281935 -7.416528 0.000000\n4.281935 7.416528 0.000000\n0.000000 0.000000 6.180740\nZr Sb Se\n10 6 2\ndirect\n0.739167 0.739167 0.250000 Zr\n0.260833 0.000000 0.250000 Zr\n0.000000 0.260833 0.250000 Zr\n0.260833 0.260833 0.750000 Zr\n0.739167 0.000000 0.750000 Zr\n0.000000 0.739167 0.750000 Zr\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\n0.395156 0.395156 0.250000 Sb\n0.604844 0.000000 0.250000 Sb\n0.000000 0.604844 0.250000 Sb\n0.604844 0.604844 0.750000 Sb\n0.395156 0.000000 0.750000 Sb\n0.000000 0.395156 0.750000 Sb\n0.000000 0.000000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Sb-Se-Zr",
"density": 7.6170026031208335,
"density_atomic": 0.045852320932758886,
"volume": 392.5646430503809,
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"formula_full": "Zr10 Sb6 Se2",
"formula_reduced": "Zr5Sb3Se",
"formula_anonymous": "AB3C5",
"energy": -134.42690866,
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"updated_at": "2021-11-28T01:35:38.514000Z",
"spacegroup": 193
},
{
"id": "mp-1417269",
"created_at": "2022-09-04T14:42:11.825505Z",
"structure_string": "Fe2 N2\n1.0\n3.438948 0.000000 0.000000\n0.000000 3.438948 0.000000\n0.000000 0.000000 4.764827\nFe N\n2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 N\n",
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"formula_full": "Fe2 N2",
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{
"id": "mp-675355",
"created_at": "2022-09-04T14:42:11.856757Z",
"structure_string": "Sr4 V6 O18\n1.0\n7.109100 0.000000 0.000000\n-3.340725 6.676972 0.000000\n-1.847937 -3.265819 8.212831\nSr V O\n4 6 18\ndirect\n0.120994 0.875006 0.751585 Sr\n0.300372 0.554845 0.099788 Sr\n0.698428 0.450627 0.900971 Sr\n0.876017 0.121654 0.248295 Sr\n0.090201 0.343246 0.682922 V\n0.667007 0.918060 0.841229 V\n0.496544 0.526002 0.491230 V\n0.331690 0.082519 0.158449 V\n0.504435 0.035270 0.509146 V\n0.910630 0.657938 0.317155 V\n0.046817 0.521107 0.810815 O\n0.170459 0.889542 0.446903 O\n0.076333 0.861252 0.039574 O\n0.218415 0.440485 0.548492 O\n0.261036 0.288738 0.805964 O\n0.538780 0.820992 0.967954 O\n0.488847 0.000929 0.279193 O\n0.475127 0.716837 0.427015 O\n0.293558 0.284638 0.276131 O\n0.702827 0.714107 0.722856 O\n0.541090 0.287073 0.573766 O\n0.506306 0.996562 0.720882 O\n0.462172 0.178347 0.032724 O\n0.738459 0.708304 0.191004 O\n0.778613 0.561434 0.449871 O\n0.922253 0.138943 0.959192 O\n0.827516 0.114887 0.554641 O\n0.956334 0.479719 0.192254 O\n",
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"V",
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],
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"formula_full": "Sr4 V6 O18",
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},
{
"id": "mp-26864",
"created_at": "2022-09-04T14:42:11.861700Z",
"structure_string": "Li2 Mo2 P4 O16\n1.0\n2.381591 4.582663 0.000000\n-2.381591 4.582663 0.000000\n0.000000 1.329163 14.070936\nLi Mo P O\n2 2 4 16\ndirect\n0.087335 0.912665 0.750000 Li\n0.912665 0.087335 0.250000 Li\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.681816 0.639090 0.617958 P\n0.639090 0.681816 0.117958 P\n0.318184 0.360910 0.382042 P\n0.360910 0.318184 0.882042 P\n0.862289 0.268421 0.615908 O\n0.775145 0.428263 0.038470 O\n0.137711 0.731579 0.384092 O\n0.224855 0.571737 0.961530 O\n0.223797 0.475998 0.788979 O\n0.073584 0.286683 0.419827 O\n0.286683 0.073584 0.919827 O\n0.475998 0.223797 0.288979 O\n0.571737 0.224855 0.461530 O\n0.268421 0.862289 0.115908 O\n0.731579 0.137711 0.884092 O\n0.428263 0.775145 0.538470 O\n0.524002 0.776203 0.711021 O\n0.713317 0.926416 0.080173 O\n0.926416 0.713317 0.580173 O\n0.776203 0.524002 0.211021 O\n",
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"formula_full": "Li2 Mo2 P4 O16",
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{
"id": "mp-569814",
"created_at": "2022-09-04T14:42:11.871998Z",
"structure_string": "Ti8 Br32\n1.0\n12.343377 0.000000 0.000000\n0.000000 12.343377 0.000000\n0.000000 0.000000 12.343377\nTi Br\n8 32\ndirect\n0.130975 0.130975 0.130975 Ti\n0.369025 0.630975 0.130975 Ti\n0.630975 0.369025 0.869025 Ti\n0.130975 0.369025 0.630975 Ti\n0.869025 0.869025 0.869025 Ti\n0.369025 0.869025 0.630975 Ti\n0.869025 0.630975 0.369025 Ti\n0.630975 0.130975 0.369025 Ti\n0.759737 0.759737 0.759737 Br\n0.019039 0.240153 0.024096 Br\n0.240263 0.240263 0.240263 Br\n0.259847 0.975904 0.519039 Br\n0.240153 0.475904 0.519039 Br\n0.240153 0.024096 0.019039 Br\n0.740153 0.024096 0.480961 Br\n0.480961 0.740153 0.024096 Br\n0.480961 0.759847 0.524096 Br\n0.759847 0.524096 0.480961 Br\n0.240263 0.259737 0.740263 Br\n0.980961 0.740153 0.475904 Br\n0.519039 0.240153 0.475904 Br\n0.259847 0.524096 0.019039 Br\n0.024096 0.019039 0.240153 Br\n0.759847 0.975904 0.980961 Br\n0.975904 0.980961 0.759847 Br\n0.524096 0.480961 0.759847 Br\n0.259737 0.759737 0.740263 Br\n0.740263 0.259737 0.759737 Br\n0.980961 0.759847 0.975904 Br\n0.519039 0.259847 0.975904 Br\n0.475904 0.519039 0.240153 Br\n0.740263 0.240263 0.259737 Br\n0.740153 0.475904 0.980961 Br\n0.475904 0.980961 0.740153 Br\n0.524096 0.019039 0.259847 Br\n0.019039 0.259847 0.524096 Br\n0.259737 0.740263 0.240263 Br\n0.759737 0.740263 0.259737 Br\n0.024096 0.480961 0.740153 Br\n0.975904 0.519039 0.259847 Br\n",
"nsites": 40,
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"formula_full": "Ti8 Br32",
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"spacegroup": 205
},
{
"id": "mp-1246439",
"created_at": "2022-09-04T14:42:52.991863Z",
"structure_string": "Li2 Ru1 N2\n1.0\n3.164205 -0.000225 -0.000107\n-1.582298 2.740233 0.000101\n-0.000178 0.000087 5.211450\nLi Ru N\n2 1 2\ndirect\n0.666651 0.333335 0.360180 Li\n0.333349 0.666665 0.639820 Li\n0.000000 0.000000 0.000000 Ru\n0.666684 0.333324 0.786989 N\n0.333316 0.666676 0.213011 N\n",
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},
{
"id": "mp-1211211",
"created_at": "2022-09-04T14:42:11.436583Z",
"structure_string": "Mn4 S4 O32\n1.0\n15.500258 0.000000 0.000000\n0.000000 5.833060 0.000000\n0.000000 4.402594 8.395976\nMn S O\n4 4 32\ndirect\n0.358554 0.760041 0.284836 Mn\n0.641446 0.239959 0.715164 Mn\n0.858554 0.239959 0.215164 Mn\n0.141446 0.760041 0.784836 Mn\n0.604572 0.602339 0.186959 S\n0.395428 0.397661 0.813041 S\n0.104572 0.397661 0.313041 S\n0.895428 0.602339 0.686959 S\n0.861271 0.516525 0.062100 O\n0.138729 0.483475 0.937900 O\n0.361271 0.483475 0.437900 O\n0.638729 0.516525 0.562100 O\n0.385746 0.737318 0.128554 O\n0.614254 0.262682 0.871446 O\n0.885746 0.262682 0.371446 O\n0.114254 0.737318 0.628554 O\n0.588044 0.320622 0.276814 O\n0.411956 0.679378 0.723186 O\n0.088044 0.679378 0.223186 O\n0.911956 0.320622 0.776814 O\n0.263081 0.892120 0.261589 O\n0.736919 0.107880 0.738411 O\n0.763081 0.107880 0.238411 O\n0.236919 0.892120 0.761589 O\n0.920804 0.032724 0.189564 O\n0.079196 0.967276 0.810436 O\n0.420804 0.967276 0.310436 O\n0.579196 0.032724 0.689564 O\n0.695319 0.674959 0.196134 O\n0.304681 0.325041 0.803866 O\n0.195319 0.325041 0.303866 O\n0.804681 0.674959 0.696134 O\n0.556171 0.750996 0.253021 O\n0.443829 0.249004 0.746979 O\n0.056171 0.249004 0.246979 O\n0.943829 0.750996 0.753021 O\n0.577469 0.665694 0.023130 O\n0.422531 0.334306 0.976870 O\n0.077469 0.334306 0.476870 O\n0.922531 0.665694 0.523130 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mn-O-S",
"density": 1.8812107181369533,
"density_atomic": 0.05269306150734602,
"volume": 759.1132277334757,
"volume_molar": 11.428716775472315,
"formula_full": "Mn4 S4 O32",
"formula_reduced": "MnSO8",
"formula_anonymous": "ABC8",
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"updated_at": "2021-11-28T01:35:37.034000Z",
"spacegroup": 14
},
{
"id": "mp-1663944",
"created_at": "2022-09-04T14:42:11.444565Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n6.355878 0.000004 -0.000044\n0.000033 5.619733 -0.000016\n-0.000039 -0.000013 8.502116\nLi Mn P O\n4 4 4 16\ndirect\n0.243596 0.250002 0.914316 Li\n0.256397 0.750060 0.414321 Li\n0.743576 0.249969 0.585677 Li\n0.756377 0.750031 0.085694 Li\n0.998895 0.749924 0.748482 Mn\n0.501113 0.249985 0.248471 Mn\n0.498887 0.749961 0.751542 Mn\n0.001111 0.250013 0.251481 Mn\n0.245937 0.249991 0.602445 P\n0.254048 0.750008 0.102449 P\n0.745948 0.249991 0.897549 P\n0.754063 0.750005 0.397559 P\n0.043663 0.250015 0.503194 O\n0.055099 0.749979 0.999403 O\n0.251679 0.972544 0.216345 O\n0.251714 0.527505 0.216366 O\n0.248303 0.027482 0.716363 O\n0.248331 0.472515 0.716354 O\n0.444872 0.249972 0.499385 O\n0.456326 0.750022 0.003197 O\n0.543676 0.249998 0.996803 O\n0.555121 0.750006 0.500611 O\n0.751696 0.527500 0.283637 O\n0.751701 0.972526 0.283650 O\n0.748324 0.027467 0.783650 O\n0.748307 0.472515 0.783647 O\n0.944894 0.250011 0.000600 O\n0.956345 0.750002 0.496810 O\n",
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"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.430650514593336,
"density_atomic": 0.09220187878167875,
"volume": 303.68144738460387,
"volume_molar": 6.531472936966494,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -218.20120264,
"energy_per_atom": -7.792900094285714,
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"energy_uncorrected": -200.53720264,
"band_gap": 3.288,
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"total_magnetization": 19.9996598,
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"updated_at": "2021-11-28T01:35:42.263000Z",
"spacegroup": 62
},
{
"id": "mp-7949",
"created_at": "2022-09-04T14:42:11.512187Z",
"structure_string": "Rb2 Ge1 F6\n1.0\n2.982139 -5.165216 0.000000\n2.982139 5.165216 0.000000\n0.000000 0.000000 4.944822\nRb Ge F\n2 1 6\ndirect\n0.333333 0.666667 0.700702 Rb\n0.666667 0.333333 0.299298 Rb\n0.000000 0.000000 0.000000 Ge\n0.852750 0.147250 0.790486 F\n0.852750 0.705499 0.790486 F\n0.294501 0.147250 0.790486 F\n0.147250 0.852750 0.209514 F\n0.147250 0.294501 0.209514 F\n0.705499 0.852750 0.209514 F\n",
"nsites": 9,
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"elements": [
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"Ge",
"F"
],
"chemical_system": "F-Ge-Rb",
"density": 3.8976990966182807,
"density_atomic": 0.05908067940720175,
"volume": 152.33406403418795,
"volume_molar": 10.193079735074814,
"formula_full": "Rb2 Ge1 F6",
"formula_reduced": "Rb2GeF6",
"formula_anonymous": "AB2C6",
"energy": -45.37137461,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -42.59937461,
"band_gap": 5.807,
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"is_magnetic": false,
"total_magnetization": 0.0001339,
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"updated_at": "2021-11-28T01:35:38.877000Z",
"spacegroup": 164
}
]
}