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{
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{
"id": "mp-12008",
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{
"id": "mp-1041250",
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"structure_string": "Be12 Si12 Sb8 O48\n1.0\n8.264293 0.000000 0.000000\n0.000000 8.281207 0.000000\n0.000000 8.061887 14.366208\nBe Si Sb O\n12 12 8 48\ndirect\n0.151521 0.328509 0.242749 Be\n0.336385 0.985841 0.596562 Be\n0.836385 0.014159 0.903438 Be\n0.663615 0.014159 0.403438 Be\n0.163615 0.985841 0.096562 Be\n0.835284 0.307628 0.579324 Be\n0.335284 0.692372 0.920676 Be\n0.164716 0.692372 0.420676 Be\n0.664716 0.307628 0.079324 Be\n0.348479 0.328509 0.742749 Be\n0.848479 0.671491 0.757251 Be\n0.651521 0.671491 0.257251 Be\n0.772336 0.326265 0.240563 Si\n0.272336 0.673735 0.259437 Si\n0.227664 0.673735 0.759437 Si\n0.727664 0.326265 0.740563 Si\n0.282898 0.307448 0.084871 Si\n0.782898 0.692552 0.415129 Si\n0.717102 0.692552 0.915129 Si\n0.217102 0.307448 0.584871 Si\n0.789682 0.976355 0.093508 Si\n0.289682 0.023645 0.406492 Si\n0.210318 0.023645 0.906492 Si\n0.710318 0.976355 0.593508 Si\n0.503880 0.353088 0.907707 Sb\n0.996120 0.353088 0.407707 Sb\n0.496120 0.646912 0.092293 Sb\n0.003880 0.646912 0.592293 Sb\n0.447393 0.671402 0.582328 Sb\n0.947393 0.328598 0.917672 Sb\n0.552607 0.328598 0.417672 Sb\n0.052607 0.671402 0.082328 Sb\n0.836626 0.792631 0.956277 O\n0.959898 0.391035 0.207618 O\n0.459898 0.608965 0.292382 O\n0.040102 0.608965 0.792382 O\n0.540102 0.391035 0.707618 O\n0.469537 0.278317 0.049080 O\n0.969537 0.721683 0.450920 O\n0.530463 0.721683 0.950920 O\n0.030463 0.278317 0.549080 O\n0.975753 0.887537 0.111200 O\n0.475753 0.112463 0.388800 O\n0.024247 0.112463 0.888800 O\n0.832880 0.791730 0.640791 O\n0.332880 0.208270 0.859209 O\n0.167120 0.208270 0.359209 O\n0.667120 0.791730 0.140791 O\n0.336626 0.207369 0.543723 O\n0.524247 0.887537 0.611200 O\n0.663374 0.792631 0.456277 O\n0.163374 0.207369 0.043723 O\n0.264384 0.908685 0.523223 O\n0.344346 0.585165 0.857449 O\n0.155654 0.585165 0.357449 O\n0.655654 0.414835 0.142551 O\n0.258618 0.887447 0.188656 O\n0.758618 0.112553 0.311344 O\n0.741382 0.112553 0.811344 O\n0.241382 0.887447 0.688656 O\n0.263054 0.257313 0.190876 O\n0.763054 0.742687 0.309124 O\n0.736946 0.742687 0.809124 O\n0.236946 0.257313 0.690876 O\n0.765211 0.128230 0.124775 O\n0.265211 0.871770 0.375225 O\n0.234789 0.871770 0.875225 O\n0.734789 0.128230 0.624775 O\n0.206329 0.557314 0.205732 O\n0.706329 0.442686 0.294268 O\n0.793671 0.442686 0.794268 O\n0.293671 0.557314 0.705732 O\n0.269389 0.540086 0.025645 O\n0.769389 0.459914 0.474355 O\n0.730611 0.459914 0.974355 O\n0.230611 0.540086 0.525645 O\n0.235616 0.908685 0.023223 O\n0.735616 0.091315 0.476777 O\n0.764384 0.091315 0.976777 O\n0.844346 0.414835 0.642551 O\n",
"nsites": 80,
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"elements": [
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"density": 3.6940327471808856,
"density_atomic": 0.0813670349210587,
"volume": 983.1991552551351,
"volume_molar": 7.4012046350743965,
"formula_full": "Be12 Si12 Sb8 O48",
"formula_reduced": "Be3Si3(SbO6)2",
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"updated_at": "2021-11-28T01:36:43.409000Z",
"spacegroup": 14
},
{
"id": "mp-1028074",
"created_at": "2022-09-04T14:44:42.303865Z",
"structure_string": "Mg14 Mn1 Sb1\n1.0\n6.304300 0.004479 0.000000\n-3.148271 5.452965 0.000000\n0.000000 0.000000 10.305551\nMg Mn Sb\n14 1 1\ndirect\n0.167068 0.333533 0.625000 Mg\n0.166541 0.833270 0.625000 Mg\n0.668391 0.332989 0.125000 Mg\n0.666271 0.333339 0.625000 Mg\n0.668391 0.835401 0.125000 Mg\n0.666271 0.832931 0.625000 Mg\n0.332469 0.171012 0.372325 Mg\n0.332469 0.171012 0.877675 Mg\n0.332469 0.661457 0.372325 Mg\n0.332469 0.661457 0.877675 Mg\n0.838043 0.169022 0.371801 Mg\n0.838043 0.169022 0.878199 Mg\n0.831272 0.665636 0.377610 Mg\n0.831272 0.665636 0.872390 Mg\n0.165556 0.332778 0.125000 Mn\n0.163006 0.831503 0.125000 Sb\n",
"nsites": 16,
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"elements": [
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"Mn",
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],
"chemical_system": "Mg-Mn-Sb",
"density": 2.4221101628861237,
"density_atomic": 0.04514410817687573,
"volume": 354.42055776828295,
"volume_molar": 13.339815544489447,
"formula_full": "Mg14 Mn1 Sb1",
"formula_reduced": "Mg14MnSb",
"formula_anonymous": "ABC14",
"energy": -35.60118342,
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"updated_at": "2021-11-28T01:36:43.740000Z",
"spacegroup": 38
},
{
"id": "mp-1523368",
"created_at": "2022-09-04T14:44:42.330382Z",
"structure_string": "Na1 La1 Ce1 Ni1 O6\n1.0\n0.000000 -4.024519 -4.024519\n4.024519 0.000000 -4.024519\n4.024519 -4.024519 0.000000\nNa La Ce Ni O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ni\n0.731122 0.268878 0.268878 O\n0.268878 0.731122 0.731122 O\n0.731122 0.268878 0.731122 O\n0.268878 0.731122 0.268878 O\n0.731122 0.731122 0.268878 O\n0.268878 0.268878 0.731122 O\n",
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],
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"density": 5.817135171348057,
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"volume": 130.36828183339554,
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"formula_full": "Na1 La1 Ce1 Ni1 O6",
"formula_reduced": "NaLaCeNiO6",
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"spacegroup": 216
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{
"id": "mp-775804",
"created_at": "2022-09-04T14:44:42.505385Z",
"structure_string": "Li12 Sb4 S12\n1.0\n11.924756 0.000000 0.000000\n0.000000 4.154212 0.000000\n0.000000 3.703281 12.179939\nLi Sb S\n12 4 12\ndirect\n0.450505 0.890278 0.613325 Li\n0.973336 0.814439 0.625385 Li\n0.223305 0.425519 0.017258 Li\n0.049495 0.890278 0.113325 Li\n0.526664 0.814439 0.125385 Li\n0.723305 0.574481 0.482742 Li\n0.276695 0.425519 0.517258 Li\n0.473336 0.185561 0.874615 Li\n0.950505 0.109722 0.886675 Li\n0.776695 0.574481 0.982742 Li\n0.026664 0.185561 0.374615 Li\n0.549495 0.109722 0.386675 Li\n0.693430 0.522120 0.748818 Sb\n0.806570 0.522120 0.248818 Sb\n0.193430 0.477880 0.751182 Sb\n0.306570 0.477880 0.251182 Sb\n0.654798 0.982423 0.575502 S\n0.587087 0.662238 0.897535 S\n0.845202 0.982423 0.075502 S\n0.881583 0.682018 0.803205 S\n0.912913 0.662238 0.397535 S\n0.618417 0.682018 0.303205 S\n0.381583 0.317982 0.696795 S\n0.087087 0.337762 0.602465 S\n0.118417 0.317982 0.196795 S\n0.154798 0.017577 0.924498 S\n0.412913 0.337762 0.102465 S\n0.345202 0.017577 0.424498 S\n",
"nsites": 28,
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"volume": 603.3693854564401,
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"formula_full": "Li12 Sb4 S12",
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{
"id": "mp-645272",
"created_at": "2022-09-04T14:44:42.700251Z",
"structure_string": "Tl2 V6 Se4 O24\n1.0\n3.580715 -6.201980 0.000000\n3.580715 6.201980 0.000000\n0.000000 0.000000 11.820182\nTl V Se O\n2 6 4 24\ndirect\n0.666667 0.333333 0.434419 Tl\n0.333333 0.666667 0.934419 Tl\n0.794521 0.666690 0.107186 V\n0.666690 0.872168 0.607186 V\n0.333310 0.127832 0.107186 V\n0.872168 0.205479 0.107186 V\n0.127832 0.794521 0.607186 V\n0.205479 0.333310 0.607186 V\n0.000000 0.000000 0.327473 Se\n0.333333 0.666667 0.383458 Se\n0.000000 0.000000 0.827473 Se\n0.666667 0.333333 0.883458 Se\n0.413649 0.214825 0.945267 O\n0.083539 0.541977 0.633311 O\n0.124250 0.251599 0.074922 O\n0.872651 0.124250 0.574922 O\n0.875750 0.748401 0.574922 O\n0.746365 0.866780 0.764001 O\n0.785175 0.198823 0.945267 O\n0.253635 0.133220 0.264001 O\n0.586351 0.785175 0.445267 O\n0.120416 0.253635 0.764001 O\n0.541563 0.083539 0.133311 O\n0.251599 0.127349 0.574922 O\n0.801177 0.586351 0.945267 O\n0.458023 0.541563 0.633311 O\n0.214825 0.801177 0.445267 O\n0.866780 0.120416 0.264001 O\n0.879584 0.746365 0.264001 O\n0.916461 0.458023 0.133311 O\n0.198823 0.413649 0.445267 O\n0.748401 0.872651 0.074922 O\n0.127349 0.875750 0.074922 O\n0.133220 0.879584 0.764001 O\n0.458437 0.916461 0.633311 O\n0.541977 0.458437 0.133311 O\n",
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],
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"density": 4.47319989766069,
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"formula_full": "Tl2 V6 Se4 O24",
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},
{
"id": "mp-1182827",
"created_at": "2022-09-04T14:44:42.774057Z",
"structure_string": "Ca4 U12 C8 O80\n1.0\n17.251914 0.000000 0.000000\n0.000000 7.115280 0.000000\n0.000000 6.848605 15.599486\nCa U C O\n4 12 8 80\ndirect\n0.481314 0.736208 0.234727 Ca\n0.018686 0.736208 0.734727 Ca\n0.518686 0.263792 0.765273 Ca\n0.981314 0.263792 0.265273 Ca\n0.759007 0.368365 0.161465 U\n0.740993 0.368365 0.661465 U\n0.240993 0.631635 0.838535 U\n0.259007 0.631635 0.338535 U\n0.714448 0.761830 0.270055 U\n0.785552 0.761830 0.770055 U\n0.285552 0.238170 0.729945 U\n0.214448 0.238170 0.229945 U\n0.801605 0.974996 0.052665 U\n0.698395 0.974996 0.552665 U\n0.198395 0.025004 0.947335 U\n0.301605 0.025004 0.447335 U\n0.686151 0.195093 0.336314 C\n0.813849 0.195093 0.836314 C\n0.313849 0.804907 0.663686 C\n0.186151 0.804907 0.163686 C\n0.824057 0.543354 0.983761 C\n0.675943 0.543354 0.483761 C\n0.175943 0.456646 0.016239 C\n0.324057 0.456646 0.516239 C\n0.706824 0.010347 0.003988 O\n0.793176 0.010347 0.503988 O\n0.293176 0.989653 0.996012 O\n0.206824 0.989653 0.496012 O\n0.656326 0.621652 0.404930 O\n0.843674 0.621652 0.904930 O\n0.343674 0.378348 0.595070 O\n0.156326 0.378348 0.095070 O\n0.857754 0.317813 0.209477 O\n0.642246 0.317813 0.709477 O\n0.142246 0.682187 0.790523 O\n0.357754 0.682187 0.290523 O\n0.503159 0.906095 0.021625 O\n0.996841 0.906095 0.521625 O\n0.496841 0.093905 0.978375 O\n0.003159 0.093905 0.478375 O\n0.614657 0.792759 0.225018 O\n0.885343 0.792759 0.725018 O\n0.385343 0.207241 0.774982 O\n0.114657 0.207241 0.274982 O\n0.816731 0.652173 0.029163 O\n0.683269 0.652173 0.529163 O\n0.183269 0.347827 0.970837 O\n0.316731 0.347827 0.470837 O\n0.762555 0.688059 0.164063 O\n0.737445 0.688059 0.664063 O\n0.237445 0.311941 0.835937 O\n0.262555 0.311941 0.335937 O\n0.844618 0.122099 0.910120 O\n0.655382 0.122099 0.410120 O\n0.155382 0.877901 0.089880 O\n0.344618 0.877901 0.589880 O\n0.704341 0.388610 0.295588 O\n0.795659 0.388610 0.795588 O\n0.295659 0.611390 0.704412 O\n0.204341 0.611390 0.204412 O\n0.700984 0.083972 0.292995 O\n0.799016 0.083972 0.792995 O\n0.299016 0.916028 0.707005 O\n0.200984 0.916028 0.207005 O\n0.757652 0.046648 0.160912 O\n0.742348 0.046648 0.660912 O\n0.242348 0.953352 0.839088 O\n0.257652 0.953352 0.339088 O\n0.663913 0.421603 0.113680 O\n0.836087 0.421603 0.613680 O\n0.336087 0.578397 0.886320 O\n0.163913 0.578397 0.386320 O\n0.810305 0.348500 0.025947 O\n0.689695 0.348500 0.525947 O\n0.189695 0.651500 0.974053 O\n0.310305 0.651500 0.474053 O\n0.901337 0.952091 0.089687 O\n0.598663 0.952091 0.589687 O\n0.098663 0.047909 0.910313 O\n0.401337 0.047909 0.410313 O\n0.433354 0.804326 0.103349 O\n0.066646 0.804326 0.603349 O\n0.566646 0.195674 0.896651 O\n0.933354 0.195674 0.396651 O\n0.487619 0.026531 0.258751 O\n0.012381 0.026531 0.758751 O\n0.512381 0.973469 0.741249 O\n0.987619 0.973469 0.241249 O\n0.435704 0.086195 0.132538 O\n0.064296 0.086195 0.632538 O\n0.564296 0.913805 0.867462 O\n0.935704 0.913805 0.367462 O\n0.512549 0.357179 0.326963 O\n0.987451 0.357179 0.826963 O\n0.487451 0.642821 0.673037 O\n0.012549 0.642821 0.173037 O\n0.509927 0.368772 0.251951 O\n0.990073 0.368772 0.751951 O\n0.490073 0.631228 0.748049 O\n0.009927 0.631228 0.248049 O\n0.806923 0.719118 0.324589 O\n0.693077 0.719118 0.824589 O\n0.193077 0.280882 0.675411 O\n0.306923 0.280882 0.175411 O\n",
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