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{
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{
"id": "mp-636380",
"created_at": "2022-09-04T14:42:55.479536Z",
"structure_string": "Li2 Mo4 O8\n1.0\n4.465585 4.444755 0.000000\n-4.465585 4.444755 0.000000\n0.000000 4.402945 4.565821\nLi Mo O\n2 4 8\ndirect\n0.869490 0.130510 0.750000 Li\n0.130510 0.869490 0.250000 Li\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.714301 0.729293 0.524205 O\n0.262523 0.726600 0.524117 O\n0.285699 0.270707 0.475795 O\n0.729293 0.714301 0.024205 O\n0.737477 0.273400 0.475883 O\n0.726600 0.262523 0.024117 O\n0.270707 0.285699 0.975795 O\n0.273400 0.737477 0.975883 O\n",
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"formula_full": "Li2 Mo4 O8",
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"spacegroup": 74
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{
"id": "mp-1041820",
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"structure_string": "Bi1 W2 O8\n1.0\n-5.373791 0.000000 0.000000\n-0.109063 -5.970186 0.000000\n2.239234 2.234504 5.216360\nBi W O\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Bi\n0.745051 0.325807 0.510976 W\n0.254949 0.674193 0.489024 W\n0.763385 0.235203 0.766726 O\n0.774563 0.040768 0.276733 O\n0.640464 0.683128 0.675490 O\n0.888050 0.491896 0.308614 O\n0.225437 0.959232 0.723267 O\n0.236615 0.764797 0.233274 O\n0.359536 0.316872 0.324510 O\n0.111950 0.508104 0.691386 O\n",
"nsites": 11,
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"elements": [
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"W",
"O"
],
"chemical_system": "Bi-O-W",
"density": 6.991813184661134,
"density_atomic": 0.0657289199124004,
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"volume_molar": 9.16208689877447,
"formula_full": "Bi1 W2 O8",
"formula_reduced": "Bi(WO4)2",
"formula_anonymous": "AB2C8",
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"updated_at": "2021-11-28T01:35:55.670000Z",
"spacegroup": 2
},
{
"id": "mp-7237",
"created_at": "2022-09-04T14:42:55.506083Z",
"structure_string": "Cu1 Ag1 O2\n1.0\n1.415468 3.285719 0.000000\n-1.415468 3.285719 0.000000\n0.000000 2.373740 5.539367\nCu Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ag\n0.124551 0.124551 0.283772 O\n0.875449 0.875449 0.716228 O\n",
"nsites": 4,
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"density": 6.555520693605334,
"density_atomic": 0.07763175094143836,
"volume": 51.52530957362287,
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"formula_full": "Cu1 Ag1 O2",
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"updated_at": "2021-11-28T01:36:02.729000Z",
"spacegroup": 12
},
{
"id": "mp-1026448",
"created_at": "2022-09-04T14:42:55.520939Z",
"structure_string": "Mg14 Cd1 C1\n1.0\n6.256834 0.000000 -0.000000\n-3.128417 5.418577 0.000000\n-0.000000 0.000000 9.979253\nMg Cd C\n14 1 1\ndirect\n0.169415 0.834707 0.125000 Mg\n0.160402 0.830201 0.625000 Mg\n0.665293 0.330585 0.125000 Mg\n0.669799 0.339598 0.625000 Mg\n0.665293 0.834707 0.125000 Mg\n0.669799 0.830201 0.625000 Mg\n0.326677 0.173323 0.389846 Mg\n0.326677 0.173323 0.860154 Mg\n0.326677 0.653355 0.389846 Mg\n0.326677 0.653355 0.860154 Mg\n0.846645 0.173323 0.389846 Mg\n0.846645 0.173323 0.860154 Mg\n0.833333 0.666667 0.372500 Mg\n0.833333 0.666667 0.877500 Mg\n0.166667 0.333333 0.125000 Cd\n0.166667 0.333333 0.625000 C\n",
"nsites": 16,
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"elements": [
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"Cd",
"C"
],
"chemical_system": "C-Cd-Mg",
"density": 2.2807416712056696,
"density_atomic": 0.04729138871538162,
"volume": 338.3279796728821,
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"formula_full": "Mg14 Cd1 C1",
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"updated_at": "2021-11-28T01:35:56.696000Z",
"spacegroup": 187
},
{
"id": "mp-1182475",
"created_at": "2022-09-04T14:42:55.461160Z",
"structure_string": "Ba4 Si8 O36\n1.0\n5.475233 -0.002220 0.006035\n-0.003416 8.284763 -0.001128\n0.018474 -0.001986 17.212491\nBa Si O\n4 8 36\ndirect\n0.634114 0.250542 0.999411 Ba\n0.135410 0.250172 0.500945 Ba\n0.366176 0.749418 0.000665 Ba\n0.864369 0.749823 0.499277 Ba\n0.712191 0.054858 0.293784 Si\n0.213268 0.444407 0.206388 Si\n0.287576 0.555545 0.706304 Si\n0.787045 0.945027 0.793606 Si\n0.287889 0.945005 0.706240 Si\n0.786748 0.555491 0.793658 Si\n0.712488 0.444328 0.293746 Si\n0.212986 0.054862 0.206415 Si\n0.947945 0.999081 0.241781 O\n0.448336 0.500366 0.258342 O\n0.051517 0.499933 0.758179 O\n0.552351 0.001170 0.741550 O\n0.052121 0.000683 0.758244 O\n0.551704 0.499444 0.741709 O\n0.948550 0.500008 0.241885 O\n0.447675 0.998724 0.258481 O\n0.716599 0.966990 0.381025 O\n0.217538 0.532346 0.119173 O\n0.283308 0.467264 0.619181 O\n0.782213 0.032628 0.880939 O\n0.283465 0.032820 0.619006 O\n0.782603 0.467653 0.880898 O\n0.716760 0.532800 0.380828 O\n0.217849 0.967334 0.119056 O\n0.713161 0.249602 0.304445 O\n0.215096 0.249615 0.195611 O\n0.287092 0.750263 0.695605 O\n0.784758 0.750276 0.804417 O\n0.632090 0.250773 0.501452 O\n0.130685 0.250045 0.996908 O\n0.367781 0.749663 0.497816 O\n0.869540 0.750745 0.003245 O\n0.461594 0.012408 0.088965 O\n0.957064 0.484641 0.412054 O\n0.538446 0.511804 0.911064 O\n0.042572 0.984715 0.588068 O\n0.538469 0.987763 0.911085 O\n0.042813 0.515403 0.588034 O\n0.461588 0.488034 0.088997 O\n0.957331 0.015219 0.411995 O\n0.673059 0.249977 0.574534 O\n0.174670 0.250407 0.923918 O\n0.325536 0.750228 0.424820 O\n0.825862 0.749698 0.076252 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Ba-O-Si",
"density": 2.871094689685966,
"density_atomic": 0.06147738834884976,
"volume": 780.7748716914725,
"volume_molar": 9.795700373327056,
"formula_full": "Ba4 Si8 O36",
"formula_reduced": "BaSi2O9",
"formula_anonymous": "AB2C9",
"energy": -315.7617758,
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"updated_at": "2021-11-28T01:35:55.520000Z",
"spacegroup": 62
},
{
"id": "mp-531960",
"created_at": "2022-09-04T14:42:55.493076Z",
"structure_string": "Zn10 Fe20 O40\n1.0\n5.236942 0.000000 3.023550\n1.745648 4.937437 3.023550\n0.022912 0.016201 30.195819\nZn Fe O\n10 20 40\ndirect\n0.001389 0.001389 0.999167 Zn\n0.999596 0.999596 0.200243 Zn\n0.626171 0.626171 0.024297 Zn\n0.249332 0.249332 0.250401 Zn\n0.001544 0.001544 0.399074 Zn\n0.249746 0.249746 0.450153 Zn\n0.001712 0.001712 0.598973 Zn\n0.000532 0.000532 0.799681 Zn\n0.250894 0.250894 0.649464 Zn\n0.248584 0.248584 0.850850 Zn\n0.246885 0.246885 0.051869 Fe\n0.122942 0.625068 0.125384 Fe\n0.625068 0.122942 0.125384 Fe\n0.625068 0.625068 0.125384 Fe\n0.124669 0.625051 0.325046 Fe\n0.625051 0.124669 0.325046 Fe\n0.624298 0.624298 0.225421 Fe\n0.625051 0.625051 0.325046 Fe\n0.124797 0.625847 0.524702 Fe\n0.625847 0.124797 0.524702 Fe\n0.624654 0.624654 0.425208 Fe\n0.625847 0.625847 0.524702 Fe\n0.124787 0.625285 0.724928 Fe\n0.625285 0.124787 0.724928 Fe\n0.625511 0.625511 0.624693 Fe\n0.625285 0.625285 0.724928 Fe\n0.120007 0.625928 0.925628 Fe\n0.625928 0.120007 0.925628 Fe\n0.623932 0.623932 0.825641 Fe\n0.625928 0.625928 0.925628 Fe\n0.373402 0.373402 0.079594 O\n0.386254 0.386254 0.168247 O\n0.373402 0.855224 0.079594 O\n0.855224 0.373402 0.079594 O\n0.384953 0.384953 0.277224 O\n0.406468 0.864345 0.172968 O\n0.864345 0.406468 0.172968 O\n0.385719 0.385719 0.368569 O\n0.384953 0.843971 0.277224 O\n0.863699 0.863699 0.081781 O\n0.843971 0.384953 0.277224 O\n0.864345 0.864345 0.172968 O\n0.385473 0.385473 0.476996 O\n0.407533 0.865643 0.372236 O\n0.865643 0.407533 0.372236 O\n0.386370 0.386370 0.568178 O\n0.385473 0.844073 0.476996 O\n0.865003 0.865003 0.280998 O\n0.844073 0.385473 0.476996 O\n0.865643 0.865643 0.372236 O\n0.386775 0.386775 0.676419 O\n0.407899 0.866337 0.571885 O\n0.866337 0.407899 0.571885 O\n0.385309 0.385309 0.768815 O\n0.866371 0.866371 0.480177 O\n0.386775 0.844354 0.676419 O\n0.844354 0.386775 0.676419 O\n0.866337 0.866337 0.571885 O\n0.406832 0.864949 0.772654 O\n0.385902 0.385902 0.877443 O\n0.864949 0.406832 0.772654 O\n0.378220 0.378220 0.973068 O\n0.865915 0.865915 0.680451 O\n0.385902 0.840980 0.877443 O\n0.840980 0.385902 0.877443 O\n0.864949 0.864949 0.772654 O\n0.402748 0.870042 0.971434 O\n0.870042 0.402748 0.971434 O\n0.865076 0.865076 0.880954 O\n0.870042 0.870042 0.971434 O\n",
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],
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"density": 5.130970480343965,
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"volume": 780.262378546359,
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"formula_full": "Zn10 Fe20 O40",
"formula_reduced": "Zn(FeO2)2",
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"spacegroup": 160
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{
"id": "mp-19927",
"created_at": "2022-09-04T14:42:56.080740Z",
"structure_string": "Ce4 Zn4 Ge4\n1.0\n2.142971 -3.711735 0.000000\n2.142971 3.711735 0.000000\n0.000000 0.000000 16.575269\nCe Zn Ge\n4 4 4\ndirect\n0.000000 0.000000 0.750000 Ce\n0.000000 0.000000 0.250000 Ce\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.860474 Zn\n0.666667 0.333333 0.639526 Zn\n0.333333 0.666667 0.139526 Zn\n0.333333 0.666667 0.360474 Zn\n0.666667 0.333333 0.117530 Ge\n0.666667 0.333333 0.382470 Ge\n0.333333 0.666667 0.882470 Ge\n0.333333 0.666667 0.617530 Ge\n",
"nsites": 12,
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"elements": [
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"formula_full": "Ce4 Zn4 Ge4",
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{
"id": "mp-543039",
"created_at": "2022-09-04T14:42:56.164609Z",
"structure_string": "Te12 Pb12 O36\n1.0\n2.332728 13.627639 0.000000\n-2.332728 13.627639 0.000000\n0.000000 5.508854 17.690889\nTe Pb O\n12 12 36\ndirect\n0.185666 0.718588 0.370558 Te\n0.281412 0.814334 0.129442 Te\n0.814334 0.281412 0.629442 Te\n0.718588 0.185666 0.870558 Te\n0.184689 0.675623 0.707704 Te\n0.324377 0.815311 0.792296 Te\n0.815311 0.324377 0.292296 Te\n0.675623 0.184689 0.207704 Te\n0.098784 0.484230 0.594126 Te\n0.515770 0.901216 0.905874 Te\n0.901216 0.515770 0.405874 Te\n0.484230 0.098784 0.094126 Te\n0.609266 0.022175 0.734535 Pb\n0.977825 0.390734 0.765465 Pb\n0.390734 0.977825 0.265465 Pb\n0.022175 0.609266 0.234535 Pb\n0.712502 0.156619 0.546253 Pb\n0.843381 0.287498 0.953747 Pb\n0.287498 0.843381 0.453747 Pb\n0.156619 0.712502 0.046253 Pb\n0.086973 0.592909 0.911396 Pb\n0.407091 0.913027 0.588604 Pb\n0.913027 0.407091 0.088604 Pb\n0.592909 0.086973 0.411396 Pb\n0.165031 0.791025 0.455414 O\n0.208975 0.834969 0.044586 O\n0.834969 0.208975 0.544586 O\n0.791025 0.165031 0.955414 O\n0.047428 0.717017 0.426580 O\n0.282983 0.952572 0.073420 O\n0.952572 0.282983 0.573420 O\n0.717017 0.047428 0.926580 O\n0.580834 0.306770 0.370736 O\n0.693230 0.419166 0.129264 O\n0.419166 0.693230 0.629264 O\n0.306770 0.580834 0.870736 O\n0.094995 0.631896 0.780638 O\n0.368104 0.905005 0.719362 O\n0.905005 0.368104 0.219362 O\n0.631896 0.094995 0.280638 O\n0.081817 0.729056 0.623861 O\n0.270944 0.918183 0.876139 O\n0.918183 0.270944 0.376139 O\n0.729056 0.081817 0.123861 O\n0.590910 0.278994 0.691114 O\n0.721006 0.409090 0.808886 O\n0.409090 0.721006 0.308886 O\n0.278994 0.590910 0.191114 O\n0.000119 0.555612 0.699861 O\n0.444388 0.999881 0.800139 O\n0.999881 0.444388 0.300139 O\n0.555612 0.000119 0.199861 O\n0.502430 0.127791 0.599210 O\n0.872209 0.497570 0.900790 O\n0.497570 0.872209 0.400790 O\n0.127791 0.502430 0.099210 O\n0.092217 0.350533 0.602530 O\n0.649467 0.907783 0.897470 O\n0.907783 0.649467 0.397470 O\n0.350533 0.092217 0.102530 O\n",
"nsites": 60,
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"elements": [
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"density": 6.781657532227622,
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"formula_full": "Te12 Pb12 O36",
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{
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{
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"structure_string": "Dy4 Cr8 O8\n1.0\n-4.507898 4.507898 4.649943\n4.507898 -4.507898 4.649943\n4.507898 4.507898 -4.649943\nDy Cr O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Dy\n0.375000 0.125000 0.250000 Dy\n0.875000 0.625000 0.750000 Dy\n0.875000 0.125000 0.250000 Dy\n0.805471 0.489856 0.315615 Cr\n0.174241 0.489856 0.684385 Cr\n0.239856 0.424241 0.184385 Cr\n0.575759 0.760144 0.815615 Cr\n0.944529 0.760144 0.184385 Cr\n0.239856 0.055471 0.815615 Cr\n0.510144 0.825759 0.315615 Cr\n0.510144 0.194529 0.684385 Cr\n0.492223 0.337252 0.154971 O\n0.182281 0.337252 0.845029 O\n0.087252 0.432281 0.345029 O\n0.567719 0.912748 0.654971 O\n0.257777 0.912748 0.345029 O\n0.087252 0.742223 0.654971 O\n0.662748 0.817719 0.154971 O\n0.662748 0.507777 0.845029 O\n",
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{
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}