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{
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{
"id": "mp-5299",
"created_at": "2022-09-04T14:40:59.487519Z",
"structure_string": "La8 Ru4 O20\n1.0\n5.914876 0.000000 0.000000\n0.000000 7.933665 0.000000\n0.000000 1.683894 9.153107\nLa Ru O\n8 4 20\ndirect\n0.261825 0.378528 0.444632 La\n0.761825 0.121472 0.555368 La\n0.738175 0.621472 0.555368 La\n0.238175 0.878528 0.444632 La\n0.748971 0.964738 0.176723 La\n0.248971 0.535262 0.823277 La\n0.251029 0.035262 0.823277 La\n0.751029 0.464738 0.176723 La\n0.254584 0.212244 0.145096 Ru\n0.754584 0.287756 0.854904 Ru\n0.745416 0.787756 0.854904 Ru\n0.245416 0.712244 0.145096 Ru\n0.839579 0.897654 0.425740 O\n0.339579 0.602346 0.574260 O\n0.160421 0.102346 0.574260 O\n0.660421 0.397654 0.425740 O\n0.838380 0.038049 0.851761 O\n0.338380 0.461951 0.148239 O\n0.161620 0.961951 0.148239 O\n0.661620 0.538049 0.851761 O\n0.546586 0.203795 0.026081 O\n0.046586 0.296205 0.973919 O\n0.453414 0.796205 0.973919 O\n0.953414 0.703795 0.026081 O\n0.512490 0.726825 0.272137 O\n0.012490 0.773175 0.727863 O\n0.487510 0.273175 0.727863 O\n0.987510 0.226825 0.272137 O\n0.040731 0.624297 0.315326 O\n0.540731 0.875703 0.684674 O\n0.959269 0.375703 0.684674 O\n0.459269 0.124297 0.315326 O\n",
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"elements": [
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],
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"density": 7.09607548440628,
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"volume": 429.5246000950256,
"volume_molar": 8.08330500517173,
"formula_full": "La8 Ru4 O20",
"formula_reduced": "La2RuO5",
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"updated_at": "2021-11-28T01:35:22.477000Z",
"spacegroup": 14
},
{
"id": "mp-1208833",
"created_at": "2022-09-04T14:40:59.686897Z",
"structure_string": "Sr2 La2 Tl2 Cu3 O10\n1.0\n3.963676 0.000000 0.000000\n0.000000 3.963676 0.000000\n-1.981838 -1.981838 17.735726\nSr La Tl Cu O\n2 2 2 3 10\ndirect\n0.353234 0.353234 0.706468 Sr\n0.646766 0.646766 0.293532 Sr\n0.450755 0.450755 0.901511 La\n0.549245 0.549245 0.098489 La\n0.218582 0.218582 0.437164 Tl\n0.781418 0.781418 0.562836 Tl\n0.095568 0.095568 0.191136 Cu\n0.904432 0.904432 0.808864 Cu\n0.000000 0.000000 0.000000 Cu\n0.091147 0.591147 0.182293 O\n0.908853 0.408853 0.817707 O\n0.591147 0.091147 0.182293 O\n0.408853 0.908853 0.817707 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.279795 0.279795 0.559589 O\n0.720205 0.720205 0.440411 O\n0.158407 0.158407 0.316814 O\n0.841593 0.841593 0.683186 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Cu-La-O-Sr-Tl",
"density": 7.225493351525544,
"density_atomic": 0.0681880602411705,
"volume": 278.6411570119457,
"volume_molar": 8.831664573974727,
"formula_full": "Sr2 La2 Tl2 Cu3 O10",
"formula_reduced": "Sr2La2Tl2Cu3O10",
"formula_anonymous": "A2B2C2D3E10",
"energy": -120.14216115,
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"updated_at": "2021-11-28T01:35:00.168000Z",
"spacegroup": 139
},
{
"id": "mp-1113777",
"created_at": "2022-09-04T14:40:59.719896Z",
"structure_string": "Rb2 Hg1 Pd1 F6\n1.0\n0.000000 4.505824 4.505824\n4.505824 0.000000 4.505824\n4.505824 4.505824 0.000000\nRb Hg Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pd\n0.757350 0.242650 0.242650 F\n0.242650 0.242650 0.757350 F\n0.242650 0.757350 0.757350 F\n0.242650 0.757350 0.242650 F\n0.757350 0.242650 0.757350 F\n0.757350 0.757350 0.242650 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Hg",
"Pd",
"F"
],
"chemical_system": "F-Hg-Pd-Rb",
"density": 5.372435343407918,
"density_atomic": 0.05465719406112147,
"volume": 182.9585322074402,
"volume_molar": 11.018020341961982,
"formula_full": "Rb2 Hg1 Pd1 F6",
"formula_reduced": "Rb2HgPdF6",
"formula_anonymous": "ABC2D6",
"energy": -40.4450636,
"energy_per_atom": -4.04450636,
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"updated_at": "2021-11-28T01:35:09.384000Z",
"spacegroup": 225
},
{
"id": "mp-30504",
"created_at": "2022-09-04T14:40:59.721143Z",
"structure_string": "Ce1 Mg2 Cu1\n1.0\n0.000000 3.498245 3.498245\n3.498245 0.000000 3.498245\n3.498245 3.498245 0.000000\nCe Mg Cu\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 4,
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"elements": [
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"Mg",
"Cu"
],
"chemical_system": "Ce-Cu-Mg",
"density": 4.892574932710212,
"density_atomic": 0.04671747151298674,
"volume": 85.6210721697141,
"volume_molar": 12.890553715703422,
"formula_full": "Ce1 Mg2 Cu1",
"formula_reduced": "CeMg2Cu",
"formula_anonymous": "ABC2",
"energy": -12.68652577,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:00.014000Z",
"spacegroup": 225
},
{
"id": "mp-684539",
"created_at": "2022-09-04T14:40:59.735910Z",
"structure_string": "Li12 Sb8 P12 O48\n1.0\n9.171822 0.000000 0.000000\n0.000000 9.128596 0.000000\n0.000000 8.773198 13.307290\nLi Sb P O\n12 8 12 48\ndirect\n0.262720 0.400383 0.314210 Li\n0.737280 0.599617 0.685790 Li\n0.758628 0.995353 0.313078 Li\n0.241372 0.004647 0.686922 Li\n0.258628 0.004647 0.186922 Li\n0.906552 0.778846 0.281808 Li\n0.406552 0.221154 0.218192 Li\n0.741372 0.995353 0.813078 Li\n0.593448 0.778846 0.781808 Li\n0.237280 0.400383 0.814210 Li\n0.762720 0.599617 0.185790 Li\n0.093448 0.221154 0.718192 Li\n0.551258 0.341724 0.900383 Sb\n0.945744 0.171127 0.087026 Sb\n0.948742 0.341724 0.400383 Sb\n0.054256 0.828873 0.912974 Sb\n0.445744 0.828873 0.412974 Sb\n0.051258 0.658276 0.599617 Sb\n0.554256 0.171127 0.587026 Sb\n0.448742 0.658276 0.099617 Sb\n0.099810 0.052180 0.345061 P\n0.417482 0.734038 0.660717 P\n0.082518 0.734038 0.160717 P\n0.599810 0.947820 0.154939 P\n0.582518 0.265962 0.339283 P\n0.244666 0.419989 0.509162 P\n0.755334 0.580011 0.490838 P\n0.255334 0.419989 0.009162 P\n0.917482 0.265962 0.839283 P\n0.744666 0.580011 0.990838 P\n0.400190 0.052180 0.845061 P\n0.900190 0.947820 0.654939 P\n0.868294 0.580962 0.419442 O\n0.848084 0.421371 0.040315 O\n0.336371 0.245827 0.574268 O\n0.330567 0.408922 0.924836 O\n0.460642 0.791571 0.552019 O\n0.955105 0.619025 0.231845 O\n0.387312 0.894944 0.957639 O\n0.631706 0.580962 0.919442 O\n0.092138 0.227770 0.342547 O\n0.163629 0.245827 0.074268 O\n0.257672 0.062656 0.790244 O\n0.830567 0.591078 0.575164 O\n0.534460 0.030117 0.795078 O\n0.090043 0.898784 0.166193 O\n0.151916 0.578629 0.959685 O\n0.612688 0.105056 0.042361 O\n0.131706 0.419038 0.580558 O\n0.044895 0.380975 0.768155 O\n0.465540 0.969883 0.204922 O\n0.742328 0.937344 0.209756 O\n0.836371 0.754173 0.925732 O\n0.590043 0.101216 0.333807 O\n0.112688 0.894944 0.457639 O\n0.409957 0.898784 0.666193 O\n0.544895 0.619025 0.731845 O\n0.242328 0.062656 0.290244 O\n0.887312 0.105056 0.542361 O\n0.227369 0.632794 0.193497 O\n0.727369 0.367206 0.306503 O\n0.407862 0.227770 0.842547 O\n0.772631 0.367206 0.806503 O\n0.909957 0.101216 0.833807 O\n0.757672 0.937344 0.709756 O\n0.539358 0.208429 0.447981 O\n0.960642 0.208429 0.947981 O\n0.272631 0.632794 0.693497 O\n0.669433 0.591078 0.075164 O\n0.169433 0.408922 0.424837 O\n0.348084 0.578629 0.459685 O\n0.907862 0.772230 0.657453 O\n0.965540 0.030117 0.295078 O\n0.592138 0.772230 0.157453 O\n0.663629 0.754173 0.425732 O\n0.455105 0.380975 0.268155 O\n0.039358 0.791571 0.052019 O\n0.368294 0.419038 0.080558 O\n0.651916 0.421371 0.540315 O\n0.034460 0.969883 0.704922 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.274428646507034,
"density_atomic": 0.07180269759744576,
"volume": 1114.1642678734934,
"volume_molar": 8.387067563620654,
"formula_full": "Li12 Sb8 P12 O48",
"formula_reduced": "Li3Sb2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -556.05761698,
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"updated_at": "2021-11-28T01:35:11.873000Z",
"spacegroup": 14
},
{
"id": "mp-1289193",
"created_at": "2022-09-04T14:40:59.346905Z",
"structure_string": "K4 Co4 O8\n1.0\n4.980217 -0.165053 -2.516717\n1.814733 4.634512 2.528199\n2.961935 -4.463148 6.104342\nK Co O\n4 4 8\ndirect\n0.999451 0.500021 0.247024 K\n0.499987 0.000550 0.752977 K\n0.500731 0.499273 0.999999 K\n0.999817 0.000184 0.499999 K\n0.499471 0.500536 0.499996 Co\n0.001243 0.501610 0.747105 Co\n0.498399 0.998769 0.252887 Co\n0.999107 0.000900 0.999993 Co\n0.314860 0.543330 0.690363 O\n0.822440 0.043211 0.196429 O\n0.456644 0.685152 0.309652 O\n0.956768 0.177568 0.803579 O\n0.308680 0.079641 0.066882 O\n0.799501 0.577425 0.572049 O\n0.920353 0.691323 0.933117 O\n0.422551 0.200507 0.427948 O\n",
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"elements": [
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"Co",
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],
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"density": 3.4189957342525976,
"density_atomic": 0.06333808156514309,
"volume": 252.6126400520046,
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"formula_full": "K4 Co4 O8",
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"updated_at": "2021-11-28T01:35:08.424000Z",
"spacegroup": 5
},
{
"id": "mp-707409",
"created_at": "2022-09-04T14:40:59.351237Z",
"structure_string": "Ca24 Bi36 O75\n1.0\n14.340285 0.320785 -4.470890\n7.326040 7.846692 -2.296732\n0.853417 -0.174073 22.701861\nCa Bi O\n24 36 75\ndirect\n0.142377 0.323251 0.841355 Ca\n0.132259 0.312482 0.502403 Ca\n0.534297 0.222788 0.804468 Ca\n0.168349 0.750245 0.844068 Ca\n0.171769 0.381688 0.145678 Ca\n0.270284 0.677897 0.487829 Ca\n0.419544 0.253759 0.506301 Ca\n0.601993 0.497460 0.790931 Ca\n0.305296 0.900393 0.798918 Ca\n0.490272 0.194108 0.178486 Ca\n0.170423 0.701788 0.183792 Ca\n0.655456 0.214829 0.452594 Ca\n0.493726 0.657812 0.492401 Ca\n0.926790 0.244389 0.862309 Ca\n0.623272 0.802768 0.875110 Ca\n0.707257 0.150913 0.113065 Ca\n0.643161 0.508629 0.190216 Ca\n0.924931 0.195020 0.487192 Ca\n0.756489 0.822479 0.489058 Ca\n0.833183 0.837230 0.834870 Ca\n0.953567 0.172445 0.176364 Ca\n0.748330 0.727301 0.204356 Ca\n0.025108 0.733173 0.495841 Ca\n0.908210 0.793988 0.173604 Ca\n0.050404 0.948347 0.631162 Bi\n0.169699 0.018759 0.403064 Bi\n0.117077 0.213400 0.656457 Bi\n0.183488 0.548156 0.951343 Bi\n0.421457 0.899126 0.104836 Bi\n0.085865 0.331586 0.257889 Bi\n0.170325 0.474122 0.753328 Bi\n0.442778 0.005023 0.731552 Bi\n0.337155 0.544725 0.699185 Bi\n0.637193 0.991427 0.662407 Bi\n0.133903 0.255908 0.992616 Bi\n0.192395 0.493575 0.370543 Bi\n0.353002 0.052117 0.398681 Bi\n0.389934 0.498566 0.330284 Bi\n0.552171 0.032242 0.333899 Bi\n0.615370 0.275157 0.604067 Bi\n0.416889 0.731780 0.641103 Bi\n0.618201 0.581055 0.953275 Bi\n0.850867 0.087901 0.928533 Bi\n0.394859 0.537029 0.101845 Bi\n0.106432 -0.011934 0.034622 Bi\n0.689679 0.213122 0.261034 Bi\n0.326116 0.832812 0.257724 Bi\n0.758982 0.516888 0.595813 Bi\n0.862868 0.028227 0.743241 Bi\n0.865290 0.477681 0.762481 Bi\n0.568731 0.231452 0.962723 Bi\n0.325959 0.787502 0.960348 Bi\n0.630449 0.576946 0.361224 Bi\n0.035742 0.916466 0.309301 Bi\n0.893282 0.517878 0.374572 Bi\n0.927685 0.660131 0.628565 Bi\n0.878812 0.472080 0.088691 Bi\n0.572049 0.957532 0.029695 Bi\n0.869400 0.860584 0.350267 Bi\n0.873501 0.784702 0.011482 Bi\n0.215988 0.914937 0.874436 O\n0.039467 0.237917 0.805093 O\n0.189303 0.331355 0.942533 O\n0.268348 0.884098 0.486595 O\n0.013064 0.257711 0.444866 O\n0.072624 0.387245 0.593527 O\n0.301432 0.117367 0.787894 O\n0.212104 0.494528 0.855492 O\n0.126109 0.702032 0.740832 O\n0.359213 0.306607 0.734759 O\n0.276992 0.772551 0.167302 O\n0.608386 0.000825 0.949231 O\n0.200355 0.739860 0.950742 O\n0.030914 0.197361 0.105498 O\n0.252790 0.219997 0.231094 O\n0.344418 0.131694 0.490937 O\n0.222571 0.508548 0.467779 O\n0.136912 0.760925 0.388959 O\n0.142895 0.332455 0.362059 O\n0.699460 0.099016 0.885910 O\n0.427240 0.515518 0.790681 O\n0.007244 0.494104 0.043271 O\n0.492420 0.249820 0.620033 O\n0.144194 0.786184 0.560487 O\n0.703036 0.059689 0.751565 O\n0.228111 0.838166 0.696316 O\n0.732745 0.345372 0.889869 O\n0.510983 0.724941 0.871401 O\n0.554991 0.925489 0.140339 O\n0.289696 0.437196 0.154626 O\n0.005839 0.771797 0.096063 O\n0.271387 0.167088 0.076617 O\n0.627734 0.124541 0.521263 O\n0.468060 0.509359 0.552744 O\n0.533629 0.213516 0.288960 O\n0.221631 0.781348 0.283068 O\n0.506476 0.491998 0.683648 O\n0.424201 0.227721 0.396023 O\n0.465848 0.492665 0.423633 O\n0.557917 0.691693 0.601163 O\n0.725327 0.441340 0.507085 O\n0.940991 0.954019 0.839205 O\n0.793620 0.538210 0.843765 O\n0.802068 0.267758 0.764469 O\n0.484678 0.761110 0.737570 O\n0.719166 0.012946 0.201076 O\n0.543221 0.359363 0.174146 O\n0.490288 0.539281 0.298915 O\n0.982806 0.184008 0.967625 O\n0.693165 0.700849 0.978940 O\n0.513493 0.262647 0.049370 O\n0.513167 0.574197 0.096525 O\n0.797177 0.217374 0.208309 O\n0.573408 0.682826 0.273832 O\n0.878148 0.034947 0.477412 O\n0.703186 0.705053 0.402461 O\n0.836709 0.101849 0.413334 O\n0.470845 0.766285 0.406343 O\n0.951521 0.578014 0.791163 O\n-0.002933 0.168718 0.596429 O\n0.765556 0.697491 0.572170 O\n0.594480 0.951781 0.802385 O\n0.978696 0.747232 0.932052 O\n0.943269 0.937909 0.133743 O\n0.797120 0.477742 0.163226 O\n0.757598 0.099188 0.014775 O\n0.462874 0.844222 0.015869 O\n0.957540 0.586865 0.454529 O\n0.819124 0.712462 0.304498 O\n0.112019 0.109349 0.252892 O\n0.712719 0.973305 0.399400 O\n0.925873 0.775032 0.565422 O\n0.950609 0.548698 0.164762 O\n0.754248 0.877390 0.080243 O\n0.065510 0.711401 0.253339 O\n",
"nsites": 135,
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"elements": [
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