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{
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{
"id": "mp-9317",
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{
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"structure_string": "Ca8 Si12 O44\n1.0\n0.000000 5.551508 22.727574\n3.764568 0.000000 22.727574\n3.764568 5.551508 0.000000\nCa Si O\n8 12 44\ndirect\n0.356406 0.346023 0.150611 Ca\n0.150611 0.146961 0.356406 Ca\n0.903977 0.893594 0.103039 Ca\n0.103039 0.099389 0.903977 Ca\n0.850315 0.857543 0.638919 Ca\n0.638919 0.653224 0.850315 Ca\n0.392457 0.399685 0.596776 Ca\n0.596776 0.611081 0.392457 Ca\n0.867576 0.789571 0.126752 Si\n0.126752 0.216101 0.867576 Si\n0.460429 0.382424 0.033899 Si\n0.033899 0.123248 0.460429 Si\n0.455086 0.114556 0.386090 Si\n0.386090 0.044268 0.455086 Si\n0.135444 0.794914 0.205732 Si\n0.205732 0.863910 0.135444 Si\n0.283492 0.372091 0.711243 Si\n0.711243 0.633174 0.283492 Si\n0.877909 0.966508 0.616826 Si\n0.616826 0.538757 0.877909 Si\n0.739262 0.961446 0.026827 O\n0.026827 0.272466 0.739262 O\n0.288554 0.510738 0.977534 O\n0.977534 0.223173 0.288554 O\n0.230238 0.469401 0.537185 O\n0.537185 0.763176 0.230238 O\n0.780599 0.019762 0.486824 O\n0.486824 0.712815 0.780599 O\n0.525852 0.278588 0.211064 O\n0.211064 0.984496 0.525852 O\n0.971412 0.724148 0.265504 O\n0.265504 0.038936 0.971412 O\n0.019973 0.786519 0.717708 O\n0.717708 0.475800 0.019973 O\n0.463481 0.230027 0.774200 O\n0.774200 0.532292 0.463481 O\n0.441637 0.058363 0.441637 O\n0.191637 0.808363 0.191637 O\n0.059732 0.573778 0.927430 O\n0.927430 0.439060 0.059732 O\n0.676222 0.190268 0.810940 O\n0.810940 0.322570 0.676222 O\n0.711515 0.885826 0.270405 O\n0.270405 0.132254 0.711515 O\n0.364174 0.538485 0.117746 O\n0.117746 0.979595 0.364174 O\n0.361240 0.233932 0.618213 O\n0.618213 0.786616 0.361240 O\n0.016068 0.888760 0.463384 O\n0.463384 0.631787 0.016068 O\n0.325662 0.264349 0.232754 O\n0.232754 0.177235 0.325662 O\n0.985651 0.924338 0.072765 O\n0.072765 0.017246 0.985651 O\n0.809068 0.788112 0.691918 O\n0.691918 0.710903 0.809068 O\n0.461888 0.440932 0.539097 O\n0.539097 0.558082 0.461888 O\n0.015036 0.484964 0.015036 O\n0.765036 0.234964 0.765036 O\n0.024163 0.479559 0.319630 O\n0.319630 0.176648 0.024163 O\n0.770441 0.225837 0.073352 O\n0.073352 0.930370 0.770441 O\n",
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"elements": [
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"chemical_system": "Ca-O-Si",
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"volume": 949.9684730035142,
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"formula_full": "Ca8 Si12 O44",
"formula_reduced": "Ca2Si3O11",
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"energy": -452.69815354,
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"spacegroup": 43
},
{
"id": "mp-1189549",
"created_at": "2022-09-04T14:41:34.348025Z",
"structure_string": "Li4 H8 N4\n1.0\n0.000000 -3.425901 -3.454430\n0.000000 -3.425901 3.454430\n-5.363360 3.425901 0.000000\nLi H N\n4 8 4\ndirect\n0.992531 0.742531 0.485062 Li\n0.757469 0.507469 0.014938 Li\n0.007469 0.257469 0.514938 Li\n0.242531 0.492531 0.985062 Li\n0.598926 0.014855 0.168448 H\n0.069522 0.153593 0.168448 H\n0.346407 0.430478 0.331552 H\n0.485145 0.901074 0.331552 H\n0.401074 0.985145 0.831552 H\n0.930478 0.846407 0.831552 H\n0.653593 0.569522 0.668448 H\n0.514855 0.098926 0.668448 H\n0.635524 0.864476 0.250000 N\n0.114476 0.385524 0.250000 N\n0.364476 0.135524 0.750000 N\n0.885524 0.614476 0.750000 N\n",
"nsites": 16,
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"elements": [
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"density": 1.201518699198145,
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"volume": 126.94574532861601,
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"formula_full": "Li4 H8 N4",
"formula_reduced": "LiH2N",
"formula_anonymous": "ABC2",
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"spacegroup": 70
},
{
"id": "mp-1219062",
"created_at": "2022-09-04T14:41:34.393131Z",
"structure_string": "Sm1 V2 Fe5 Co5\n1.0\n0.000000 0.000000 4.685457\n-4.234492 4.224960 2.342728\n-4.234492 -4.224960 -2.342728\nSm V Fe Co\n1 2 5 5\ndirect\n0.000000 0.998754 0.998754 Sm\n0.000000 0.359352 0.359352 V\n0.000000 0.641124 0.641124 V\n0.501171 0.998710 0.501431 Fe\n0.001551 0.998710 0.501431 Fe\n0.498829 0.501431 0.998710 Fe\n0.998449 0.501431 0.998710 Fe\n0.500000 0.227956 0.227956 Fe\n0.727815 0.773037 0.228666 Co\n0.272185 0.228666 0.773037 Co\n0.500000 0.773327 0.773327 Co\n0.640504 0.358247 0.639255 Co\n0.359496 0.639255 0.358247 Co\n",
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"volume": 167.6508928026172,
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"formula_full": "Sm1 V2 Fe5 Co5",
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"updated_at": "2021-11-28T01:35:29.062000Z",
"spacegroup": 44
},
{
"id": "mp-1175264",
"created_at": "2022-09-04T14:41:34.408087Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.977173 0.000000 0.000000\n-0.923695 7.760545 0.000000\n-0.309714 -3.673911 9.495245\nLi Mn Co O\n7 4 1 12\ndirect\n0.202890 0.350486 0.912686 Li\n0.849283 0.677846 0.597590 Li\n0.506589 0.000987 0.250733 Li\n0.819368 0.653936 0.066844 Li\n0.464933 0.982391 0.752083 Li\n0.156291 0.332765 0.417809 Li\n0.332788 0.664833 0.832242 Li\n0.982930 0.987218 0.993267 Mn\n0.680100 0.341625 0.671156 Mn\n0.337411 0.671966 0.335840 Mn\n0.653358 0.331546 0.167404 Mn\n0.020387 0.004777 0.500381 Co\n0.538317 0.149022 0.969805 O\n0.221526 0.477130 0.629750 O\n0.953792 0.840334 0.304977 O\n0.276582 0.502681 0.133215 O\n0.923620 0.848420 0.804582 O\n0.622678 0.164489 0.470617 O\n0.740965 0.480657 0.860354 O\n0.398753 0.840073 0.535613 O\n0.039628 0.163969 0.196628 O\n0.441385 0.852582 0.035412 O\n0.124170 0.180751 0.693463 O\n0.712254 0.499517 0.367550 O\n",
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"volume": 219.3827460468457,
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"formula_full": "Li7 Mn4 Co1 O12",
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"spacegroup": 1
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{
"id": "mp-759656",
"created_at": "2022-09-04T14:41:34.439766Z",
"structure_string": "Li6 Mn2 P4 H2 O16\n1.0\n8.423452 0.000000 0.000000\n0.000000 4.959883 0.000000\n0.000000 1.840577 7.549177\nLi Mn P H O\n6 2 4 2 16\ndirect\n0.793529 0.080871 0.683870 Li\n0.640043 0.135172 0.388052 Li\n0.140043 0.864828 0.611948 Li\n0.293529 0.919129 0.316130 Li\n0.846524 0.609858 0.944278 Li\n0.346524 0.390142 0.055722 Li\n0.496540 0.750483 0.748107 Mn\n0.996540 0.249517 0.251893 Mn\n0.642546 0.115652 0.026211 P\n0.142546 0.884348 0.973789 P\n0.857655 0.622677 0.529232 P\n0.357655 0.377323 0.470768 P\n0.499624 0.702999 0.242328 H\n0.999624 0.297001 0.757672 H\n0.480548 0.174190 0.573190 O\n0.795142 0.241233 0.086016 O\n0.184817 0.086464 0.093610 O\n0.553715 0.960329 0.199902 O\n0.980548 0.825810 0.426810 O\n0.708492 0.782207 0.564902 O\n0.053715 0.039671 0.800098 O\n0.684817 0.913536 0.906390 O\n0.322159 0.627019 0.552646 O\n0.928104 0.493519 0.723218 O\n0.295142 0.758767 0.913984 O\n0.034090 0.651432 0.077171 O\n0.428104 0.506481 0.276782 O\n0.822159 0.372981 0.447354 O\n0.208492 0.217793 0.435098 O\n0.534090 0.348568 0.922829 O\n",
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"volume": 315.3996052458382,
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"formula_full": "Li6 Mn2 P4 H2 O16",
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"spacegroup": 4
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{
"id": "mp-606503",
"created_at": "2022-09-04T14:41:34.278904Z",
"structure_string": "Ca12 In4 Au12\n1.0\n4.631637 0.000000 0.000000\n0.000000 9.053684 0.000000\n0.000000 0.000000 16.795751\nCa In Au\n12 4 12\ndirect\n0.750000 0.025415 0.844679 Ca\n0.750000 0.474585 0.344679 Ca\n0.250000 0.974585 0.155321 Ca\n0.750000 0.250478 0.555482 Ca\n0.250000 0.750478 0.944518 Ca\n0.750000 0.249522 0.055482 Ca\n0.250000 0.130479 0.366414 Ca\n0.250000 0.749522 0.444518 Ca\n0.750000 0.869521 0.633586 Ca\n0.750000 0.630479 0.133586 Ca\n0.250000 0.369521 0.866414 Ca\n0.250000 0.525415 0.655321 Ca\n0.750000 0.636258 0.793014 In\n0.250000 0.363742 0.206986 In\n0.250000 0.136258 0.706986 In\n0.750000 0.863742 0.293014 In\n0.750000 0.174083 0.238215 Au\n0.250000 0.466475 0.047536 Au\n0.750000 0.325917 0.738215 Au\n0.250000 0.085423 0.970215 Au\n0.250000 0.033525 0.547536 Au\n0.250000 0.825917 0.761785 Au\n0.750000 0.533525 0.952464 Au\n0.750000 0.585423 0.529785 Au\n0.750000 0.966475 0.452464 Au\n0.250000 0.674083 0.261785 Au\n0.250000 0.414577 0.470215 Au\n0.750000 0.914577 0.029785 Au\n",
"nsites": 28,
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"elements": [
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"volume": 704.3025721296192,
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"formula_full": "Ca12 In4 Au12",
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"energy": -95.42120896,
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"spacegroup": 62
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{
"id": "mp-1202402",
"created_at": "2022-09-04T14:41:34.320276Z",
"structure_string": "Ba4 P12 N4 O44\n1.0\n12.338842 0.000000 0.000000\n0.000000 7.256810 0.000000\n0.000000 4.988494 12.209736\nBa P N O\n4 12 4 44\ndirect\n0.551496 0.586764 0.149460 Ba\n0.948504 0.586764 0.649460 Ba\n0.448504 0.413236 0.850540 Ba\n0.051496 0.413236 0.350540 Ba\n0.664279 0.159325 0.064578 P\n0.835721 0.159325 0.564578 P\n0.335721 0.840675 0.935422 P\n0.164279 0.840675 0.435422 P\n0.848955 0.348245 0.918688 P\n0.651045 0.348245 0.418688 P\n0.151045 0.651755 0.081312 P\n0.348955 0.651755 0.581312 P\n0.830230 0.364006 0.135778 P\n0.669770 0.364006 0.635778 P\n0.169770 0.635994 0.864222 P\n0.330230 0.635994 0.364222 P\n0.746820 0.759533 0.853703 N\n0.753180 0.759533 0.353703 N\n0.253180 0.240467 0.146297 N\n0.246820 0.240467 0.646297 N\n0.897260 0.362767 0.026586 O\n0.602740 0.362767 0.526586 O\n0.102740 0.637233 0.973414 O\n0.397260 0.637233 0.473414 O\n0.748756 0.173135 0.155721 O\n0.751244 0.173135 0.655721 O\n0.251244 0.826865 0.844279 O\n0.248756 0.826865 0.344279 O\n0.744869 0.209401 0.957639 O\n0.755131 0.209401 0.457639 O\n0.255131 0.790599 0.042361 O\n0.244869 0.790599 0.542361 O\n0.627787 0.949915 0.097379 O\n0.872213 0.949915 0.597379 O\n0.372213 0.050085 0.902621 O\n0.127787 0.050085 0.402621 O\n0.581636 0.324965 0.034753 O\n0.918364 0.324965 0.534753 O\n0.418364 0.675035 0.965247 O\n0.081636 0.675035 0.465247 O\n0.812985 0.560894 0.835359 O\n0.687015 0.560894 0.335359 O\n0.187015 0.439106 0.164641 O\n0.312985 0.439106 0.664641 O\n0.926029 0.273308 0.856866 O\n0.573971 0.273308 0.356866 O\n0.073971 0.726692 0.143134 O\n0.426029 0.726692 0.643134 O\n0.762863 0.548624 0.101769 O\n0.737137 0.548624 0.601769 O\n0.237137 0.451376 0.898231 O\n0.262863 0.451376 0.398231 O\n0.909355 0.307787 0.227232 O\n0.590645 0.307787 0.727232 O\n0.090645 0.692213 0.772768 O\n0.409355 0.692213 0.272768 O\n0.691659 0.853487 0.383045 O\n0.808341 0.853487 0.883045 O\n0.308341 0.146513 0.616955 O\n0.191659 0.146513 0.116955 O\n0.656002 0.765202 0.823128 O\n0.843998 0.765202 0.323128 O\n0.343998 0.234798 0.176872 O\n0.156002 0.234798 0.676872 O\n",
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"formula_full": "Ba4 P12 N4 O44",
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