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{
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"results": [
{
"id": "mp-1209132",
"created_at": "2022-09-04T14:41:18.201641Z",
"structure_string": "Rb4 Tm4 I12\n1.0\n8.243836 0.000000 0.000000\n0.000000 8.641627 0.000000\n0.000000 0.000000 11.937015\nRb Tm I\n4 4 12\ndirect\n0.028167 0.427762 0.250000 Rb\n0.971833 0.572238 0.750000 Rb\n0.528167 0.072238 0.750000 Rb\n0.471833 0.927762 0.250000 Rb\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.500000 0.500000 0.500000 Tm\n0.294932 0.208870 0.038686 I\n0.705068 0.791130 0.961314 I\n0.794932 0.291130 0.961314 I\n0.705068 0.791130 0.538686 I\n0.205068 0.708870 0.038686 I\n0.294932 0.208870 0.461314 I\n0.205068 0.708870 0.461314 I\n0.794932 0.291130 0.538686 I\n0.584584 0.510311 0.250000 I\n0.415416 0.489689 0.750000 I\n0.084584 0.989689 0.750000 I\n0.915416 0.010311 0.250000 I\n",
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"elements": [
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"density": 4.960679236908071,
"density_atomic": 0.023518487899564438,
"volume": 850.3948079234465,
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"formula_full": "Rb4 Tm4 I12",
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"updated_at": "2021-11-28T01:35:29.926000Z",
"spacegroup": 62
},
{
"id": "mp-775267",
"created_at": "2022-09-04T14:41:18.204043Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.951731 0.079183 -0.014304\n3.872462 -7.505958 0.001778\n3.979096 2.175958 -13.977541\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.147948 0.255353 0.331906 Li\n0.149527 0.796021 0.132672 Li\n0.151205 0.295172 0.632377 Li\n0.149528 0.724773 0.460327 Li\n0.149956 0.225400 0.961015 Li\n0.148622 0.757471 0.832975 Li\n0.850393 0.242657 0.167785 Li\n0.853308 0.773697 0.038332 Li\n0.849490 0.275113 0.539138 Li\n0.850614 0.703027 0.367823 Li\n0.849497 0.204363 0.868470 Li\n0.851215 0.743485 0.668082 Li\n0.042942 0.977659 0.325735 Mn\n0.562570 0.221901 0.073652 Mn\n0.437654 0.281138 0.424095 Mn\n0.560532 0.721361 0.575986 Mn\n0.045742 0.478571 0.825881 V\n0.435085 0.781720 0.927080 V\n0.954547 0.521378 0.173732 V\n0.952442 0.024711 0.675345 V\n0.251392 0.085818 0.124714 P\n0.250010 0.022789 0.478094 P\n0.252100 0.519181 0.268300 P\n0.249769 0.022535 0.770652 P\n0.249180 0.587717 0.625842 P\n0.250533 0.521063 0.978490 P\n0.748004 0.481359 0.020254 P\n0.748368 0.416215 0.375736 P\n0.753966 0.971798 0.229470 P\n0.749955 0.477083 0.730573 P\n0.745858 0.979468 0.521199 P\n0.749152 0.916178 0.875806 P\n0.099539 0.258671 0.103761 O\n0.196117 0.067861 0.231750 O\n0.097726 0.614991 0.077108 O\n0.097219 0.117551 0.576407 O\n0.099332 0.473021 0.266678 O\n0.426274 0.091597 0.096763 O\n0.266978 0.183040 0.431748 O\n0.199051 0.713744 0.249954 O\n0.193207 0.220485 0.754449 O\n0.263599 0.499918 0.371455 O\n0.425285 0.387098 0.194115 O\n0.098821 0.762122 0.605278 O\n0.266396 0.927990 0.061480 O\n0.261491 0.430483 0.565228 O\n0.583845 0.100013 0.303773 O\n0.193727 0.572029 0.734217 O\n0.189360 0.929990 0.413460 O\n0.188953 0.427035 0.916090 O\n0.749163 0.991977 0.126186 O\n0.579154 0.615482 0.002795 O\n0.577839 0.114904 0.505222 O\n0.095862 0.979039 0.768873 O\n0.732100 0.323007 0.068198 O\n0.574414 0.407415 0.402352 O\n0.423966 0.594223 0.598346 O\n0.262064 0.681277 0.931829 O\n0.910884 0.015630 0.232238 O\n0.417257 0.885631 0.493096 O\n0.419570 0.387239 0.992903 O\n0.263694 0.999197 0.873273 O\n0.806607 0.575655 0.083188 O\n0.807349 0.071407 0.584379 O\n0.804491 0.430966 0.267365 O\n0.420529 0.895376 0.695444 O\n0.729726 0.578246 0.436875 O\n0.733027 0.074980 0.939083 O\n0.899706 0.247075 0.397197 O\n0.580050 0.606894 0.806384 O\n0.739179 0.495120 0.628208 O\n0.809963 0.775001 0.247600 O\n0.805479 0.279646 0.748789 O\n0.728316 0.820648 0.569895 O\n0.578952 0.906742 0.901128 O\n0.903139 0.522812 0.733142 O\n0.901579 0.879251 0.424754 O\n0.900807 0.385427 0.922143 O\n0.805550 0.933619 0.768061 O\n0.901562 0.742305 0.895803 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8996698429301957,
"density_atomic": 0.08484700880653824,
"volume": 942.8735452820732,
"volume_molar": 7.0976465107110975,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.31015842,
"energy_per_atom": -7.61637698025,
"energy_above_hull": null,
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"energy_uncorrected": -562.86215842,
"band_gap": 0.3627,
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"is_magnetic": true,
"total_magnetization": 24.0006281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.818000Z",
"spacegroup": 1
},
{
"id": "mp-1202203",
"created_at": "2022-09-04T14:41:18.209194Z",
"structure_string": "Cu12 P16 S12 Br12\n1.0\n6.657952 0.000000 0.000000\n0.000000 9.936804 0.000000\n0.000000 0.000000 18.886768\nCu P S Br\n12 16 12 12\ndirect\n0.000140 0.250000 0.633435 Cu\n0.499860 0.250000 0.133435 Cu\n0.999860 0.750000 0.366565 Cu\n0.500140 0.750000 0.866565 Cu\n0.508707 0.519032 0.316821 Cu\n0.991293 0.980968 0.816821 Cu\n0.491293 0.019032 0.683179 Cu\n0.008707 0.480968 0.183179 Cu\n0.491293 0.480968 0.683179 Cu\n0.008707 0.019032 0.183179 Cu\n0.508707 0.980968 0.316821 Cu\n0.991293 0.519032 0.816821 Cu\n0.903048 0.250000 0.522035 P\n0.596952 0.250000 0.022035 P\n0.096952 0.750000 0.477965 P\n0.403048 0.750000 0.977965 P\n0.651335 0.365584 0.386252 P\n0.848665 0.134416 0.886252 P\n0.348665 0.865584 0.613748 P\n0.151335 0.634416 0.113748 P\n0.348665 0.634416 0.613748 P\n0.151335 0.865584 0.113748 P\n0.651335 0.134416 0.386252 P\n0.848665 0.365584 0.886252 P\n0.922310 0.250000 0.348027 P\n0.577690 0.250000 0.848027 P\n0.077690 0.750000 0.651973 P\n0.422310 0.750000 0.151973 P\n0.111933 0.250000 0.436764 S\n0.388067 0.250000 0.936764 S\n0.888067 0.750000 0.563236 S\n0.611933 0.750000 0.063236 S\n0.718138 0.414028 0.492015 S\n0.781862 0.085972 0.992015 S\n0.281862 0.914028 0.507985 S\n0.218138 0.585972 0.007985 S\n0.281862 0.585972 0.507985 S\n0.218138 0.914028 0.007985 S\n0.718138 0.085972 0.492015 S\n0.781862 0.414028 0.992015 S\n0.859788 0.452878 0.695602 Br\n0.640212 0.047122 0.195602 Br\n0.140212 0.952878 0.304398 Br\n0.359788 0.547122 0.804398 Br\n0.140212 0.547122 0.304398 Br\n0.359788 0.952878 0.804398 Br\n0.859788 0.047122 0.695602 Br\n0.640212 0.452878 0.195602 Br\n0.632873 0.750000 0.350458 Br\n0.867127 0.750000 0.850458 Br\n0.367127 0.250000 0.649542 Br\n0.132873 0.250000 0.149542 Br\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"P",
"S",
"Br"
],
"chemical_system": "Br-Cu-P-S",
"density": 3.457572799401172,
"density_atomic": 0.04161580641338025,
"volume": 1249.525228070098,
"volume_molar": 14.470801551171602,
"formula_full": "Cu12 P16 S12 Br12",
"formula_reduced": "Cu3P4(SBr)3",
"formula_anonymous": "A3B3C3D4",
"energy": -231.10660965,
"energy_per_atom": -4.444357877884615,
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"energy_uncorrected": -218.66260965000004,
"band_gap": 1.4822999999999995,
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"updated_at": "2021-11-28T01:35:11.554000Z",
"spacegroup": 62
},
{
"id": "mp-1212486",
"created_at": "2022-09-04T14:41:18.210984Z",
"structure_string": "Hf10 Fe2 Sb4\n1.0\n0.000000 0.000000 5.586499\n-5.449079 5.449079 2.793250\n-5.449079 -5.449079 2.793250\nHf Fe Sb\n10 2 4\ndirect\n0.070292 0.129447 0.729970 Hf\n0.929708 0.870553 0.270030 Hf\n0.800262 0.270030 0.129447 Hf\n0.429708 0.270030 0.870553 Hf\n0.199738 0.729970 0.870553 Hf\n0.570292 0.729970 0.129447 Hf\n0.699738 0.870553 0.729970 Hf\n0.300262 0.129447 0.270030 Hf\n0.250000 0.500000 0.500000 Hf\n0.750000 0.500000 0.500000 Hf\n0.250000 0.000000 0.000000 Fe\n0.750000 0.000000 0.000000 Fe\n0.164017 0.500000 0.171966 Sb\n0.835983 0.500000 0.828034 Sb\n0.335983 0.828034 0.500000 Sb\n0.664017 0.171966 0.500000 Sb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Fe-Hf-Sb",
"density": 11.930867170197603,
"density_atomic": 0.04822853312812639,
"volume": 331.7538179627728,
"volume_molar": 12.486676183995215,
"formula_full": "Hf10 Fe2 Sb4",
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"formula_anonymous": "AB2C5",
"energy": -140.64713093,
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"updated_at": "2021-11-28T01:35:17.296000Z",
"spacegroup": 140
},
{
"id": "mp-1182691",
"created_at": "2022-09-04T14:41:18.221679Z",
"structure_string": "Mg16 Si24 O92\n1.0\n13.569356 0.000000 0.000000\n0.000000 27.886439 0.000000\n0.000000 0.000000 5.284506\nMg Si O\n16 24 92\ndirect\n0.500000 0.522018 0.750000 Mg\n-0.000000 0.977982 0.750000 Mg\n0.500000 0.477982 0.250000 Mg\n-0.000000 0.022018 0.250000 Mg\n0.500000 0.411495 0.750000 Mg\n-0.000000 0.088505 0.750000 Mg\n0.500000 0.588505 0.250000 Mg\n-0.000000 0.911495 0.250000 Mg\n0.500000 0.654865 0.750000 Mg\n-0.000000 0.845135 0.750000 Mg\n0.500000 0.345135 0.250000 Mg\n-0.000000 0.154865 0.250000 Mg\n0.500000 0.301081 0.750000 Mg\n-0.000000 0.198919 0.750000 Mg\n0.500000 0.698919 0.250000 Mg\n-0.000000 0.801081 0.250000 Mg\n0.295378 0.528701 0.085869 Si\n0.704622 0.528701 0.414131 Si\n0.204622 0.971299 0.085869 Si\n0.795378 0.971299 0.414131 Si\n0.704622 0.471299 0.914131 Si\n0.295378 0.471299 0.585869 Si\n0.795378 0.028701 0.914131 Si\n0.204622 0.028701 0.585869 Si\n0.293746 0.640593 0.078236 Si\n0.706254 0.640593 0.421764 Si\n0.206254 0.859407 0.078236 Si\n0.793746 0.859407 0.421764 Si\n0.706254 0.359407 0.921764 Si\n0.293746 0.359407 0.578236 Si\n0.793746 0.140593 0.921764 Si\n0.206254 0.140593 0.578236 Si\n0.292109 0.695755 0.569554 Si\n0.707891 0.695755 0.930446 Si\n0.207891 0.804245 0.569554 Si\n0.792109 0.804245 0.930446 Si\n0.707891 0.304245 0.430446 Si\n0.292109 0.304245 0.069554 Si\n0.792109 0.195755 0.430446 Si\n0.207891 0.195755 0.069554 Si\n0.500000 0.203718 0.750000 O\n-0.000000 0.296282 0.750000 O\n0.500000 0.796282 0.250000 O\n-0.000000 0.703718 0.250000 O\n0.500000 0.985287 0.750000 O\n-0.000000 0.514713 0.750000 O\n0.500000 0.014713 0.250000 O\n-0.000000 0.485287 0.250000 O\n0.250000 0.750000 0.579357 O\n0.750000 0.750000 0.920643 O\n0.750000 0.250000 0.420643 O\n0.250000 0.250000 0.079357 O\n0.416870 0.529108 0.096689 O\n0.583130 0.529108 0.403311 O\n0.083130 0.970892 0.096689 O\n0.916870 0.970892 0.403311 O\n0.583130 0.470892 0.903311 O\n0.416870 0.470892 0.596689 O\n0.916870 0.029108 0.903311 O\n0.083130 0.029108 0.596689 O\n0.414793 0.644491 0.093766 O\n0.585207 0.644491 0.406234 O\n0.085207 0.855509 0.093766 O\n0.914793 0.855509 0.406234 O\n0.585207 0.355509 0.906234 O\n0.414793 0.355509 0.593766 O\n0.914793 0.144491 0.906234 O\n0.085207 0.144491 0.593766 O\n0.411708 0.697107 0.555125 O\n0.588292 0.697107 0.944875 O\n0.088292 0.802893 0.555125 O\n0.911708 0.802893 0.944875 O\n0.588292 0.302893 0.444875 O\n0.411708 0.302893 0.055125 O\n0.911708 0.197107 0.444875 O\n0.088292 0.197107 0.055125 O\n0.255179 0.500370 0.834994 O\n0.744821 0.500370 0.665006 O\n0.244821 0.999630 0.834994 O\n0.755179 0.999630 0.665006 O\n0.744821 0.499630 0.165006 O\n0.255179 0.499630 0.334994 O\n0.755179 0.000370 0.165006 O\n0.244821 0.000370 0.334994 O\n0.257359 0.584342 0.085244 O\n0.742641 0.584342 0.414756 O\n0.242641 0.915658 0.085244 O\n0.757359 0.915658 0.414756 O\n0.742641 0.415658 0.914756 O\n0.257359 0.415658 0.585244 O\n0.757359 0.084342 0.914756 O\n0.242641 0.084342 0.585244 O\n0.254309 0.666226 0.819927 O\n0.745691 0.666226 0.680073 O\n0.245691 0.833774 0.819927 O\n0.754309 0.833774 0.680073 O\n0.745691 0.333774 0.180073 O\n0.254309 0.333774 0.319927 O\n0.754309 0.166226 0.180073 O\n0.245691 0.166226 0.319927 O\n0.245166 0.668314 0.321453 O\n0.754834 0.668314 0.178547 O\n0.254834 0.831686 0.321453 O\n0.745166 0.831686 0.178547 O\n0.754834 0.331686 0.678547 O\n0.245166 0.331686 0.821453 O\n0.745166 0.168314 0.678547 O\n0.254834 0.168314 0.821453 O\n0.454901 0.587643 0.661963 O\n0.545099 0.587643 0.838037 O\n0.045099 0.912357 0.661963 O\n0.954901 0.912357 0.838037 O\n0.545099 0.412357 0.338037 O\n0.454901 0.412357 0.161963 O\n0.954901 0.087643 0.338037 O\n0.045099 0.087643 0.161963 O\n0.446793 0.770574 0.092876 O\n0.553207 0.770574 0.407124 O\n0.053207 0.729426 0.092876 O\n0.946793 0.729426 0.407124 O\n0.553207 0.229426 0.907124 O\n0.446793 0.229426 0.592876 O\n0.946793 0.270574 0.907124 O\n0.053207 0.270574 0.592876 O\n0.471988 0.919014 0.341985 O\n0.528012 0.919014 0.158015 O\n0.028012 0.580986 0.341985 O\n0.971988 0.580986 0.158015 O\n0.528012 0.080986 0.658015 O\n0.471988 0.080986 0.841985 O\n0.971988 0.419014 0.658015 O\n0.028012 0.419014 0.841985 O\n",
"nsites": 132,
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"volume": 1999.6624519468849,
"volume_molar": 9.122915725841573,
"formula_full": "Mg16 Si24 O92",
"formula_reduced": "Mg4Si6O23",
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"energy": -880.30288791,
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"updated_at": "2021-11-28T01:35:17.004000Z",
"spacegroup": 52
},
{
"id": "mp-314",
"created_at": "2022-09-04T14:41:20.004201Z",
"structure_string": "Th6 Ge4\n1.0\n8.017740 0.000000 0.000000\n0.000000 8.017740 0.000000\n0.000000 0.000000 4.139799\nTh Ge\n6 4\ndirect\n0.823085 0.676915 0.500000 Th\n0.323085 0.823085 0.500000 Th\n0.176915 0.323085 0.500000 Th\n0.676915 0.176915 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 Th\n0.121029 0.621029 0.000000 Ge\n0.621029 0.878971 0.000000 Ge\n0.378971 0.121029 0.000000 Ge\n0.878971 0.378971 0.000000 Ge\n",
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{
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],
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{
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],
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{
"id": "mp-1192294",
"created_at": "2022-09-04T14:41:19.280818Z",
"structure_string": "Tm6 Ga4 Ni12\n1.0\n-4.406860 4.406860 4.406860\n4.406860 -4.406860 4.406860\n4.406860 4.406860 -4.406860\nTm Ga Ni\n6 4 12\ndirect\n0.709694 0.709694 0.000000 Tm\n0.290306 0.000000 0.290306 Tm\n0.000000 0.290306 0.290306 Tm\n0.290306 0.290306 0.000000 Tm\n0.709694 0.000000 0.709694 Tm\n0.000000 0.709694 0.709694 Tm\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.338619 0.338619 0.677237 Ni\n0.661381 0.000000 0.338619 Ni\n0.000000 0.661381 0.338619 Ni\n0.661381 0.338619 0.000000 Ni\n0.338619 0.677237 0.338619 Ni\n0.000000 0.338619 0.661381 Ni\n0.338619 0.661381 0.000000 Ni\n0.338619 0.000000 0.661381 Ni\n0.677237 0.338619 0.338619 Ni\n0.661381 0.661381 0.322763 Ni\n0.661381 0.322763 0.661381 Ni\n0.322763 0.661381 0.661381 Ni\n",
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"density": 9.685896873064788,
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"formula_full": "Tm6 Ga4 Ni12",
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{
"id": "mp-768752",
"created_at": "2022-09-04T14:41:19.285992Z",
"structure_string": "Li6 Mn4 P4 C4 O28\n1.0\n6.480901 0.000000 0.000000\n-0.039622 8.318080 0.000000\n-0.051874 -0.774851 10.091431\nLi Mn P C O\n6 4 4 4 28\ndirect\n0.977316 0.259730 0.870572 Li\n0.519272 0.255711 0.876072 Li\n0.555173 0.277976 0.380187 Li\n0.031388 0.728923 0.635304 Li\n0.466162 0.736301 0.116916 Li\n0.247702 0.902483 0.382864 Li\n0.250813 0.329720 0.597999 Mn\n0.244449 0.331726 0.103905 Mn\n0.748973 0.670133 0.898360 Mn\n0.749838 0.671284 0.396882 Mn\n0.757367 0.419986 0.637485 P\n0.740529 0.422595 0.133396 P\n0.244787 0.578698 0.861774 P\n0.256134 0.579598 0.360454 P\n0.247006 0.042946 0.644996 C\n0.260710 0.052190 0.149022 C\n0.751543 0.952874 0.858194 C\n0.741010 0.953525 0.353956 C\n0.257015 0.086377 0.523344 O\n0.750331 0.099648 0.836203 O\n0.242967 0.099251 0.028841 O\n0.259314 0.170922 0.734069 O\n0.722529 0.096252 0.329985 O\n0.261222 0.175535 0.239729 O\n0.942863 0.310066 0.606365 O\n0.565815 0.323475 0.585608 O\n0.933393 0.327688 0.085430 O\n0.557928 0.313469 0.082044 O\n0.245102 0.409701 0.921762 O\n0.741853 0.454765 0.793096 O\n0.267398 0.419672 0.426750 O\n0.728648 0.457528 0.286957 O\n0.240724 0.541554 0.708627 O\n0.778989 0.583042 0.574766 O\n0.261408 0.538760 0.207600 O\n0.727361 0.588385 0.073980 O\n0.055987 0.678854 0.905476 O\n0.434174 0.679479 0.911321 O\n0.436264 0.696634 0.399095 O\n0.068525 0.685748 0.403567 O\n0.765836 0.834326 0.764765 O\n0.225076 0.903743 0.676201 O\n0.736609 0.831481 0.261663 O\n0.737535 0.899478 0.975768 O\n0.276102 0.910563 0.180846 O\n0.765046 0.900982 0.472634 O\n",
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"formula_full": "Li6 Mn4 P4 C4 O28",
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{
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"structure_string": "Mn2 In1 N2\n1.0\n3.211327 -0.008157 -0.004636\n-1.612729 2.793328 0.000000\n-0.009059 -0.005230 7.406394\nMn In N\n2 1 2\ndirect\n0.667144 0.333572 0.114316 Mn\n0.332856 0.666428 0.885684 Mn\n0.000000 0.000000 0.500000 In\n0.664092 0.332046 0.848104 N\n0.335908 0.667954 0.151896 N\n",
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{
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"created_at": "2022-09-04T14:41:14.940418Z",
"structure_string": "Li5 Ti2 Fe3 O10\n1.0\n5.194251 0.000000 0.000000\n0.884733 5.140348 0.000000\n2.538693 2.185210 7.173270\nLi Ti Fe O\n5 2 3 10\ndirect\n0.491213 0.774869 0.407499 Li\n0.509217 0.601617 0.793893 Li\n0.998833 0.505603 0.496940 Li\n0.501981 0.215807 0.596321 Li\n0.488087 0.403861 0.209999 Li\n0.016392 0.902580 0.690777 Ti\n0.975738 0.110349 0.310828 Ti\n0.495549 0.994552 0.005578 Fe\n0.997471 0.698248 0.107655 Fe\n0.001059 0.307691 0.895591 Fe\n0.233553 0.969414 0.836229 O\n0.778834 0.868960 0.544052 O\n0.770248 0.652414 0.930899 O\n0.238234 0.776988 0.248904 O\n0.230423 0.567987 0.666191 O\n0.756304 0.423438 0.351725 O\n0.764852 0.221919 0.762556 O\n0.224763 0.337420 0.061966 O\n0.218120 0.132595 0.458739 O\n0.769292 0.063610 0.152326 O\n",
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],
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"formula_full": "Li5 Ti2 Fe3 O10",
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]
}