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{
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"results": [
{
"id": "mp-776393",
"created_at": "2022-09-04T14:45:27.876163Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n13.315488 0.000000 0.000000\n0.000000 5.130158 0.000000\n0.000000 4.836924 8.180679\nLi Mn P O\n8 4 8 28\ndirect\n0.820992 0.419432 0.864052 Li\n0.839763 0.023496 0.279101 Li\n0.339763 0.976504 0.220899 Li\n0.320992 0.580568 0.635948 Li\n0.679008 0.419432 0.364052 Li\n0.660237 0.023496 0.779101 Li\n0.160237 0.976504 0.720899 Li\n0.179008 0.580568 0.135948 Li\n0.635799 0.122621 0.149311 Mn\n0.135799 0.877379 0.350689 Mn\n0.864201 0.122621 0.649311 Mn\n0.364201 0.877379 0.850689 Mn\n0.020818 0.598249 0.712017 P\n0.685460 0.721888 0.569607 P\n0.185460 0.278112 0.930393 P\n0.520818 0.401751 0.787983 P\n0.479182 0.598249 0.212017 P\n0.814540 0.721888 0.069607 P\n0.314540 0.278112 0.430393 P\n0.979182 0.401751 0.287983 P\n0.790314 0.424249 0.072942 O\n0.747546 0.769947 0.692387 O\n0.020849 0.205323 0.222971 O\n0.438971 0.520314 0.851229 O\n0.693503 0.002588 0.397871 O\n0.109331 0.762489 0.595459 O\n0.570211 0.703357 0.629327 O\n0.070211 0.296643 0.870673 O\n0.609331 0.237511 0.904541 O\n0.193503 0.997412 0.102129 O\n0.938971 0.479686 0.648771 O\n0.520849 0.794677 0.277029 O\n0.290314 0.575751 0.427058 O\n0.247546 0.230053 0.807613 O\n0.752454 0.769947 0.192387 O\n0.709686 0.424249 0.572942 O\n0.479151 0.205323 0.722971 O\n0.061029 0.520314 0.351229 O\n0.806497 0.002588 0.897871 O\n0.390669 0.762489 0.095459 O\n0.929789 0.703357 0.129327 O\n0.429789 0.296643 0.370673 O\n0.890669 0.237511 0.404541 O\n0.306497 0.997412 0.602129 O\n0.561029 0.479686 0.148771 O\n0.979151 0.794677 0.777029 O\n0.252454 0.230053 0.307613 O\n0.209686 0.575751 0.927058 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.885460041504393,
"density_atomic": 0.08589424313006577,
"volume": 558.8267414769086,
"volume_molar": 7.011111036720988,
"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -359.92758896000004,
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"band_gap": 3.7721,
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"updated_at": "2021-11-28T01:37:00.537000Z",
"spacegroup": 14
},
{
"id": "mp-771037",
"created_at": "2022-09-04T14:47:05.650507Z",
"structure_string": "Li12 Mn4 B4 As4 O28\n1.0\n0.227819 -0.000045 5.074557\n8.479623 0.000607 0.416761\n0.000974 13.690656 -0.000158\nLi Mn B As O\n12 4 4 4 28\ndirect\n0.768414 0.096332 0.125051 Li\n0.768482 0.096254 0.624999 Li\n0.231604 0.903696 0.374943 Li\n0.231542 0.903735 0.874994 Li\n0.248278 0.232728 0.000404 Li\n0.248509 0.232716 0.500383 Li\n0.248530 0.232628 0.249646 Li\n0.248177 0.232753 0.749496 Li\n0.751433 0.767381 0.250352 Li\n0.751843 0.767245 0.750493 Li\n0.751728 0.767288 0.499592 Li\n0.751494 0.767252 0.999607 Li\n0.785762 0.314914 0.874944 Mn\n0.214201 0.685060 0.625062 Mn\n0.786259 0.314930 0.374956 Mn\n0.213759 0.685047 0.125066 Mn\n0.701968 0.038707 0.375002 B\n0.701789 0.038623 0.875010 B\n0.297997 0.961325 0.124997 B\n0.298222 0.961354 0.624983 B\n0.741440 0.417112 0.125022 As\n0.741750 0.417149 0.625006 As\n0.258571 0.582917 0.374986 As\n0.258236 0.582829 0.875000 As\n0.368114 0.110756 0.125023 O\n0.368242 0.110805 0.624975 O\n0.631937 0.889265 0.374966 O\n0.631793 0.889171 0.875012 O\n0.958743 0.085731 0.375003 O\n0.958435 0.085753 0.875020 O\n0.041262 0.914299 0.124999 O\n0.041551 0.914245 0.624978 O\n0.511251 0.171749 0.375010 O\n0.510788 0.171590 0.874981 O\n0.488754 0.828271 0.125000 O\n0.489188 0.828381 0.625014 O\n0.403228 0.465295 0.125059 O\n0.403502 0.465330 0.625054 O\n0.596773 0.534719 0.374941 O\n0.596489 0.534639 0.874939 O\n0.132026 0.401759 0.374950 O\n0.131653 0.401725 0.874945 O\n0.867966 0.598265 0.125050 O\n0.868334 0.598258 0.625053 O\n0.837395 0.293377 0.029920 O\n0.837674 0.293372 0.529924 O\n0.837578 0.293184 0.220048 O\n0.837671 0.293133 0.720018 O\n0.162385 0.706855 0.279963 O\n0.162347 0.706837 0.779985 O\n0.162578 0.706645 0.470093 O\n0.162354 0.706615 0.970084 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Mn",
"B",
"As",
"O"
],
"chemical_system": "As-B-Li-Mn-O",
"density": 3.090366942386614,
"density_atomic": 0.08846342188304475,
"volume": 587.8135719048703,
"volume_molar": 6.80749244355675,
"formula_full": "Li12 Mn4 B4 As4 O28",
"formula_reduced": "Li3MnBAsO7",
"formula_anonymous": "ABCD3E7",
"energy": -359.92848768,
"energy_per_atom": -6.921701686153846,
"energy_above_hull": null,
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"energy_uncorrected": -334.02048768,
"band_gap": 0.9887,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.000193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.061000Z",
"spacegroup": 11
},
{
"id": "mp-24220",
"created_at": "2022-09-04T14:47:22.470830Z",
"structure_string": "Cs4 Fe2 H24 S4 O28\n1.0\n6.464856 0.049899 0.000000\n-2.692493 9.009475 0.000000\n0.000000 0.000000 13.014468\nCs Fe H S O\n4 2 24 4 28\ndirect\n0.352392 0.127322 0.356786 Cs\n0.647609 0.372678 0.856786 Cs\n0.647609 0.872678 0.643213 Cs\n0.352391 0.627322 0.143214 Cs\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.312595 0.525191 0.641370 H\n0.687406 0.974809 0.141371 H\n0.687406 0.474809 0.358630 H\n0.312595 0.025191 0.858630 H\n0.333962 0.399220 0.565575 H\n0.666037 0.100781 0.065576 H\n0.926016 0.218867 0.400915 H\n0.073983 0.281132 0.900915 H\n0.073983 0.781133 0.599085 H\n0.926017 0.718867 0.099085 H\n0.093291 0.738484 0.369541 H\n0.906709 0.761516 0.869541 H\n0.906708 0.261516 0.630459 H\n0.093291 0.238483 0.130459 H\n0.325253 0.714345 0.398936 H\n0.674747 0.785655 0.898936 H\n0.674746 0.285655 0.601065 H\n0.325253 0.214345 0.101064 H\n0.018972 0.157339 0.814931 H\n0.981027 0.342660 0.314931 H\n0.333963 0.899220 0.934424 H\n0.666037 0.600780 0.434424 H\n0.018972 0.657340 0.685069 H\n0.981028 0.842661 0.185069 H\n0.259159 0.605147 0.852458 S\n0.740840 0.894853 0.352458 S\n0.259159 0.105148 0.647542 S\n0.740840 0.394853 0.147542 S\n0.830133 0.836118 0.886958 O\n0.830135 0.336118 0.613042 O\n0.007515 0.823873 0.111598 O\n0.992485 0.676127 0.611599 O\n0.992485 0.176127 0.888402 O\n0.007514 0.323873 0.388402 O\n0.294069 0.993890 0.932048 O\n0.169866 0.163882 0.113042 O\n0.705931 0.006110 0.067952 O\n0.294068 0.493890 0.567952 O\n0.941389 0.858409 0.317278 O\n0.058612 0.641591 0.817278 O\n0.058612 0.141591 0.682723 O\n0.941389 0.358409 0.182723 O\n0.605821 0.768930 0.415616 O\n0.394179 0.731070 0.915616 O\n0.394178 0.231069 0.584385 O\n0.605822 0.268930 0.084385 O\n0.797216 0.030748 0.417028 O\n0.202785 0.469253 0.917028 O\n0.202785 0.969252 0.582971 O\n0.797214 0.530747 0.082971 O\n0.611805 0.915259 0.261432 O\n0.388195 0.584741 0.761432 O\n0.388196 0.084741 0.738569 O\n0.611805 0.415259 0.238569 O\n0.169867 0.663883 0.386958 O\n0.705931 0.506110 0.432048 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Cs",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Cs-Fe-H-O-S",
"density": 2.7182866791817375,
"density_atomic": 0.08160303339285592,
"volume": 759.7756777192047,
"volume_molar": 7.3798001245958815,
"formula_full": "Cs4 Fe2 H24 S4 O28",
"formula_reduced": "Cs2FeH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -357.77262698,
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"updated_at": "2021-11-28T01:38:03.534000Z",
"spacegroup": 14
},
{
"id": "mp-1181458",
"created_at": "2022-09-04T14:45:42.850577Z",
"structure_string": "Na6 V2 Mo6 O42\n1.0\n-9.184979 0.000000 0.000000\n2.048565 10.790381 0.000000\n-0.256776 -5.117144 -9.798043\nNa V Mo O\n6 2 6 42\ndirect\n0.601314 0.162075 0.369228 Na\n0.398686 0.837925 0.630772 Na\n0.600306 0.134891 0.945065 Na\n0.399694 0.865109 0.054935 Na\n0.895123 0.560120 0.311646 Na\n0.104877 0.439880 0.688354 Na\n0.825984 0.037836 0.082222 V\n0.174016 0.962164 0.917778 V\n0.813654 0.827784 0.686848 Mo\n0.186346 0.172216 0.313152 Mo\n0.838101 0.652600 0.871919 Mo\n0.161899 0.347400 0.128081 Mo\n0.956165 0.175651 0.826073 Mo\n0.043835 0.824349 0.173927 Mo\n0.855485 0.690676 0.539179 O\n0.144515 0.309324 0.460821 O\n0.645933 0.858674 0.644193 O\n0.354067 0.141326 0.355807 O\n0.730903 0.738311 0.794079 O\n0.269097 0.261689 0.205921 O\n0.951871 0.983753 0.690606 O\n0.048129 0.016247 0.309394 O\n0.983501 0.170748 0.183157 O\n0.016499 0.829252 0.816843 O\n0.820450 0.029993 0.921848 O\n0.179550 0.970007 0.078152 O\n0.696036 0.580975 0.938831 O\n0.303964 0.419025 0.061169 O\n0.879705 0.511885 0.725290 O\n0.120295 0.488115 0.274710 O\n0.986829 0.313625 0.015413 O\n0.013171 0.686375 0.984587 O\n0.859967 0.880666 0.066600 O\n0.140033 0.119334 0.933400 O\n0.073188 0.260456 0.749997 O\n0.926812 0.739544 0.250003 O\n0.778846 0.197593 0.799274 O\n0.221154 0.802407 0.200726 O\n0.642348 0.047126 0.131592 O\n0.357652 0.952874 0.868408 O\n0.544957 0.104227 0.626757 O\n0.455043 0.895773 0.373243 O\n0.615878 0.828918 0.222884 O\n0.384122 0.171082 0.777116 O\n0.436760 0.603870 0.782207 O\n0.563240 0.396130 0.217793 O\n0.544010 0.208700 0.611190 O\n0.455990 0.791300 0.388810 O\n0.786175 0.252841 0.268576 O\n0.213825 0.747159 0.731424 O\n0.614068 0.728252 0.243479 O\n0.385932 0.271748 0.756521 O\n0.416245 0.490230 0.667773 O\n0.583755 0.509770 0.332227 O\n0.314847 0.638595 0.844754 O\n0.685153 0.361405 0.155246 O\n",
"nsites": 56,
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"elements": [
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"V",
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],
"chemical_system": "Mo-Na-O-V",
"density": 2.5435086497641333,
"density_atomic": 0.05766784714902162,
"volume": 971.0783871520003,
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"formula_full": "Na6 V2 Mo6 O42",
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"energy": -356.64278618000003,
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"spacegroup": 2
},
{
"id": "mp-1213707",
"created_at": "2022-09-04T14:43:09.198414Z",
"structure_string": "Cs6 Li4 Fe2 Mo8 O32\n1.0\n-6.259638 6.259638 6.273947\n6.259638 -6.259638 6.273947\n6.259638 6.259638 -6.273947\nCs Li Fe Mo O\n6 4 2 8 32\ndirect\n0.375000 0.760557 0.885557 Cs\n0.875000 0.489443 0.114443 Cs\n0.239443 0.125000 0.614443 Cs\n0.510557 0.625000 0.385557 Cs\n0.000000 0.000000 0.000000 Cs\n0.750000 0.250000 0.500000 Cs\n0.375000 0.249179 0.374179 Li\n0.875000 0.000821 0.625821 Li\n0.750821 0.125000 0.125821 Li\n0.999179 0.625000 0.874179 Li\n0.500000 0.500000 0.000000 Fe\n0.250000 0.750000 0.500000 Fe\n0.125841 0.377898 0.446588 Mo\n0.931310 0.679253 0.553412 Mo\n0.622102 0.068690 0.747943 Mo\n0.818690 0.872102 0.247943 Mo\n0.320747 0.874159 0.252057 Mo\n0.624159 0.570747 0.752057 Mo\n0.429253 0.181310 0.053412 Mo\n0.127898 0.375841 0.946588 Mo\n0.376511 0.247411 0.190519 O\n0.056892 0.185992 0.809481 O\n0.752589 0.943108 0.129101 O\n0.693108 0.002589 0.629101 O\n0.814008 0.623489 0.870899 O\n0.373489 0.064008 0.370899 O\n0.935992 0.306892 0.309481 O\n0.997411 0.626511 0.690519 O\n0.196521 0.259582 0.378493 O\n0.881089 0.818028 0.621507 O\n0.740418 0.118911 0.936939 O\n0.868911 0.990418 0.436939 O\n0.181972 0.803479 0.063061 O\n0.553479 0.431972 0.563061 O\n0.568028 0.131089 0.121507 O\n0.009582 0.446521 0.878493 O\n0.766773 0.518350 0.392561 O\n0.125789 0.374212 0.607439 O\n0.481650 0.874211 0.248423 O\n0.624211 0.731650 0.748423 O\n0.625788 0.233227 0.751577 O\n0.983227 0.875788 0.251577 O\n0.124212 0.375789 0.107439 O\n0.268350 0.016773 0.892561 O\n0.252034 0.579030 0.504753 O\n0.074277 0.747281 0.495247 O\n0.420970 0.925723 0.673004 O\n0.675723 0.670970 0.173004 O\n0.252719 0.747966 0.326996 O\n0.497966 0.502719 0.826996 O\n0.497281 0.324277 0.995247 O\n0.329030 0.502034 0.004753 O\n",
"nsites": 52,
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"elements": [
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"O"
],
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"volume": 983.3299649832471,
"volume_molar": 11.387983582028818,
"formula_full": "Cs6 Li4 Fe2 Mo8 O32",
"formula_reduced": "Cs3Li2Fe(MoO4)4",
"formula_anonymous": "AB2C3D4E16",
"energy": -386.14428547,
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"spacegroup": 122
},
{
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"structure_string": "Li8 Mn4 P8 O28\n1.0\n8.462083 0.000000 0.000000\n0.000000 7.349857 0.000000\n0.000000 3.513224 9.339047\nLi Mn P O\n8 4 8 28\ndirect\n0.137859 0.169042 0.875368 Li\n0.637859 0.830958 0.124632 Li\n0.919725 0.553499 0.164768 Li\n0.115452 0.265141 0.384256 Li\n0.419725 0.446501 0.835232 Li\n0.913814 0.908399 0.717991 Li\n0.413814 0.091601 0.282009 Li\n0.615452 0.734859 0.615744 Li\n0.499392 0.018910 0.750664 Mn\n0.488318 0.483281 0.266666 Mn\n0.988318 0.516719 0.733334 Mn\n0.999392 0.981090 0.249336 Mn\n0.762929 0.154831 0.958120 P\n0.262929 0.845169 0.041880 P\n0.804203 0.574136 0.424096 P\n0.304203 0.425864 0.575904 P\n0.694251 0.576708 0.928195 P\n0.194251 0.423292 0.071805 P\n0.748245 0.143968 0.455988 P\n0.248245 0.856032 0.544012 P\n0.908144 0.219239 0.861882 O\n0.792796 0.052078 0.117995 O\n0.147315 0.973309 0.085661 O\n0.647315 0.026691 0.914339 O\n0.339130 0.653283 0.555664 O\n0.292796 0.947922 0.882005 O\n0.942826 0.669989 0.325016 O\n0.801592 0.590057 0.573286 O\n0.408144 0.780761 0.138118 O\n0.644823 0.637380 0.349402 O\n0.144823 0.362620 0.650598 O\n0.160550 0.646841 0.061585 O\n0.301592 0.409943 0.426714 O\n0.442826 0.330011 0.674984 O\n0.555308 0.675698 0.829621 O\n0.694830 0.581216 0.080755 O\n0.839130 0.346717 0.444336 O\n0.855117 0.646870 0.856389 O\n0.355117 0.353130 0.143611 O\n0.601168 0.197775 0.361293 O\n0.194830 0.418784 0.919245 O\n0.055308 0.324302 0.170379 O\n0.714096 0.029248 0.615837 O\n0.660550 0.353159 0.938415 O\n0.379884 0.959756 0.590564 O\n0.879884 0.040244 0.409436 O\n0.214096 0.970752 0.384163 O\n0.101168 0.802225 0.638707 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-P",
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"density_atomic": 0.08263851532343851,
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"volume_molar": 7.2873293238993595,
"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
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"energy_uncorrected": -334.06742488,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:00.844000Z",
"spacegroup": 4
},
{
"id": "mp-1043461",
"created_at": "2022-09-04T14:48:10.952624Z",
"structure_string": "Ni4 Sb4 P8 O36\n1.0\n6.398521 0.000000 0.000000\n0.000000 7.881027 0.000000\n0.000000 0.000000 14.069832\nNi Sb P O\n4 4 8 36\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.750000 0.652136 0.876697 Sb\n0.250000 0.347864 0.123303 Sb\n0.250000 0.152136 0.623303 Sb\n0.750000 0.847864 0.376697 Sb\n0.250000 0.655032 0.940421 P\n0.750000 0.344968 0.059579 P\n0.750000 0.155032 0.559579 P\n0.250000 0.844968 0.440421 P\n0.750000 0.606984 0.685567 P\n0.250000 0.393016 0.314433 P\n0.250000 0.106984 0.814433 P\n0.750000 0.893016 0.185567 P\n0.449761 0.406195 0.374025 O\n0.949761 0.593805 0.625975 O\n0.550239 0.906195 0.125975 O\n0.050239 0.093805 0.874025 O\n0.550239 0.593805 0.625975 O\n0.050239 0.406195 0.374025 O\n0.449761 0.093805 0.874025 O\n0.949761 0.906195 0.125975 O\n0.250000 0.665060 0.482119 O\n0.750000 0.334940 0.517881 O\n0.750000 0.165060 0.017881 O\n0.250000 0.834940 0.982119 O\n0.750000 0.854730 0.953551 O\n0.250000 0.145270 0.046449 O\n0.250000 0.354730 0.546449 O\n0.750000 0.645270 0.453551 O\n0.750000 0.775168 0.747630 O\n0.250000 0.224832 0.252370 O\n0.250000 0.275168 0.752370 O\n0.750000 0.724832 0.247630 O\n0.060093 0.869270 0.373336 O\n0.560093 0.130730 0.626664 O\n0.939907 0.369270 0.126664 O\n0.439907 0.630730 0.873336 O\n0.939907 0.130730 0.626664 O\n0.439907 0.869270 0.373336 O\n0.060093 0.630730 0.873336 O\n0.560093 0.369270 0.126664 O\n0.750000 0.025840 0.272105 O\n0.250000 0.974160 0.727895 O\n0.250000 0.525840 0.227895 O\n0.750000 0.474160 0.772105 O\n0.750000 0.019823 0.481148 O\n0.250000 0.980177 0.518852 O\n0.250000 0.519823 0.018852 O\n0.750000 0.480177 0.981148 O\n",
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"elements": [
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"P",
"O"
],
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"density": 3.617344315526351,
"density_atomic": 0.07329123110887222,
"volume": 709.4982471061968,
"volume_molar": 8.216727525089961,
"formula_full": "Ni4 Sb4 P8 O36",
"formula_reduced": "NiSbP2O9",
"formula_anonymous": "ABC2D9",
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"updated_at": "2021-11-28T01:38:34.959000Z",
"spacegroup": 62
}
]
}