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{
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{
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"structure_string": "Fe2 C4 O12\n1.0\n0.000000 -5.365913 0.000000\n4.579460 -2.682956 -3.558061\n4.973443 -2.682956 6.541797\nFe C O\n2 4 12\ndirect\n0.168375 0.250000 0.750000 Fe\n0.831625 0.750000 0.250000 Fe\n0.620722 0.250229 0.844923 C\n0.715874 0.249771 0.655077 C\n0.379278 0.749771 0.155077 C\n0.284126 0.750229 0.344923 C\n0.380553 0.241761 0.914711 O\n0.537025 0.258239 0.585289 O\n0.619447 0.758239 0.085289 O\n0.462975 0.741761 0.414711 O\n0.790841 0.259222 0.914616 O\n0.964679 0.240778 0.585384 O\n0.209159 0.740778 0.085384 O\n0.035321 0.759222 0.414616 O\n0.015215 0.556150 0.751523 O\n0.322887 0.943850 0.748477 O\n0.984785 0.443850 0.248477 O\n0.677113 0.056150 0.251523 O\n",
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"formula_full": "Fe2 C4 O12",
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"updated_at": "2021-11-28T01:36:34.195000Z",
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},
{
"id": "mp-1110775",
"created_at": "2022-09-04T14:44:09.133238Z",
"structure_string": "K2 Rb1 Sb1 I6\n1.0\n0.000000 6.476644 6.476644\n6.476644 0.000000 6.476644\n6.476644 6.476644 0.000000\nK Rb Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.766668 0.233332 0.233332 I\n0.233332 0.233332 0.766668 I\n0.233332 0.766668 0.766668 I\n0.233332 0.766668 0.233332 I\n0.766668 0.233332 0.766668 I\n0.766668 0.766668 0.233332 I\n",
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"formula_full": "K2 Rb1 Sb1 I6",
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{
"id": "mp-676320",
"created_at": "2022-09-04T14:44:09.159106Z",
"structure_string": "In8 Sn6 O24\n1.0\n6.294635 0.000000 0.000000\n-1.034683 6.252914 0.000000\n-2.143734 -2.432310 12.254027\nIn Sn O\n8 6 24\ndirect\n0.397251 0.865536 0.094867 In\n0.313300 0.604640 0.817658 In\n0.305936 0.602969 0.316501 In\n0.863889 0.686497 0.447686 In\n0.686700 0.395360 0.182342 In\n0.136111 0.313503 0.552314 In\n0.602749 0.134464 0.905133 In\n0.694064 0.397031 0.683499 In\n0.995866 0.996283 0.248154 Sn\n0.396169 0.860108 0.591813 Sn\n0.004134 0.003717 0.751846 Sn\n0.860996 0.681590 0.948240 Sn\n0.139004 0.318410 0.051760 Sn\n0.603831 0.139892 0.408187 Sn\n0.315934 0.941316 0.795086 O\n0.049343 0.898588 0.088940 O\n0.319106 0.952367 0.299396 O\n0.589645 0.819292 0.960420 O\n0.068882 0.903802 0.595369 O\n0.907482 0.695639 0.787140 O\n0.585176 0.833900 0.462695 O\n0.169432 0.575175 0.958427 O\n0.405751 0.575024 0.158074 O\n0.910721 0.685259 0.278744 O\n0.187113 0.591446 0.462196 O\n0.594249 0.424976 0.841926 O\n0.420977 0.586996 0.658599 O\n0.830568 0.424825 0.041573 O\n0.092518 0.304361 0.212860 O\n0.579023 0.413004 0.341401 O\n0.812887 0.408554 0.537804 O\n0.410355 0.180708 0.039580 O\n0.089279 0.314741 0.721256 O\n0.950657 0.101412 0.911060 O\n0.414824 0.166100 0.537305 O\n0.684066 0.058684 0.204914 O\n0.931118 0.096198 0.404631 O\n0.680894 0.047633 0.700604 O\n",
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"elements": [
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],
"chemical_system": "In-O-Sn",
"density": 6.936604880949349,
"density_atomic": 0.07878649056718408,
"volume": 482.3161905859486,
"volume_molar": 7.643621027725183,
"formula_full": "In8 Sn6 O24",
"formula_reduced": "In4(SnO4)3",
"formula_anonymous": "A3B4C12",
"energy": -241.21933029,
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"spacegroup": 2
},
{
"id": "mp-556085",
"created_at": "2022-09-04T14:44:09.194443Z",
"structure_string": "Rb8 Li4 Ta4 S16\n1.0\n7.204338 0.000000 0.000000\n1.305007 11.492487 0.000000\n0.502873 3.789262 11.439695\nRb Li Ta S\n8 4 4 16\ndirect\n0.683475 0.096941 0.249472 Rb\n0.735312 0.623520 0.723249 Rb\n0.248898 0.845160 0.142529 Rb\n0.751172 0.650507 0.349464 Rb\n0.316525 0.903059 0.750528 Rb\n0.248828 0.349493 0.650536 Rb\n0.264688 0.376480 0.276751 Rb\n0.751102 0.154840 0.857471 Rb\n0.780620 0.478437 0.071556 Li\n0.824213 0.988806 0.585253 Li\n0.175787 0.011194 0.414747 Li\n0.219380 0.521563 0.928444 Li\n0.216177 0.230765 0.014541 Ta\n0.776645 0.272512 0.485386 Ta\n0.223355 0.727488 0.514614 Ta\n0.783823 0.769235 0.985459 Ta\n0.535148 0.660475 0.994276 S\n0.967050 0.373070 0.940827 S\n0.237281 0.621246 0.709883 S\n0.052678 0.146927 0.531730 S\n0.266724 0.105772 0.901115 S\n0.169632 0.117792 0.204941 S\n0.464852 0.339525 0.005724 S\n0.830368 0.882208 0.795059 S\n0.252021 0.600203 0.403188 S\n0.032950 0.626930 0.059173 S\n0.762719 0.378754 0.290117 S\n0.733276 0.894228 0.098885 S\n0.547468 0.144455 0.531118 S\n0.452532 0.855545 0.468882 S\n0.747979 0.399797 0.596812 S\n0.947322 0.853073 0.468270 S\n",
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"volume": 947.1582509434061,
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"formula_full": "Rb8 Li4 Ta4 S16",
"formula_reduced": "Rb2LiTaS4",
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"energy": -177.59214681,
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"spacegroup": 2
},
{
"id": "mp-758368",
"created_at": "2022-09-04T14:44:09.009284Z",
"structure_string": "Li2 P8 W2 O24\n1.0\n4.253464 6.020460 0.000000\n-4.253464 6.020460 0.000000\n0.000000 4.977966 8.859644\nLi P W O\n2 8 2 24\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.708543 0.688680 0.299066 P\n0.259827 0.720737 0.477179 P\n0.279263 0.740173 0.022821 P\n0.688680 0.708543 0.799066 P\n0.311320 0.291457 0.200934 P\n0.720737 0.259827 0.977179 P\n0.740173 0.279263 0.522821 P\n0.291457 0.311320 0.700934 P\n0.057047 0.942953 0.750000 W\n0.942953 0.057047 0.250000 W\n0.810991 0.650490 0.152165 O\n0.288017 0.800744 0.582582 O\n0.469042 0.695442 0.345440 O\n0.093494 0.835294 0.409015 O\n0.877280 0.720857 0.818618 O\n0.222932 0.494644 0.561776 O\n0.800744 0.288017 0.082582 O\n0.164706 0.906506 0.090985 O\n0.505356 0.777068 0.938224 O\n0.650490 0.810991 0.652165 O\n0.304558 0.530958 0.154560 O\n0.279143 0.122720 0.681382 O\n0.720857 0.877280 0.318618 O\n0.695442 0.469042 0.845440 O\n0.349510 0.189009 0.347835 O\n0.494644 0.222932 0.061776 O\n0.835294 0.093494 0.909015 O\n0.199256 0.711983 0.917418 O\n0.777068 0.505356 0.438224 O\n0.122720 0.279143 0.181382 O\n0.906506 0.164706 0.590985 O\n0.530958 0.304558 0.654560 O\n0.711983 0.199256 0.417418 O\n0.189009 0.349510 0.847835 O\n",
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{
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"structure_string": "Na12 Ga4 P32 O92\n1.0\n12.120274 0.000000 0.000000\n0.000000 12.120274 0.000000\n0.000000 0.000000 12.120274\nNa Ga P O\n12 4 32 92\ndirect\n0.125000 0.044052 0.294052 Na\n0.625000 0.455948 0.705948 Na\n0.955948 0.794052 0.375000 Na\n0.044052 0.294052 0.125000 Na\n0.705948 0.625000 0.455948 Na\n0.794052 0.375000 0.955948 Na\n0.205948 0.875000 0.544052 Na\n0.544052 0.205948 0.875000 Na\n0.455948 0.705948 0.625000 Na\n0.294052 0.125000 0.044052 Na\n0.375000 0.955948 0.794052 Na\n0.875000 0.544052 0.205948 Na\n0.125000 0.625000 0.875000 Ga\n0.375000 0.375000 0.375000 Ga\n0.875000 0.125000 0.625000 Ga\n0.625000 0.875000 0.125000 Ga\n0.068945 0.361566 0.854405 P\n0.895595 0.388434 0.681055 P\n0.361566 0.854405 0.068945 P\n0.861566 0.645595 0.931055 P\n0.638434 0.354405 0.431055 P\n0.645595 0.931055 0.861566 P\n0.431055 0.638434 0.354405 P\n0.931055 0.861566 0.645595 P\n0.854405 0.068945 0.361566 P\n0.604405 0.611566 0.181055 P\n0.354405 0.431055 0.638434 P\n0.145595 0.568945 0.138434 P\n0.818945 0.104405 0.888434 P\n0.395595 0.111566 0.318945 P\n0.104405 0.888434 0.818945 P\n0.681055 0.895595 0.388434 P\n0.318945 0.395595 0.111566 P\n0.888434 0.818945 0.104405 P\n0.388434 0.681055 0.895595 P\n0.138434 0.145595 0.568945 P\n0.181055 0.604405 0.611566 P\n0.111566 0.318945 0.395595 P\n0.611566 0.181055 0.604405 P\n0.017719 0.017719 0.017719 P\n0.267719 0.232281 0.767719 P\n0.767719 0.267719 0.232281 P\n0.232281 0.767719 0.267719 P\n0.482281 0.982281 0.517719 P\n0.517719 0.482281 0.982281 P\n0.982281 0.517719 0.482281 P\n0.732281 0.732281 0.732281 P\n0.568945 0.138434 0.145595 P\n0.661659 0.661659 0.661659 O\n0.911659 0.588341 0.411659 O\n0.588341 0.411659 0.911659 O\n0.411659 0.911659 0.588341 O\n0.161659 0.838341 0.338341 O\n0.838341 0.338341 0.161659 O\n0.338341 0.161659 0.838341 O\n0.088341 0.088341 0.088341 O\n0.437283 0.511425 0.679500 O\n0.937283 0.988575 0.320500 O\n0.511425 0.679500 0.437283 O\n0.488575 0.179500 0.062717 O\n0.679500 0.437283 0.511425 O\n0.820500 0.562717 0.011425 O\n0.187283 0.929500 0.738575 O\n0.687283 0.570500 0.261425 O\n0.812717 0.429500 0.761425 O\n0.570500 0.261425 0.687283 O\n0.761425 0.812717 0.429500 O\n0.261425 0.687283 0.570500 O\n0.929500 0.738575 0.187283 O\n0.738575 0.187283 0.929500 O\n0.429500 0.761425 0.812717 O\n0.070500 0.238575 0.312717 O\n0.238575 0.312717 0.070500 O\n0.320500 0.937283 0.988575 O\n0.179500 0.062717 0.488575 O\n0.011425 0.820500 0.562717 O\n0.988575 0.320500 0.937283 O\n0.062717 0.488575 0.179500 O\n0.562717 0.011425 0.820500 O\n0.312717 0.070500 0.238575 O\n0.375000 0.733238 0.016762 O\n0.516762 0.125000 0.266762 O\n0.738308 0.327503 0.344114 O\n0.233238 0.483238 0.625000 O\n0.983238 0.875000 0.766762 O\n0.016762 0.375000 0.733238 O\n0.483238 0.625000 0.233238 O\n0.266762 0.516762 0.125000 O\n0.733238 0.016762 0.375000 O\n0.625000 0.233238 0.483238 O\n0.125000 0.266762 0.516762 O\n0.875000 0.766762 0.983238 O\n0.327503 0.344114 0.738308 O\n0.827503 0.155886 0.261692 O\n0.344114 0.738308 0.327503 O\n0.655886 0.238308 0.172497 O\n0.037365 0.121277 0.636545 O\n0.287365 0.613455 0.871277 O\n0.787365 0.886545 0.128723 O\n0.386545 0.371277 0.212635 O\n0.613455 0.871277 0.287365 O\n0.128723 0.787365 0.886545 O\n0.371277 0.212635 0.386545 O\n0.636545 0.037365 0.121277 O\n0.121277 0.636545 0.037365 O\n0.378723 0.363455 0.537365 O\n0.136545 0.462635 0.878723 O\n0.878723 0.136545 0.462635 O\n0.863455 0.962635 0.621277 O\n0.363455 0.537365 0.378723 O\n0.621277 0.863455 0.962635 O\n0.537365 0.378723 0.363455 O\n0.962635 0.621277 0.863455 O\n0.462635 0.878723 0.136545 O\n0.871277 0.287365 0.613455 O\n0.628723 0.712635 0.113455 O\n0.886545 0.128723 0.787365 O\n0.113455 0.628723 0.712635 O\n0.212635 0.386545 0.371277 O\n0.712635 0.113455 0.628723 O\n0.422497 0.011692 0.405886 O\n0.672497 0.844114 0.761692 O\n0.172497 0.655886 0.238308 O\n0.155886 0.261692 0.827503 O\n0.844114 0.761692 0.672497 O\n0.238308 0.172497 0.655886 O\n0.261692 0.827503 0.155886 O\n0.405886 0.422497 0.011692 O\n0.011692 0.405886 0.422497 O\n0.488308 0.594114 0.922497 O\n0.905886 0.077503 0.988308 O\n0.988308 0.905886 0.077503 O\n0.094114 0.577503 0.511692 O\n0.594114 0.922497 0.488308 O\n0.511692 0.094114 0.577503 O\n0.922497 0.488308 0.594114 O\n0.577503 0.511692 0.094114 O\n0.077503 0.988308 0.905886 O\n0.761692 0.672497 0.844114 O\n0.766762 0.983238 0.875000 O\n",
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