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{
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"results": [
{
"id": "jvasp-101812",
"created_at": "2022-09-04T14:36:49.170846Z",
"updated_at": "2022-09-04T14:36:49.170873Z",
"structure_string": "H16 C14 S2\n1.0\n5.947373 -0.224143 -0.174680\n-2.113521 6.934417 -2.211785\n0.338682 -0.815705 7.687342\nH C S\n16 14 2\ndirect\n0.430495 0.320144 0.788849 H\n0.594539 0.916670 0.691240 H\n0.611042 0.923810 0.981289 H\n0.045056 0.719013 0.078988 H\n0.041634 0.711526 0.417612 H\n0.421521 0.658607 0.588457 H\n0.421362 0.672344 0.884465 H\n0.929968 0.820561 0.790588 H\n0.742667 0.562208 0.692192 H\n0.094847 0.416397 0.689712 H\n0.112395 0.424213 0.979996 H\n0.546195 0.220062 0.077988 H\n0.542653 0.212396 0.416547 H\n0.921985 0.158275 0.586859 H\n0.921995 0.172990 0.883342 H\n0.242784 0.061931 0.690816 H\n0.243109 0.220941 0.753089 C\n0.107403 0.261327 0.613743 C\n0.111630 0.265305 0.929912 C\n0.191221 0.243191 0.425583 C\n0.189937 0.239350 0.098353 C\n0.395321 0.225040 0.345796 C\n0.394909 0.223583 0.159656 C\n0.610850 0.765059 0.931241 C\n0.606979 0.761566 0.615274 C\n0.690676 0.743301 0.427061 C\n0.689245 0.739302 0.099773 C\n0.894485 0.724585 0.347041 C\n0.893988 0.723039 0.160866 C\n0.742674 0.721142 0.754601 C\n-0.000679 0.257770 0.271039 S\n0.498945 0.758346 0.272718 S\n",
"nsites": 32,
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],
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"formula_full": "H16 C14 S2",
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{
"id": "jvasp-44135",
"created_at": "2022-09-04T14:38:17.827000Z",
"updated_at": "2022-09-04T14:38:17.827009Z",
"structure_string": "Li4 Mn3 Fe2 Cu3 O16\n1.0\n-5.648288 -0.003003 0.001179\n2.821350 5.091525 0.094542\n-0.001772 -0.379694 -9.227918\nLi Mn Fe Cu O\n4 3 2 3 16\ndirect\n0.661686 0.323339 0.101479 Li\n0.991856 0.983686 0.001883 Li\n0.008787 0.017566 0.512594 Li\n0.344864 0.689718 0.600046 Li\n0.825636 0.651250 0.785461 Mn\n0.663144 0.832006 0.286393 Mn\n0.168880 0.832003 0.286392 Mn\n0.667868 0.335718 0.516561 Fe\n0.323617 0.647206 0.010098 Fe\n0.170992 0.341958 0.288379 Cu\n0.833007 0.171076 0.791366 Cu\n0.338093 0.171077 0.791365 Cu\n0.159713 0.319389 0.923638 O\n0.638285 0.784538 0.909080 O\n0.346576 0.693126 0.393000 O\n0.039903 0.530731 0.156809 O\n0.490865 0.530739 0.156808 O\n0.840364 0.680701 0.395263 O\n0.542900 0.511208 0.641799 O\n0.532549 0.065085 0.642509 O\n0.337558 0.161299 0.404057 O\n0.992882 0.985749 0.190962 O\n0.992800 0.985580 0.703949 O\n0.673053 0.346082 0.888299 O\n0.476074 0.952135 0.159033 O\n0.823745 0.161300 0.404054 O\n0.968326 0.511200 0.641805 O\n0.146273 0.784535 0.909082 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.703518006251741,
"density_atomic": 0.10562133307722243,
"volume": 265.09796065088943,
"volume_molar": 5.701632979387848,
"formula_full": "Li4 Mn3 Fe2 Cu3 O16",
"formula_reduced": "Li4Mn3Fe2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
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"spacegroup": 8
},
{
"id": "jvasp-40731",
"created_at": "2022-09-04T14:38:31.993201Z",
"updated_at": "2022-09-04T14:38:31.993236Z",
"structure_string": "Li6 V2 B4 O12\n1.0\n5.094915 0.031469 0.019817\n0.063760 5.833488 -0.270242\n0.072381 1.672385 7.568712\nLi V B O\n6 2 4 12\ndirect\n0.169762 0.812580 0.895780 Li\n0.343790 0.988370 0.241910 Li\n0.339851 0.739677 0.589045 Li\n0.660150 0.260324 0.410956 Li\n0.656211 0.011631 0.758091 Li\n0.830238 0.187421 0.104221 Li\n0.154879 0.507420 0.248418 V\n0.845122 0.492581 0.751583 V\n0.662057 0.655917 0.076063 B\n0.841983 0.826033 0.415418 B\n0.158018 0.173968 0.584583 B\n0.337944 0.344084 0.923937 B\n0.781960 0.496130 0.208078 O\n0.105478 0.763738 0.391515 O\n0.218041 0.503871 0.791923 O\n0.199848 0.246832 0.070848 O\n0.285474 0.275480 0.428405 O\n0.287666 0.011801 0.698938 O\n0.395114 0.702864 0.095536 O\n0.604886 0.297137 0.904465 O\n0.712335 0.988200 0.301063 O\n0.714526 0.724521 0.571596 O\n0.800152 0.753169 0.929153 O\n0.894522 0.236263 0.608486 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.767909265140443,
"density_atomic": 0.10561928798013506,
"volume": 227.2312231882678,
"volume_molar": 5.701743379611353,
"formula_full": "Li6 V2 B4 O12",
"formula_reduced": "Li3V(BO3)2",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 2
},
{
"id": "jvasp-91950",
"created_at": "2022-09-04T14:35:46.370247Z",
"updated_at": "2022-09-04T14:35:46.370273Z",
"structure_string": "Mg3 Cu1 O4\n1.0\n4.231148 0.000000 0.000000\n0.000000 4.231148 0.000000\n-0.000000 -0.000000 4.231148\nMg Cu O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.10561250338741607,
"volume": 75.74860687331473,
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"formula_full": "Mg3 Cu1 O4",
"formula_reduced": "Mg3CuO4",
"formula_anonymous": "AB3C4",
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"spacegroup": 221
},
{
"id": "jvasp-112143",
"created_at": "2022-09-04T14:38:44.637481Z",
"updated_at": "2022-09-04T14:38:44.637504Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.139078 -0.034901 1.026675\n-0.538096 5.599164 2.119111\n-0.184856 -0.019100 8.124204\nMg H C O\n2 4 6 8\ndirect\n0.357997 0.115401 0.588644 Mg\n0.980406 0.400769 0.040435 Mg\n0.620862 0.652100 0.548307 H\n0.284233 0.920671 0.082112 H\n0.953259 0.498557 0.609594 H\n0.652393 0.786569 0.071159 H\n0.439483 0.812173 0.164046 C\n0.743494 0.583291 0.658069 C\n0.550627 0.953237 0.265881 C\n0.256218 0.571969 0.281730 C\n0.513871 0.398178 0.814993 C\n0.870336 0.778353 0.710067 C\n0.316278 0.259300 0.791410 O\n0.504200 0.396375 0.975448 O\n0.350936 0.445755 0.420637 O\n0.797865 -0.006971 0.648279 O\n0.823330 0.074175 0.196202 O\n0.072567 0.726663 0.811583 O\n0.364432 0.947179 0.413149 O\n0.015999 0.506338 0.235955 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "C-H-Mg-O",
"density": 2.2157186779604605,
"density_atomic": 0.10560592415048817,
"volume": 189.38331500702606,
"volume_molar": 5.702464902838656,
"formula_full": "Mg2 H4 C6 O8",
"formula_reduced": "MgH2C3O4",
"formula_anonymous": "AB2C3D4",
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"spacegroup": 1
},
{
"id": "jvasp-97949",
"created_at": "2022-09-04T14:35:40.778623Z",
"updated_at": "2022-09-04T14:35:40.778648Z",
"structure_string": "Sr12 B24 O48\n1.0\n9.265598 -0.000000 0.000000\n-0.000000 9.265598 0.000000\n0.000000 0.000000 9.265598\nSr B O\n12 24 48\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.371104 0.128897 0.871104 Sr\n0.128897 0.871104 0.371104 Sr\n0.628897 0.628897 0.628897 Sr\n0.628897 0.871104 0.128897 Sr\n0.871104 0.371104 0.128897 Sr\n0.128897 0.628897 0.871104 Sr\n0.371104 0.371104 0.371104 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.871104 0.128897 0.628897 Sr\n0.660785 0.613762 0.311847 B\n0.386238 0.811847 0.839215 B\n0.886238 0.688153 0.160785 B\n0.613762 0.311847 0.660785 B\n0.688153 0.160785 0.886238 B\n0.160785 0.886238 0.688153 B\n0.811847 0.839215 0.386238 B\n0.839215 0.386238 0.811847 B\n0.886238 0.811847 0.660785 B\n0.811847 0.660785 0.886238 B\n0.688153 0.339215 0.386238 B\n0.160785 0.613762 0.188153 B\n0.660785 0.886238 0.811847 B\n0.839215 0.113762 0.311847 B\n0.339215 0.386238 0.688153 B\n0.188153 0.160785 0.613762 B\n0.386238 0.688153 0.339215 B\n0.113762 0.311847 0.839215 B\n0.613762 0.188153 0.160785 B\n0.113762 0.188153 0.339215 B\n0.339215 0.113762 0.188153 B\n0.188153 0.339215 0.113762 B\n0.311847 0.660785 0.613762 B\n0.311847 0.839215 0.113762 B\n0.241083 0.616031 0.325500 O\n0.174500 0.758917 0.116031 O\n0.325500 0.241083 0.616031 O\n0.825500 0.258917 0.383969 O\n0.093163 0.281082 0.997130 O\n0.997130 0.093163 0.281082 O\n0.281082 0.997130 0.093163 O\n0.593163 0.218918 0.002871 O\n0.497130 0.406837 0.718918 O\n0.718918 0.497130 0.406837 O\n0.502871 0.906838 0.781082 O\n0.002871 0.593163 0.218918 O\n0.781082 0.502871 0.906838 O\n0.116031 0.174500 0.758917 O\n0.906838 0.781082 0.502871 O\n0.218918 0.002871 0.593163 O\n0.406837 0.718918 0.497130 O\n0.616031 0.325500 0.241083 O\n0.758917 0.116031 0.174500 O\n0.383969 0.825500 0.258917 O\n0.593163 0.281082 0.502871 O\n0.906838 0.718918 0.002871 O\n0.002871 0.906838 0.718918 O\n0.718918 0.002871 0.906838 O\n0.781082 0.997130 0.406837 O\n0.502871 0.593163 0.281082 O\n0.281082 0.502871 0.593163 O\n0.497130 0.093163 0.218918 O\n0.997130 0.406837 0.781082 O\n0.218918 0.497130 0.093163 O\n0.406837 0.781082 0.997130 O\n0.093163 0.218918 0.497130 O\n0.258917 0.383969 0.825500 O\n0.325500 0.258917 0.116031 O\n0.258917 0.116031 0.325500 O\n0.241083 0.883969 0.825500 O\n0.616031 0.174500 0.741083 O\n0.383969 0.674500 0.758917 O\n0.883969 0.825500 0.241083 O\n0.758917 0.383969 0.674500 O\n0.825500 0.241083 0.883969 O\n0.674500 0.758917 0.383969 O\n0.174500 0.741083 0.616031 O\n0.674500 0.741083 0.883969 O\n0.883969 0.674500 0.741083 O\n0.741083 0.883969 0.674500 O\n0.116031 0.325500 0.258917 O\n0.741083 0.616031 0.174500 O\n",
"nsites": 84,
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"elements": [
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],
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"density": 4.339674480700644,
"density_atomic": 0.10559878578034934,
"volume": 795.4636919284671,
"volume_molar": 5.702850383645838,
"formula_full": "Sr12 B24 O48",
"formula_reduced": "Sr(BO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.5223650680952385,
"spacegroup": 205
},
{
"id": "jvasp-44900",
"created_at": "2022-09-04T14:38:07.332281Z",
"updated_at": "2022-09-04T14:38:07.332303Z",
"structure_string": "Li2 Mn4 O8\n1.0\n5.753572 0.034525 0.024412\n2.906685 4.965477 0.024412\n2.906685 1.678176 4.673359\nLi Mn O\n2 4 8\ndirect\n0.121339 0.121340 0.121340 Li\n0.496287 0.496289 0.496287 Li\n0.008235 0.498776 0.498775 Mn\n0.498775 0.498776 0.008236 Mn\n0.498774 0.008238 0.498775 Mn\n0.878917 0.878922 0.878919 Mn\n0.261265 0.261267 0.261266 O\n0.252037 0.715590 0.252038 O\n0.252037 0.252040 0.715589 O\n0.715588 0.252040 0.252038 O\n0.265973 0.752135 0.752133 O\n0.752132 0.752135 0.265974 O\n0.752132 0.265977 0.752133 O\n0.746488 0.746493 0.746490 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.5293810487014445,
"density_atomic": 0.10559761028414173,
"volume": 132.57875781780328,
"volume_molar": 5.702913866891156,
"formula_full": "Li2 Mn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 160
},
{
"id": "jvasp-51024",
"created_at": "2022-09-04T14:38:00.922263Z",
"updated_at": "2022-09-04T14:38:00.922285Z",
"structure_string": "Sr2 H8 O6\n1.0\n3.709673 0.135899 0.044098\n-0.229646 6.084997 0.535025\n-0.055491 -0.652318 6.644966\nSr H O\n2 8 6\ndirect\n0.994788 0.624308 0.745936 Sr\n-0.005115 0.356677 0.251569 Sr\n0.204510 0.096842 0.815200 H\n0.784835 0.096848 0.815197 H\n0.784115 0.857419 0.322442 H\n0.205724 0.857421 0.322380 H\n0.494553 0.951204 0.579756 H\n0.494917 0.275259 0.592297 H\n0.495007 0.981179 0.105372 H\n0.494862 0.380038 0.949342 H\n-0.005309 0.189029 0.867734 O\n-0.005073 0.765657 0.369971 O\n0.494682 0.929384 0.724902 O\n0.494910 0.042457 0.241347 O\n0.494835 0.421750 0.534818 O\n0.494833 0.522928 0.016516 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.0609323674789004,
"density_atomic": 0.10559754162575148,
"volume": 151.51867887896142,
"volume_molar": 5.702917574864655,
"formula_full": "Sr2 H8 O6",
"formula_reduced": "SrH4O3",
"formula_anonymous": "AB3C4",
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"spacegroup": 6
},
{
"id": "jvasp-43581",
"created_at": "2022-09-04T14:36:12.379466Z",
"updated_at": "2022-09-04T14:36:12.379491Z",
"structure_string": "Li4 Fe2 B4 O12\n1.0\n0.000000 5.356082 0.052129\n7.691359 0.000000 0.000000\n0.000000 -2.783538 -5.084594\nLi Fe B O\n4 2 4 12\ndirect\n0.609008 0.435872 0.800051 Li\n0.390990 0.935872 0.699948 Li\n0.609008 0.064128 0.300051 Li\n0.390991 0.564128 0.199948 Li\n0.000000 0.000000 0.000000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.120888 0.258601 0.869182 B\n0.879110 0.758601 0.630817 B\n0.120888 0.241399 0.369182 B\n0.879111 0.741399 0.130817 B\n0.878271 0.264788 0.395323 O\n0.121728 0.764788 0.104677 O\n0.224105 0.081195 0.346475 O\n0.272760 0.394899 0.414897 O\n0.727238 0.605102 0.585102 O\n0.272760 0.105101 0.914896 O\n0.878271 0.235212 0.895322 O\n0.121728 0.735212 0.604676 O\n0.224104 0.418805 0.846475 O\n0.775894 0.581195 0.153524 O\n0.775894 0.918805 0.653524 O\n0.727239 0.894899 0.085103 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.986315586539296,
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"volume": 208.3466041231875,
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"formula_full": "Li4 Fe2 B4 O12",
"formula_reduced": "Li2Fe(BO3)2",
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},
{
"id": "jvasp-31081",
"created_at": "2022-09-04T14:38:33.262503Z",
"updated_at": "2022-09-04T14:38:33.262528Z",
"structure_string": "Li12 Nb4 O16\n1.0\n6.909948 -0.000000 -2.443036\n-3.454974 5.984191 -2.443036\n0.000000 0.000000 7.329106\nLi Nb O\n12 4 16\ndirect\n0.515191 0.273988 0.999989 Li\n0.274000 0.515203 0.000011 Li\n0.726001 0.726012 0.241203 Li\n0.484797 0.758796 0.484809 Li\n0.484809 0.484796 0.758796 Li\n0.726012 0.241204 0.726000 Li\n0.000012 0.274000 0.515204 Li\n0.273989 0.999988 0.515191 Li\n0.241204 0.726000 0.726012 Li\n0.515204 0.000012 0.274000 Li\n0.999989 0.515191 0.273988 Li\n0.758797 0.484809 0.484796 Li\n0.282093 0.282093 0.282093 Nb\n-0.000000 -0.000000 0.717908 Nb\n0.000000 0.717907 -0.000000 Nb\n0.717908 0.000000 -0.000000 Nb\n-0.000003 0.757671 0.511585 O\n0.488412 0.488415 0.246085 O\n0.488415 0.246086 0.488412 O\n0.242326 0.753914 0.242329 O\n0.511589 0.757674 0.000003 O\n0.511585 -0.000003 0.757671 O\n0.242329 0.242326 0.753915 O\n0.757674 0.000003 0.511588 O\n0.246086 0.488412 0.488415 O\n0.228589 0.000000 -0.000000 O\n-0.000000 -0.000000 0.228589 O\n0.000000 0.228589 -0.000000 O\n0.771412 0.771411 0.771411 O\n0.000003 0.511588 0.757674 O\n0.757671 0.511585 -0.000004 O\n0.753915 0.242329 0.242326 O\n",
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"elements": [
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],
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"formula_full": "Li12 Nb4 O16",
"formula_reduced": "Li3NbO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 2.184437925,
"spacegroup": 217
},
{
"id": "jvasp-59710",
"created_at": "2022-09-04T14:37:27.762190Z",
"updated_at": "2022-09-04T14:37:27.762210Z",
"structure_string": "Yb4 Ni4 B16\n1.0\n3.389566 0.000000 0.000000\n0.000000 5.878918 -0.000000\n0.000000 -0.000000 11.406624\nYb Ni B\n4 4 16\ndirect\n0.000000 0.372322 0.650532 Yb\n0.000000 0.627678 0.349467 Yb\n0.000000 0.872322 0.849467 Yb\n0.000000 0.127678 0.150533 Yb\n0.000000 0.863423 0.588981 Ni\n0.000000 0.136578 0.411019 Ni\n0.000000 0.363423 0.911019 Ni\n0.000000 0.636578 0.088981 Ni\n0.500001 0.612406 0.952808 B\n0.500001 0.387594 0.047192 B\n0.500001 0.716946 0.683997 B\n0.500001 0.283055 0.316003 B\n0.500001 0.216945 0.816002 B\n0.500001 0.783055 0.183997 B\n0.500001 0.860369 0.032408 B\n0.500001 0.479824 0.190326 B\n0.500001 0.360369 0.467592 B\n0.500001 0.639631 0.532407 B\n0.500001 0.887594 0.452808 B\n0.500001 0.520176 0.809674 B\n0.500001 0.979824 0.309674 B\n0.500001 0.020176 0.690325 B\n0.500001 0.139631 0.967592 B\n0.500001 0.112406 0.547192 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
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],
"chemical_system": "B-Ni-Yb",
"density": 8.035399371222951,
"density_atomic": 0.1055875270324967,
"volume": 227.29957481259612,
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"formula_full": "Yb4 Ni4 B16",
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{
"id": "jvasp-44721",
"created_at": "2022-09-04T14:38:09.969981Z",
"updated_at": "2022-09-04T14:38:09.969991Z",
"structure_string": "Li2 Mn2 Ni2 O8\n1.0\n5.766875 0.000000 0.000000\n2.883437 4.952762 0.039649\n2.883437 1.688303 4.656292\nLi Mn Ni O\n2 2 2 8\ndirect\n0.122077 0.127923 0.127923 Li\n0.877923 0.872076 0.872077 Li\n0.500000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000001 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.265205 0.263033 0.263033 O\n0.266392 0.256306 0.710910 O\n0.266392 0.710910 0.256306 O\n0.708729 0.263033 0.263033 O\n0.291272 0.736966 0.736967 O\n0.733608 0.743693 0.289090 O\n0.733609 0.289089 0.743693 O\n0.734796 0.736966 0.736967 O\n",
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],
"chemical_system": "Li-Mn-Ni-O",
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]
}