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{
"id": "mp-1227154",
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},
{
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"structure_string": "Ca2 Fe4 S8\n1.0\n-3.423816 3.629921 4.943836\n3.423816 -3.629921 4.943836\n3.423816 3.629921 -4.943836\nCa Fe S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.693495 0.728213 0.965282 S\n0.263399 0.304950 0.541551 S\n0.262930 0.728213 0.534718 S\n0.736601 0.278152 0.041551 S\n0.737070 0.271787 0.465282 S\n0.736601 0.695050 0.458449 S\n0.263399 0.721848 0.958449 S\n0.306505 0.271787 0.034718 S\n",
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"volume": 245.7715664055193,
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"formula_full": "Ca2 Fe4 S8",
"formula_reduced": "Ca(FeS2)2",
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{
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"created_at": "2022-09-04T14:46:28.108816Z",
"structure_string": "Ag8 S1\n1.0\n0.000000 4.563564 4.563564\n4.563564 0.000000 4.563564\n4.563564 4.563564 0.000000\nAg S\n8 1\ndirect\n0.622670 0.125777 0.125777 Ag\n0.063339 0.645554 0.645554 Ag\n0.645554 0.645554 0.063339 Ag\n0.125777 0.622670 0.125777 Ag\n0.125777 0.125777 0.125777 Ag\n0.645554 0.645554 0.645554 Ag\n0.645554 0.063339 0.645554 Ag\n0.125777 0.125777 0.622670 Ag\n0.500000 0.500000 0.500000 S\n",
"nsites": 9,
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"elements": [
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],
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"density": 7.81870529998439,
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"volume": 190.08262996228714,
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"formula_full": "Ag8 S1",
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"formula_anonymous": "AB8",
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"spacegroup": 216
},
{
"id": "mp-1027792",
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"structure_string": "Mg14 Fe1 W1\n1.0\n6.194306 -0.000000 -0.000000\n-3.097153 5.364426 0.000000\n0.000000 -0.000000 9.761786\nMg Fe W\n14 1 1\ndirect\n0.167077 0.833538 0.125000 Mg\n0.170812 0.835406 0.625000 Mg\n0.666462 0.332923 0.125000 Mg\n0.664594 0.329188 0.625000 Mg\n0.666462 0.833538 0.125000 Mg\n0.664594 0.835406 0.625000 Mg\n0.322451 0.177549 0.372416 Mg\n0.322451 0.177549 0.877584 Mg\n0.322451 0.644902 0.372416 Mg\n0.322451 0.644902 0.877584 Mg\n0.855098 0.177549 0.372416 Mg\n0.855098 0.177549 0.877584 Mg\n0.833333 0.666667 0.377882 Mg\n0.833333 0.666667 0.872118 Mg\n0.166667 0.333333 0.125000 Fe\n0.166667 0.333333 0.625000 W\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.9689179618250763,
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"formula_full": "Mg14 Fe1 W1",
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"spacegroup": 187
},
{
"id": "mp-1221218",
"created_at": "2022-09-04T14:46:28.115476Z",
"structure_string": "Na8 Eu4 Sn2 As8\n1.0\n8.481311 4.905562 0.000000\n-8.481311 4.905562 0.000000\n0.000000 0.135614 7.391703\nNa Eu Sn As\n8 4 2 8\ndirect\n0.054033 0.526296 0.621210 Na\n0.526296 0.054033 0.121210 Na\n0.287674 0.142062 0.803581 Na\n0.859774 0.708331 0.791123 Na\n0.858553 0.149788 0.795753 Na\n0.708331 0.859774 0.291123 Na\n0.142062 0.287674 0.303581 Na\n0.149788 0.858553 0.295753 Na\n0.471697 0.948131 0.621230 Eu\n0.470143 0.521023 0.623503 Eu\n0.948131 0.471697 0.121230 Eu\n0.521023 0.470143 0.123503 Eu\n0.672142 0.335623 0.497553 Sn\n0.335623 0.672142 0.997553 Sn\n0.663766 0.336262 0.859468 As\n0.336262 0.663766 0.359468 As\n0.629228 0.809771 0.879458 As\n0.188848 0.372993 0.899594 As\n0.182758 0.811698 0.890598 As\n0.372993 0.188848 0.399594 As\n0.809771 0.629228 0.379458 As\n0.811698 0.182758 0.390598 As\n",
"nsites": 22,
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"elements": [
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"As"
],
"chemical_system": "As-Eu-Na-Sn",
"density": 4.396716404616181,
"density_atomic": 0.035768145131124494,
"volume": 615.0724316105557,
"volume_molar": 16.836603457973816,
"formula_full": "Na8 Eu4 Sn2 As8",
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"formula_anonymous": "AB2C4D4",
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"spacegroup": 9
},
{
"id": "mp-1219447",
"created_at": "2022-09-04T14:46:28.119107Z",
"structure_string": "Sb1 Pb1 I1 O2\n1.0\n-1.993008 1.993008 6.885871\n1.993008 -1.993008 6.885871\n1.993008 1.993008 -6.885871\nSb Pb I O\n1 1 1 2\ndirect\n0.322754 0.322754 0.000000 Sb\n0.646784 0.646784 0.000000 Pb\n0.994639 0.994639 0.000000 I\n0.754312 0.254312 0.500000 O\n0.254312 0.754312 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Pb",
"I",
"O"
],
"chemical_system": "I-O-Pb-Sb",
"density": 7.4047476439307545,
"density_atomic": 0.045701772772768434,
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"volume_molar": 13.177039739666979,
"formula_full": "Sb1 Pb1 I1 O2",
"formula_reduced": "SbPbIO2",
"formula_anonymous": "ABCD2",
"energy": -26.34011986,
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"spacegroup": 107
},
{
"id": "mp-867241",
"created_at": "2022-09-04T14:46:28.223108Z",
"structure_string": "Ac2 Ge1 Pd1\n1.0\n0.000000 3.863814 3.863814\n3.863814 0.000000 3.863814\n3.863814 3.863814 0.000000\nAc Ge Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.112034175603862,
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"formula_full": "Ac2 Ge1 Pd1",
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{
"id": "mp-757887",
"created_at": "2022-09-04T14:46:28.115964Z",
"structure_string": "Li8 Co4 Si16 O40\n1.0\n9.983921 0.000000 0.000000\n0.000000 6.944352 0.000000\n0.000000 5.965049 13.612585\nLi Co Si O\n8 4 16 40\ndirect\n0.859307 0.970469 0.419415 Li\n0.090212 0.545161 0.761176 Li\n0.590212 0.454839 0.738824 Li\n0.359307 0.029531 0.080585 Li\n0.640693 0.970469 0.919415 Li\n0.409788 0.545161 0.261176 Li\n0.909788 0.454839 0.238824 Li\n0.140693 0.029531 0.580585 Li\n0.864454 0.789753 0.661641 Co\n0.364454 0.210247 0.838359 Co\n0.635546 0.789753 0.161641 Co\n0.135546 0.210247 0.338359 Co\n0.726620 0.647548 0.864072 Si\n0.447038 0.666004 0.837746 Si\n0.027696 0.085223 0.168341 Si\n0.265781 0.788277 0.458464 Si\n0.765781 0.211723 0.041536 Si\n0.527696 0.914777 0.331659 Si\n0.773380 0.647548 0.364072 Si\n0.052962 0.666004 0.337746 Si\n0.947038 0.333996 0.662254 Si\n0.226620 0.352452 0.635928 Si\n0.472304 0.085223 0.668341 Si\n0.234219 0.788277 0.958464 Si\n0.734219 0.211723 0.541536 Si\n0.972304 0.914777 0.831659 Si\n0.552962 0.333996 0.162254 Si\n0.273380 0.352452 0.135928 Si\n0.551025 0.170413 0.279068 O\n0.696126 0.298151 0.118548 O\n0.178460 0.978886 0.465335 O\n0.988089 0.184353 0.246794 O\n0.421632 0.279661 0.105288 O\n0.718937 0.661998 0.753096 O\n0.176945 0.176722 0.118032 O\n0.419175 0.860236 0.420713 O\n0.774977 0.411625 0.935307 O\n0.919175 0.139764 0.079287 O\n0.676945 0.823278 0.381968 O\n0.972762 0.569121 0.651496 O\n0.472762 0.430879 0.848504 O\n0.274977 0.588375 0.564693 O\n0.921632 0.720339 0.394712 O\n0.488089 0.815647 0.253206 O\n0.678460 0.021114 0.034665 O\n0.196126 0.701849 0.381452 O\n0.051025 0.829587 0.220932 O\n0.218937 0.338002 0.746904 O\n0.781063 0.661998 0.253096 O\n0.948975 0.170413 0.779068 O\n0.803874 0.298151 0.618548 O\n0.321540 0.978886 0.965335 O\n0.511911 0.184353 0.746794 O\n0.078368 0.279661 0.605288 O\n0.725023 0.411625 0.435307 O\n0.527238 0.569121 0.151496 O\n0.027238 0.430879 0.348504 O\n0.323055 0.176722 0.618032 O\n0.080825 0.860236 0.920713 O\n0.225023 0.588375 0.064693 O\n0.580825 0.139764 0.579287 O\n0.823055 0.823278 0.881968 O\n0.281063 0.338002 0.246904 O\n0.578368 0.720339 0.894712 O\n0.011911 0.815647 0.753206 O\n0.821540 0.021114 0.534665 O\n0.303874 0.701849 0.881452 O\n0.448975 0.829587 0.720932 O\n",
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"formula_full": "Li8 Co4 Si16 O40",
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{
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"structure_string": "Ca6 Co2 N6\n1.0\n3.582945 -6.205843 0.000000\n3.582945 6.205843 0.000000\n0.000000 0.000000 4.971761\nCa Co N\n6 2 6\ndirect\n0.915148 0.638365 0.250000 Ca\n0.723217 0.084852 0.250000 Ca\n0.361635 0.276783 0.250000 Ca\n0.084852 0.361635 0.750000 Ca\n0.276783 0.915148 0.750000 Ca\n0.638365 0.723217 0.750000 Ca\n0.666667 0.333333 0.750000 Co\n0.333333 0.666667 0.250000 Co\n0.896042 0.595020 0.750000 N\n0.698978 0.103958 0.750000 N\n0.404980 0.301022 0.750000 N\n0.103958 0.404980 0.250000 N\n0.301022 0.896042 0.250000 N\n0.595020 0.698978 0.250000 N\n",
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"volume": 221.09614218127984,
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{
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"structure_string": "Al2 H2 O4\n1.0\n2.862746 0.000000 0.000000\n0.000000 4.186247 0.000000\n0.000000 0.000000 4.734166\nAl H O\n2 2 4\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.500000 0.739083 0.145168 O\n0.500000 0.260917 0.854832 O\n0.000000 0.760917 0.645168 O\n0.000000 0.239083 0.354832 O\n",
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{
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],
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"updated_at": "2021-11-28T01:37:36.184000Z",
"spacegroup": 216
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{
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"formula_full": "Ta8 Cr4 N4 O20",
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}
]
}