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{
"id": "mp-1262925",
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"structure_string": "Mg8 Si12\n1.0\n5.081813 0.434142 1.299387\n-1.477009 3.236206 -0.006242\n-1.477929 -0.621007 20.299633\nMg Si\n8 12\ndirect\n0.113325 0.354431 0.813126 Mg\n0.886635 0.245468 0.186900 Mg\n0.757004 0.680457 0.942880 Mg\n0.242991 0.919743 0.057104 Mg\n0.452806 0.529863 0.284561 Mg\n0.547188 0.070287 0.715438 Mg\n0.147026 0.375268 0.426307 Mg\n0.853046 0.224378 0.573678 Mg\n0.190107 0.398252 0.948963 Si\n0.810001 0.201803 0.050983 Si\n0.440705 0.020593 0.875718 Si\n0.559652 0.579643 0.124189 Si\n0.981514 0.793019 0.313481 Si\n0.018305 0.807236 0.686592 Si\n0.658025 0.626422 0.465435 Si\n0.341760 0.972604 0.534672 Si\n0.665281 0.137490 0.372224 Si\n0.334708 0.462849 0.627825 Si\n0.706281 0.649107 0.801878 Si\n0.293681 0.951008 0.198139 Si\n",
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{
"id": "mp-1222023",
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},
{
"id": "mp-720859",
"created_at": "2022-09-04T14:41:27.514600Z",
"structure_string": "V4 H44 N12 Cl20\n1.0\n6.967787 0.000000 0.000000\n0.000000 10.701475 0.000000\n0.000000 0.000000 13.789231\nV H N Cl\n4 44 12 20\ndirect\n0.312211 0.250000 0.611778 V\n0.187789 0.250000 0.111778 V\n0.687789 0.750000 0.388222 V\n0.812211 0.750000 0.888222 V\n0.443123 0.250000 0.426847 H\n0.056877 0.250000 0.926847 H\n0.556877 0.750000 0.573153 H\n0.943123 0.750000 0.073153 H\n0.594790 0.327287 0.495420 H\n0.905210 0.172713 0.995420 H\n0.405210 0.827287 0.504580 H\n0.094790 0.672713 0.004580 H\n0.405210 0.672713 0.504580 H\n0.094790 0.827287 0.004580 H\n0.594790 0.172713 0.495420 H\n0.905210 0.327287 0.995420 H\n0.755685 0.525837 0.594432 H\n0.744315 0.974163 0.094432 H\n0.244315 0.025837 0.405568 H\n0.255685 0.474163 0.905568 H\n0.244315 0.474163 0.405568 H\n0.255685 0.025837 0.905568 H\n0.755685 0.974163 0.594432 H\n0.744315 0.525837 0.094432 H\n0.987625 0.518581 0.629138 H\n0.512375 0.981419 0.129138 H\n0.012375 0.018581 0.370862 H\n0.487625 0.481419 0.870862 H\n0.012375 0.481419 0.370862 H\n0.487625 0.018581 0.870862 H\n0.987625 0.981419 0.629138 H\n0.512375 0.518581 0.129138 H\n0.829058 0.410209 0.669035 H\n0.670942 0.089791 0.169035 H\n0.170942 0.910209 0.330965 H\n0.329058 0.589791 0.830965 H\n0.170942 0.589791 0.330965 H\n0.329058 0.910209 0.830965 H\n0.829058 0.089791 0.669035 H\n0.670942 0.410209 0.169035 H\n0.814355 0.557909 0.710002 H\n0.685645 0.942091 0.210002 H\n0.185645 0.057909 0.289998 H\n0.314355 0.442091 0.789998 H\n0.185645 0.442091 0.289998 H\n0.314355 0.057909 0.789998 H\n0.814355 0.942091 0.710002 H\n0.685645 0.557909 0.210002 H\n0.508107 0.250000 0.493572 N\n0.991893 0.250000 0.993572 N\n0.491893 0.750000 0.506428 N\n0.008107 0.750000 0.006428 N\n0.846404 0.503299 0.650312 N\n0.653596 0.996701 0.150312 N\n0.153596 0.003299 0.349688 N\n0.346404 0.496701 0.849688 N\n0.153596 0.496701 0.349688 N\n0.346404 0.003299 0.849688 N\n0.846404 0.996701 0.650312 N\n0.653596 0.503299 0.150312 N\n0.319303 0.476254 0.605281 Cl\n0.180697 0.023746 0.105281 Cl\n0.680697 0.976254 0.394719 Cl\n0.819303 0.523746 0.894719 Cl\n0.680697 0.523746 0.394719 Cl\n0.819303 0.976254 0.894719 Cl\n0.319303 0.023746 0.605281 Cl\n0.180697 0.476254 0.105281 Cl\n0.051005 0.250000 0.501938 Cl\n0.448995 0.250000 0.001938 Cl\n0.948995 0.750000 0.498062 Cl\n0.551005 0.750000 0.998062 Cl\n0.105194 0.250000 0.750775 Cl\n0.394806 0.250000 0.250775 Cl\n0.894806 0.750000 0.249225 Cl\n0.605194 0.750000 0.749225 Cl\n0.588567 0.250000 0.714066 Cl\n0.911433 0.250000 0.214066 Cl\n0.411433 0.750000 0.285934 Cl\n0.088567 0.750000 0.785934 Cl\n",
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"elements": [
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"H",
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],
"chemical_system": "Cl-H-N-V",
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"volume": 1028.2022607953681,
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"formula_full": "V4 H44 N12 Cl20",
"formula_reduced": "VH11N3Cl5",
"formula_anonymous": "AB3C5D11",
"energy": -393.75820535,
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"updated_at": "2021-11-28T01:35:18.279000Z",
"spacegroup": 62
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{
"id": "mp-1072192",
"created_at": "2022-09-04T14:41:34.460697Z",
"structure_string": "Ti2 S4\n1.0\n2.310173 -4.001338 0.000000\n2.310173 4.001338 0.000000\n0.000000 0.000000 4.978660\nTi S\n2 4\ndirect\n0.333333 0.666667 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.750000 S\n0.666667 0.333333 0.250000 S\n",
"nsites": 6,
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{
"id": "mp-10270",
"created_at": "2022-09-04T14:41:34.462563Z",
"structure_string": "Sc1 Co3 C1\n1.0\n3.811560 0.000000 0.000000\n0.000000 3.811560 0.000000\n0.000000 0.000000 3.811560\nSc Co C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 C\n",
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{
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"structure_string": "Co6 Te2 O16\n1.0\n2.846898 -4.930971 0.000000\n2.846898 4.930971 0.000000\n0.000000 0.000000 9.038161\nCo Te O\n6 2 16\ndirect\n0.170526 0.829474 0.216230 Co\n0.170526 0.341053 0.216230 Co\n0.658947 0.829474 0.216230 Co\n0.341053 0.170526 0.716230 Co\n0.829474 0.658947 0.716230 Co\n0.829474 0.170526 0.716230 Co\n0.333333 0.666667 0.492967 Te\n0.666667 0.333333 0.992967 Te\n0.160782 0.839218 0.595331 O\n0.032418 0.516209 0.338119 O\n0.333333 0.666667 0.112984 O\n0.000000 0.000000 0.302627 O\n0.000000 0.000000 0.802627 O\n0.160782 0.321564 0.595331 O\n0.483791 0.967582 0.338119 O\n0.483791 0.516209 0.338119 O\n0.321564 0.160782 0.095331 O\n0.678436 0.839218 0.595331 O\n0.516209 0.483791 0.838119 O\n0.516209 0.032418 0.838119 O\n0.666667 0.333333 0.612984 O\n0.839218 0.678436 0.095331 O\n0.967582 0.483791 0.838119 O\n0.839218 0.160782 0.095331 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:41:27.480819Z",
"structure_string": "Na2 Mg2 Fe2 S6 O24\n1.0\n7.854040 -4.309915 0.000000\n7.854040 4.309915 0.000000\n5.488969 0.000000 7.080433\nNa Mg Fe S O\n2 2 2 6 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.147901 0.147901 0.147901 Mg\n0.852099 0.852099 0.852099 Mg\n0.351481 0.351481 0.351481 Fe\n0.648519 0.648519 0.648519 Fe\n0.755517 0.040015 0.451438 S\n0.040015 0.451438 0.755517 S\n0.451438 0.755517 0.040015 S\n0.548562 0.244483 0.959985 S\n0.959985 0.548562 0.244483 S\n0.244483 0.959985 0.548562 S\n0.276579 0.123801 0.517776 O\n0.517776 0.276579 0.123801 O\n0.913071 0.069616 0.272002 O\n0.123801 0.517776 0.276579 O\n0.581475 0.213790 0.436523 O\n0.793762 0.006581 0.608344 O\n0.069616 0.272002 0.913071 O\n0.213790 0.436523 0.581475 O\n0.436523 0.581475 0.213790 O\n0.391656 0.206238 0.993419 O\n0.727998 0.086929 0.930384 O\n0.006581 0.608344 0.793762 O\n0.993419 0.391656 0.206238 O\n0.272002 0.913071 0.069616 O\n0.608344 0.793762 0.006581 O\n0.563477 0.418525 0.786210 O\n0.786210 0.563477 0.418525 O\n0.930384 0.727998 0.086929 O\n0.206238 0.993419 0.391656 O\n0.418525 0.786210 0.563477 O\n0.876199 0.482224 0.723421 O\n0.086929 0.930384 0.727998 O\n0.482224 0.723421 0.876199 O\n0.723421 0.876199 0.482224 O\n",
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}