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{
"id": "mp-559481",
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"structure_string": "Ba4 V4 Cl4 O12\n1.0\n5.349380 0.000000 0.000000\n0.000000 7.543839 0.000000\n0.000000 0.000000 10.653380\nBa V Cl O\n4 4 4 12\ndirect\n0.750000 0.598057 0.306895 Ba\n0.250000 0.401943 0.693105 Ba\n0.250000 0.098057 0.193105 Ba\n0.750000 0.901943 0.806895 Ba\n0.250000 0.947979 0.539319 V\n0.250000 0.552021 0.039319 V\n0.750000 0.052021 0.460681 V\n0.750000 0.447979 0.960681 V\n0.750000 0.926497 0.105986 Cl\n0.250000 0.426497 0.394014 Cl\n0.250000 0.073503 0.894014 Cl\n0.750000 0.573503 0.605986 Cl\n0.993594 0.406002 0.093495 O\n0.493594 0.906002 0.406505 O\n0.506406 0.093998 0.593495 O\n0.006406 0.906002 0.406505 O\n0.750000 0.282337 0.859277 O\n0.250000 0.717663 0.140723 O\n0.493594 0.593998 0.906505 O\n0.506406 0.406002 0.093495 O\n0.993594 0.093998 0.593495 O\n0.750000 0.217663 0.359277 O\n0.250000 0.782337 0.640723 O\n0.006406 0.593998 0.906505 O\n",
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{
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"structure_string": "Ga1 H6 N2 F3\n1.0\n2.014377 5.030524 0.000000\n-2.014377 5.030524 0.000000\n0.000000 4.856123 5.180807\nGa H N F\n1 6 2 3\ndirect\n0.500000 0.500000 0.500000 Ga\n0.827564 0.827564 0.044592 H\n0.172436 0.172436 0.955408 H\n0.375110 0.967181 0.755011 H\n0.032819 0.624890 0.244989 H\n0.624890 0.032819 0.244989 H\n0.967181 0.375110 0.755011 H\n0.775561 0.775561 0.229034 N\n0.224439 0.224439 0.770966 N\n0.493153 0.493153 0.235733 F\n0.506847 0.506847 0.764267 F\n0.000000 0.000000 0.500000 F\n",
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"formula_full": "Ga1 H6 N2 F3",
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"updated_at": "2021-11-28T01:34:52.701000Z",
"spacegroup": 12
},
{
"id": "mp-1219089",
"created_at": "2022-09-04T14:40:23.305452Z",
"structure_string": "Sn3 Te1 Pb4 O13\n1.0\n6.644538 -3.792665 0.000000\n6.644538 3.792665 0.000000\n4.479706 0.000000 6.202131\nSn Te Pb O\n3 1 4 13\ndirect\n0.000318 0.500002 0.500002 Sn\n0.500002 0.000318 0.500002 Sn\n0.500002 0.500002 0.000318 Sn\n0.499595 0.499595 0.499595 Te\n0.500950 0.999022 0.999022 Pb\n0.999022 0.500950 0.999022 Pb\n0.999022 0.999022 0.500950 Pb\n0.999655 0.999655 0.999655 Pb\n0.829781 0.829781 0.425500 O\n0.429631 0.429631 0.808077 O\n0.829781 0.425500 0.829781 O\n0.429631 0.808077 0.429631 O\n0.425500 0.829781 0.829781 O\n0.808077 0.429631 0.429631 O\n0.172371 0.172371 0.572220 O\n0.568383 0.568383 0.193369 O\n0.172371 0.572220 0.172371 O\n0.568383 0.193369 0.568383 O\n0.572220 0.172371 0.172371 O\n0.193369 0.568383 0.568383 O\n0.126937 0.126937 0.126937 O\n",
"nsites": 21,
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"elements": [
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"formula_full": "Sn3 Te1 Pb4 O13",
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"spacegroup": 160
},
{
"id": "mp-757616",
"created_at": "2022-09-04T14:40:23.334004Z",
"structure_string": "Li2 Sn2 P8 O24\n1.0\n14.210624 0.000000 0.000000\n0.000000 5.409802 0.000000\n0.000000 0.674504 7.368476\nLi Sn P O\n2 2 8 24\ndirect\n0.006923 0.355938 0.098851 Li\n0.506923 0.644062 0.901149 Li\n0.237167 0.483251 0.508076 Sn\n0.737167 0.516749 0.491924 Sn\n0.096259 0.962775 0.555994 P\n0.382610 0.999128 0.449043 P\n0.671663 0.873299 0.095362 P\n0.316499 0.781717 0.108964 P\n0.816499 0.218283 0.891036 P\n0.171663 0.126701 0.904638 P\n0.882610 0.000872 0.550957 P\n0.596259 0.037225 0.444006 P\n0.263193 0.963199 0.959390 O\n0.119699 0.947452 0.768665 O\n0.856170 0.013387 0.760031 O\n0.607106 0.846793 0.940278 O\n0.492178 0.922446 0.458450 O\n0.658190 0.850404 0.551431 O\n0.333269 0.802191 0.572120 O\n0.096633 0.701323 0.500233 O\n0.872679 0.734296 0.508139 O\n0.246255 0.613479 0.213251 O\n0.705771 0.638293 0.201764 O\n0.396886 0.666247 0.020325 O\n0.896886 0.333753 0.979675 O\n0.205771 0.361707 0.798236 O\n0.746255 0.386521 0.786749 O\n0.372679 0.265704 0.491861 O\n0.596633 0.298677 0.499767 O\n0.833269 0.197809 0.427880 O\n0.158190 0.149596 0.448569 O\n0.992178 0.077554 0.541550 O\n0.107106 0.153207 0.059722 O\n0.356170 0.986613 0.239969 O\n0.619699 0.052548 0.231335 O\n0.763193 0.036801 0.040610 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Li-O-P-Sn",
"density": 2.5886648180006686,
"density_atomic": 0.06355215896138963,
"volume": 566.4638399125257,
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"formula_full": "Li2 Sn2 P8 O24",
"formula_reduced": "LiSn(PO3)4",
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"energy": -262.76732178,
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"updated_at": "2021-11-28T01:34:54.269000Z",
"spacegroup": 4
},
{
"id": "mp-1191678",
"created_at": "2022-09-04T14:45:18.494226Z",
"structure_string": "K6 Na2 Mn2 Cl12\n1.0\n5.862274 -6.093991 0.000000\n5.862274 6.093991 0.000000\n-0.472594 0.000000 8.442727\nK Na Mn Cl\n6 2 2 12\ndirect\n0.127528 0.372472 0.750000 K\n0.750000 0.127528 0.372472 K\n0.372472 0.750000 0.127528 K\n0.250000 0.872472 0.627528 K\n0.627528 0.250000 0.872472 K\n0.872472 0.627528 0.250000 K\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.210905 0.544624 0.418550 Cl\n0.418550 0.210905 0.544624 Cl\n0.544624 0.418550 0.210905 Cl\n0.918550 0.044624 0.710905 Cl\n0.710905 0.918550 0.044624 Cl\n0.044624 0.710905 0.918550 Cl\n0.789095 0.455376 0.581450 Cl\n0.581450 0.789095 0.455376 Cl\n0.455376 0.581450 0.789095 Cl\n0.081450 0.955376 0.289095 Cl\n0.289095 0.081450 0.955376 Cl\n0.955376 0.289095 0.081450 Cl\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.036470525159050825,
"volume": 603.2268497384196,
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"formula_full": "K6 Na2 Mn2 Cl12",
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"energy": -94.76234469,
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{
"id": "mp-757127",
"created_at": "2022-09-04T14:45:19.293513Z",
"structure_string": "Li2 Si6 Bi2 O16\n1.0\n7.175041 0.000000 0.000000\n-1.248093 7.380760 0.000000\n-2.248844 -3.450648 6.586369\nLi Si Bi O\n2 6 2 16\ndirect\n0.813054 0.193580 0.841617 Li\n0.333261 0.582652 0.826467 Li\n0.659068 0.410353 0.171806 Si\n0.629670 0.207153 0.442379 Si\n0.767116 0.827703 0.186573 Si\n0.215713 0.836028 0.188921 Si\n0.217361 0.151499 0.785280 Si\n0.376975 0.790608 0.555308 Si\n0.116892 0.278211 0.357068 Bi\n0.831600 0.729441 0.749499 Bi\n0.843141 0.324890 0.133004 O\n0.743253 0.047073 0.328362 O\n0.438926 0.305798 0.980199 O\n0.379809 0.074692 0.325048 O\n0.013029 0.895214 0.227686 O\n0.635530 0.389486 0.369802 O\n0.720618 0.662599 0.267430 O\n0.727507 0.331524 0.681572 O\n0.292480 0.706814 0.305401 O\n0.169573 0.281251 0.656929 O\n0.305723 0.584098 0.575914 O\n0.042627 0.080839 0.862630 O\n0.623017 0.897021 0.659314 O\n0.647369 0.738821 0.945278 O\n0.252862 0.941430 0.644437 O\n0.167628 0.730620 0.952872 O\n",
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"formula_full": "Li2 Si6 Bi2 O16",
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{
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"structure_string": "Dy1 V2 Fe10 N1\n1.0\n0.000000 0.000000 4.740963\n-4.290626 4.258151 2.370482\n-4.290626 -4.258151 -2.370482\nDy V Fe N\n1 2 10 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.000000 0.358667 0.358667 V\n0.000000 0.641333 0.641333 V\n0.724666 0.775334 0.224666 Fe\n0.275334 0.224666 0.775334 Fe\n0.500000 0.776867 0.776867 Fe\n0.500000 0.223133 0.223133 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.639696 0.360304 0.639696 Fe\n0.360304 0.639696 0.360304 Fe\n0.500000 0.000000 0.000000 N\n",
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{
"id": "mp-1036724",
"created_at": "2022-09-04T14:45:20.333909Z",
"structure_string": "Mg30 Ti1 Sn1 O32\n1.0\n8.615943 0.000000 0.000000\n0.000000 8.615943 0.000000\n0.000000 0.000000 8.611797\nMg Ti Sn O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256001 0.000000 0.252842 Mg\n0.256001 0.000000 0.747158 Mg\n0.743999 0.000000 0.252842 Mg\n0.743999 0.000000 0.747158 Mg\n0.250852 0.500000 0.250507 Mg\n0.250852 0.500000 0.749493 Mg\n0.749148 0.500000 0.250507 Mg\n0.749148 0.500000 0.749493 Mg\n0.000000 0.256001 0.252842 Mg\n0.000000 0.256001 0.747158 Mg\n0.500000 0.250852 0.250507 Mg\n0.500000 0.250852 0.749493 Mg\n0.000000 0.743999 0.252842 Mg\n0.000000 0.743999 0.747158 Mg\n0.500000 0.749148 0.250507 Mg\n0.500000 0.749148 0.749493 Mg\n0.254102 0.254102 0.000000 Mg\n0.250721 0.250721 0.500000 Mg\n0.745898 0.254102 0.000000 Mg\n0.749279 0.250721 0.500000 Mg\n0.254102 0.745898 0.000000 Mg\n0.250721 0.749279 0.500000 Mg\n0.745898 0.745898 0.000000 Mg\n0.749279 0.749279 0.500000 Mg\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.000000 0.271303 0.000000 O\n0.000000 0.257164 0.500000 O\n0.500000 0.253409 0.000000 O\n0.500000 0.251183 0.500000 O\n0.000000 0.728697 0.000000 O\n0.000000 0.742836 0.500000 O\n0.500000 0.746591 0.000000 O\n0.500000 0.748817 0.500000 O\n0.249252 0.249252 0.249763 O\n0.249252 0.249252 0.750237 O\n0.750748 0.249252 0.249763 O\n0.750748 0.249252 0.750237 O\n0.249252 0.750748 0.249763 O\n0.249252 0.750748 0.750237 O\n0.750748 0.750748 0.249763 O\n0.750748 0.750748 0.750237 O\n0.000000 0.000000 0.266720 O\n0.000000 0.000000 0.733280 O\n0.500000 0.000000 0.253124 O\n0.500000 0.000000 0.746876 O\n0.000000 0.500000 0.253124 O\n0.000000 0.500000 0.746876 O\n0.500000 0.500000 0.250719 O\n0.500000 0.500000 0.749281 O\n0.271303 0.000000 0.000000 O\n0.257164 0.000000 0.500000 O\n0.728697 0.000000 0.000000 O\n0.742836 0.000000 0.500000 O\n0.253409 0.500000 0.000000 O\n0.251183 0.500000 0.500000 O\n0.746591 0.500000 0.000000 O\n0.748817 0.500000 0.500000 O\n",
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"formula_full": "Mg30 Ti1 Sn1 O32",
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{
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"created_at": "2022-09-04T14:45:07.406571Z",
"structure_string": "Fe2 N6 Cl2 O6\n1.0\n3.856154 -6.679055 0.000000\n3.856154 6.679055 0.000000\n0.000000 0.000000 6.325837\nFe N Cl O\n2 6 2 6\ndirect\n0.333333 0.666667 0.786884 Fe\n0.666667 0.333333 0.286884 Fe\n0.794313 0.205687 0.183329 N\n0.588625 0.794313 0.683329 N\n0.205687 0.794313 0.683329 N\n0.411375 0.205687 0.183329 N\n0.794313 0.588625 0.183329 N\n0.205687 0.411375 0.683329 N\n0.333333 0.666667 0.146474 Cl\n0.666667 0.333333 0.646474 Cl\n0.861682 0.138318 0.063941 O\n0.138318 0.276635 0.563941 O\n0.138318 0.861682 0.563941 O\n0.276635 0.138318 0.063941 O\n0.723365 0.861682 0.563941 O\n0.861682 0.723365 0.063941 O\n",
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"formula_full": "Li2 Co2 P8 O24",
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{
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"structure_string": "K4 Ga4 Cu4 F24\n1.0\n10.115373 0.000000 0.000000\n0.000000 6.831865 0.000000\n0.000000 0.567819 7.413518\nK Ga Cu F\n4 4 4 24\ndirect\n0.115866 0.500225 0.241020 K\n0.884134 0.499775 0.758980 K\n0.615866 0.999775 0.758980 K\n0.384134 0.000225 0.241020 K\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.732997 0.183986 0.257444 Cu\n0.232997 0.316014 0.742556 Cu\n0.267003 0.816014 0.742556 Cu\n0.767003 0.683986 0.257444 Cu\n0.942512 0.749140 0.448845 F\n0.979230 0.915272 0.754898 F\n0.819541 0.098230 0.489768 F\n0.160222 0.864370 0.028108 F\n0.839778 0.135630 0.971892 F\n0.331966 0.077132 0.754879 F\n0.479230 0.584728 0.245102 F\n0.520770 0.415272 0.754898 F\n0.557488 0.249140 0.448845 F\n0.057488 0.250860 0.551155 F\n0.339778 0.364370 0.028108 F\n0.319541 0.401770 0.510232 F\n0.168034 0.577132 0.754879 F\n0.660222 0.635630 0.971892 F\n0.407881 0.741071 0.923449 F\n0.020770 0.084728 0.245102 F\n0.180459 0.901770 0.510232 F\n0.680459 0.598230 0.489768 F\n0.831966 0.422868 0.245121 F\n0.092119 0.241071 0.923449 F\n0.668034 0.922868 0.245121 F\n0.592119 0.258929 0.076551 F\n0.907881 0.758929 0.076551 F\n0.442512 0.750860 0.551155 F\n",
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}