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{
"id": "mp-1182756",
"created_at": "2022-09-04T14:48:07.649890Z",
"structure_string": "Cs10 Tc12 S16 Br14\n1.0\n19.138878 -5.150073 0.000000\n19.138878 5.150073 0.000000\n17.753047 0.000000 8.811880\nCs Tc S Br\n10 12 16 14\ndirect\n0.250000 0.918349 0.581651 Cs\n0.581651 0.250000 0.918349 Cs\n0.918349 0.581651 0.250000 Cs\n0.081651 0.418349 0.750000 Cs\n0.750000 0.081651 0.418349 Cs\n0.418349 0.750000 0.081651 Cs\n0.670348 0.670348 0.670348 Cs\n0.170348 0.170348 0.170348 Cs\n0.329652 0.329652 0.329652 Cs\n0.829652 0.829652 0.829652 Cs\n0.135331 0.844349 0.964087 Tc\n0.964087 0.135331 0.844349 Tc\n0.844349 0.964087 0.135331 Tc\n0.464087 0.344349 0.635331 Tc\n0.635331 0.464087 0.344349 Tc\n0.344349 0.635331 0.464087 Tc\n0.864669 0.155651 0.035913 Tc\n0.035913 0.864669 0.155651 Tc\n0.155651 0.035913 0.864669 Tc\n0.535913 0.655651 0.364669 Tc\n0.364669 0.535913 0.655651 Tc\n0.655651 0.364669 0.535913 Tc\n0.299428 0.765616 0.986841 S\n0.986841 0.299428 0.765616 S\n0.765616 0.986841 0.299428 S\n0.486841 0.265616 0.799428 S\n0.799428 0.486841 0.265616 S\n0.265616 0.799428 0.486841 S\n0.700572 0.234384 0.013159 S\n0.013159 0.700572 0.234384 S\n0.234384 0.013159 0.700572 S\n0.513159 0.734384 0.200572 S\n0.200572 0.513159 0.734384 S\n0.734384 0.200572 0.513159 S\n0.948133 0.948133 0.948133 S\n0.448133 0.448133 0.448133 S\n0.051867 0.051867 0.051867 S\n0.551867 0.551867 0.551867 S\n0.332501 0.625593 0.909124 Br\n0.909124 0.332501 0.625593 Br\n0.625593 0.909124 0.332501 Br\n0.409124 0.125593 0.832501 Br\n0.832501 0.409124 0.125593 Br\n0.125593 0.832501 0.409124 Br\n0.667499 0.374407 0.090876 Br\n0.090876 0.667499 0.374407 Br\n0.374407 0.090876 0.667499 Br\n0.590876 0.874407 0.167499 Br\n0.167499 0.590876 0.874407 Br\n0.874407 0.167499 0.590876 Br\n0.250000 0.250000 0.250000 Br\n0.750000 0.750000 0.750000 Br\n",
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"elements": [
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"Tc",
"S",
"Br"
],
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"density": 3.9543945462029466,
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"volume": 1737.1144344140473,
"volume_molar": 20.11759161590227,
"formula_full": "Cs10 Tc12 S16 Br14",
"formula_reduced": "Cs5Tc6S8Br7",
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"energy": -295.58255938,
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"updated_at": "2021-11-28T01:38:29.743000Z",
"spacegroup": 167
},
{
"id": "mp-562506",
"created_at": "2022-09-04T14:47:58.304996Z",
"structure_string": "Sr2 Co24 O38\n1.0\n2.898043 -5.019557 0.000000\n2.898043 5.019557 0.000000\n0.000000 0.000000 22.398998\nSr Co O\n2 24 38\ndirect\n0.666667 0.333333 0.250000 Sr\n0.333333 0.666667 0.750000 Sr\n0.167122 0.832878 0.889830 Co\n0.666667 0.333333 0.806719 Co\n0.832878 0.167122 0.389830 Co\n0.665756 0.832878 0.610170 Co\n0.000000 0.000000 0.000000 Co\n0.666667 0.333333 0.527094 Co\n0.832878 0.665756 0.110170 Co\n0.333333 0.666667 0.472906 Co\n0.333333 0.666667 0.027094 Co\n0.167122 0.334244 0.610170 Co\n0.832878 0.167122 0.110170 Co\n0.334244 0.167122 0.110170 Co\n0.832878 0.665756 0.389830 Co\n0.167122 0.334244 0.889830 Co\n0.000000 0.000000 0.500000 Co\n0.665756 0.832878 0.889830 Co\n0.666667 0.333333 0.972906 Co\n0.333333 0.666667 0.193281 Co\n0.167122 0.832878 0.610170 Co\n0.000000 0.000000 0.250000 Co\n0.333333 0.666667 0.306719 Co\n0.666667 0.333333 0.693281 Co\n0.000000 0.000000 0.750000 Co\n0.334244 0.167122 0.389830 Co\n0.333333 0.666667 0.560602 O\n0.666667 0.333333 0.060602 O\n0.000000 0.000000 0.838951 O\n0.501523 0.003046 0.847275 O\n0.498477 0.996954 0.347275 O\n0.000000 0.000000 0.161049 O\n0.333333 0.666667 0.939398 O\n0.703638 0.851819 0.446053 O\n0.498477 0.501523 0.347275 O\n0.501523 0.498477 0.847275 O\n0.148181 0.296362 0.053947 O\n0.148181 0.851819 0.053947 O\n0.296362 0.148181 0.946053 O\n0.498477 0.501523 0.152725 O\n0.851819 0.703638 0.553947 O\n0.501523 0.003046 0.652725 O\n0.996954 0.498477 0.847275 O\n0.851819 0.148181 0.553947 O\n0.188844 0.811156 0.250000 O\n0.501523 0.498477 0.652725 O\n0.003046 0.501523 0.347275 O\n0.811156 0.622312 0.750000 O\n0.148181 0.851819 0.446053 O\n0.811156 0.188844 0.750000 O\n0.003046 0.501523 0.152725 O\n0.498477 0.996954 0.152725 O\n0.851819 0.703638 0.946053 O\n0.148181 0.296362 0.446053 O\n0.996954 0.498477 0.652725 O\n0.703638 0.851819 0.053947 O\n0.851819 0.148181 0.946053 O\n0.296362 0.148181 0.553947 O\n0.000000 0.000000 0.338951 O\n0.666667 0.333333 0.439398 O\n0.622312 0.811156 0.250000 O\n0.000000 0.000000 0.661049 O\n0.377688 0.188844 0.750000 O\n0.188844 0.377688 0.250000 O\n",
"nsites": 64,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 5.599789280926626,
"density_atomic": 0.09820897356249512,
"volume": 651.6716108357828,
"volume_molar": 6.131965890232851,
"formula_full": "Sr2 Co24 O38",
"formula_reduced": "SrCo12O19",
"formula_anonymous": "AB12C19",
"energy": -449.56498585,
"energy_per_atom": -7.02445290390625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:29.745000Z",
"spacegroup": 194
},
{
"id": "mp-1183133",
"created_at": "2022-09-04T14:48:07.595227Z",
"structure_string": "Al1 Ir1 O3\n1.0\n3.664087 0.000000 0.000000\n0.000000 3.664087 0.000000\n0.000000 0.000000 3.664087\nAl Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"Ir",
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],
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"density": 9.019509478935857,
"density_atomic": 0.10164187626629342,
"volume": 49.1923229250551,
"volume_molar": 5.924861859321136,
"formula_full": "Al1 Ir1 O3",
"formula_reduced": "AlIrO3",
"formula_anonymous": "ABC3",
"energy": -33.43165328,
"energy_per_atom": -6.686330656,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:29.746000Z",
"spacegroup": 221
},
{
"id": "mp-1226281",
"created_at": "2022-09-04T14:48:01.104916Z",
"structure_string": "Cr1 Ag1 P2 Se6\n1.0\n5.526118 3.190627 0.000000\n-5.526118 3.190627 0.000000\n0.000000 2.054924 7.057522\nCr Ag P Se\n1 1 2 6\ndirect\n0.333657 0.666343 0.000000 Cr\n0.666857 0.333143 0.000000 Ag\n0.050499 0.051059 0.842717 P\n0.948941 0.949501 0.157283 P\n0.120616 0.434788 0.758445 Se\n0.391967 0.035043 0.758228 Se\n0.964957 0.608033 0.241772 Se\n0.565212 0.879384 0.241555 Se\n0.720597 0.763304 0.759104 Se\n0.236696 0.279403 0.240896 Se\n",
"nsites": 10,
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"elements": [
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"Ag",
"P",
"Se"
],
"chemical_system": "Ag-Cr-P-Se",
"density": 4.641011583473892,
"density_atomic": 0.040181077021499347,
"volume": 248.87336879121943,
"volume_molar": 14.987504582761145,
"formula_full": "Cr1 Ag1 P2 Se6",
"formula_reduced": "CrAg(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -49.5063641,
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"updated_at": "2021-11-28T01:38:29.746000Z",
"spacegroup": 5
},
{
"id": "mp-1024963",
"created_at": "2022-09-04T14:48:10.445619Z",
"structure_string": "Tb1 Co2 B2 C1\n1.0\n-1.774477 1.774477 5.139977\n1.774477 -1.774477 5.139977\n1.774477 1.774477 -5.139977\nTb Co B C\n1 2 2 1\ndirect\n0.500000 0.500000 0.000000 Tb\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.146107 0.146107 0.000000 B\n0.853893 0.853893 0.000000 B\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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"B",
"C"
],
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"density_atomic": 0.09268070618087532,
"volume": 64.73839321304288,
"volume_molar": 6.49772860841955,
"formula_full": "Tb1 Co2 B2 C1",
"formula_reduced": "TbCo2B2C",
"formula_anonymous": "ABC2D2",
"energy": -44.07646642,
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"updated_at": "2021-11-28T01:38:29.747000Z",
"spacegroup": 139
},
{
"id": "mp-1198114",
"created_at": "2022-09-04T14:48:11.720888Z",
"structure_string": "Rb4 Sb12 Se20\n1.0\n4.125988 0.000000 0.000000\n0.000000 12.329920 0.000000\n0.000000 0.000000 22.545991\nRb Sb Se\n4 12 20\ndirect\n0.250000 0.650617 0.589659 Rb\n0.250000 0.849383 0.089659 Rb\n0.750000 0.349383 0.410341 Rb\n0.750000 0.150617 0.910341 Rb\n0.250000 0.949694 0.694405 Sb\n0.250000 0.550306 0.194405 Sb\n0.750000 0.050306 0.305595 Sb\n0.750000 0.449694 0.805595 Sb\n0.750000 0.806003 0.832040 Sb\n0.750000 0.693997 0.332040 Sb\n0.250000 0.193997 0.167960 Sb\n0.250000 0.306003 0.667960 Sb\n0.750000 0.108511 0.560782 Sb\n0.750000 0.391489 0.060782 Sb\n0.250000 0.891489 0.439218 Sb\n0.250000 0.608511 0.939218 Sb\n0.750000 0.797603 0.698516 Se\n0.750000 0.702397 0.198516 Se\n0.250000 0.202397 0.301484 Se\n0.250000 0.297603 0.801484 Se\n0.750000 0.132023 0.682511 Se\n0.750000 0.367977 0.182511 Se\n0.250000 0.867977 0.317489 Se\n0.250000 0.632023 0.817489 Se\n0.250000 0.961424 0.827646 Se\n0.250000 0.538576 0.327646 Se\n0.750000 0.038576 0.172354 Se\n0.750000 0.461424 0.672354 Se\n0.750000 0.775368 0.954802 Se\n0.750000 0.724632 0.454802 Se\n0.250000 0.224632 0.045198 Se\n0.250000 0.275368 0.545198 Se\n0.250000 0.943648 0.571362 Se\n0.250000 0.556352 0.071362 Se\n0.750000 0.056352 0.428638 Se\n0.750000 0.443648 0.928638 Se\n",
"nsites": 36,
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"elements": [
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"Sb",
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],
"chemical_system": "Rb-Sb-Se",
"density": 4.896544481144317,
"density_atomic": 0.03138664910714486,
"volume": 1146.9844989538867,
"volume_molar": 19.186950283995493,
"formula_full": "Rb4 Sb12 Se20",
"formula_reduced": "RbSb3Se5",
"formula_anonymous": "AB3C5",
"energy": -149.13668366999997,
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"spacegroup": 62
},
{
"id": "mp-1195170",
"created_at": "2022-09-04T14:48:08.934406Z",
"structure_string": "Ni10 H4 Se12 Cl8 O32\n1.0\n0.000000 -8.575910 0.000000\n-11.078377 4.287955 0.000000\n6.228394 0.000000 -11.431453\nNi H Se Cl O\n10 4 12 8 32\ndirect\n0.078465 0.328269 0.191301 Ni\n0.750196 0.671731 0.308699 Ni\n0.921535 0.671731 0.808699 Ni\n0.249804 0.328269 0.691301 Ni\n0.953128 0.513277 0.123949 Ni\n0.439852 0.486723 0.376051 Ni\n0.046872 0.486723 0.876051 Ni\n0.560148 0.513277 0.623949 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.680384 0.046133 0.924333 H\n0.634251 0.953867 0.575667 H\n0.319616 0.953867 0.075667 H\n0.365749 0.046133 0.424333 H\n0.741341 0.361474 0.289219 Se\n0.379866 0.638526 0.210781 Se\n0.258659 0.638526 0.710781 Se\n0.620134 0.361474 0.789219 Se\n0.600511 0.767729 0.900145 Se\n0.832782 0.232271 0.599855 Se\n0.399489 0.232271 0.099855 Se\n0.167218 0.767729 0.400145 Se\n0.910518 0.197511 0.900267 Se\n0.713007 0.802489 0.599733 Se\n0.089482 0.802489 0.099733 Se\n0.286993 0.197511 0.400267 Se\n0.950386 0.119231 0.197420 Cl\n0.831155 0.880769 0.302580 Cl\n0.049614 0.880769 0.802580 Cl\n0.168845 0.119231 0.697420 Cl\n0.160918 0.477389 0.403157 Cl\n0.683530 0.522611 0.096843 Cl\n0.839082 0.522611 0.596843 Cl\n0.316470 0.477389 0.903157 Cl\n0.864927 0.373150 0.188161 O\n0.491777 0.626850 0.311839 O\n0.135073 0.626850 0.811839 O\n0.508223 0.373150 0.688161 O\n0.743482 0.930300 0.947098 O\n0.813182 0.069700 0.552902 O\n0.256518 0.069700 0.052902 O\n0.186818 0.930300 0.447098 O\n0.026610 0.196881 0.008300 O\n0.829729 0.803119 0.491700 O\n0.973390 0.803119 0.991700 O\n0.170271 0.196881 0.508300 O\n0.678372 0.494160 0.330206 O\n0.184212 0.505840 0.169794 O\n0.321628 0.505840 0.669794 O\n0.815788 0.494160 0.830206 O\n0.317755 0.329931 0.208537 O\n0.987823 0.670069 0.291463 O\n0.682245 0.670069 0.791463 O\n0.012177 0.329931 0.708537 O\n0.543661 0.216740 0.193567 O\n0.326921 0.783260 0.306433 O\n0.456339 0.783260 0.806433 O\n0.673079 0.216740 0.693567 O\n0.071154 0.635826 0.046497 O\n0.435328 0.364174 0.453503 O\n0.928846 0.364174 0.953503 O\n0.564672 0.635826 0.546497 O\n0.695553 0.132097 0.921683 O\n0.563456 0.867903 0.578317 O\n0.304447 0.867903 0.078317 O\n0.436544 0.132097 0.421683 O\n",
"nsites": 66,
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"elements": [
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"H",
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"Cl",
"O"
],
"chemical_system": "Cl-H-Ni-O-Se",
"density": 3.568691526257253,
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"volume": 1086.0699310503746,
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"formula_full": "Ni10 H4 Se12 Cl8 O32",
"formula_reduced": "Ni5H2Se6(ClO4)4",
"formula_anonymous": "A2B4C5D6E16",
"energy": -368.34028831,
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"spacegroup": 15
},
{
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},
{
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{
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{
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{
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"structure_string": "Pr6 Tm2\n1.0\n3.676779 -6.368368 0.000000\n3.676779 6.368368 0.000000\n0.000000 0.000000 5.996971\nPr Tm\n6 2\ndirect\n0.168412 0.336824 0.250000 Pr\n0.663176 0.831588 0.250000 Pr\n0.168412 0.831588 0.250000 Pr\n0.831588 0.663176 0.750000 Pr\n0.336824 0.168412 0.750000 Pr\n0.831588 0.168412 0.750000 Pr\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n",
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]
}