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{
"id": "mp-647708",
"created_at": "2022-09-04T14:43:20.410818Z",
"structure_string": "Bi2 Ir6 C18 O18\n1.0\n8.185833 0.000000 0.000000\n3.294722 8.519555 0.000000\n2.338724 0.220540 11.913755\nBi Ir C O\n2 6 18 18\ndirect\n0.055070 0.189628 0.411409 Bi\n0.944930 0.810372 0.588591 Bi\n0.851750 0.574176 0.716457 Ir\n0.037455 0.216818 0.183449 Ir\n0.630052 0.893199 0.742447 Ir\n0.369948 0.106801 0.257553 Ir\n0.962545 0.783182 0.816551 Ir\n0.148250 0.425824 0.283543 Ir\n0.868734 0.732012 0.967137 C\n0.922927 0.588379 0.320804 C\n0.791416 0.343652 0.209681 C\n0.608006 0.108464 0.741248 C\n0.131266 0.267988 0.032863 C\n0.018478 0.018220 0.167567 C\n0.727206 0.528704 0.614338 C\n0.077073 0.411621 0.679196 C\n0.753943 0.499053 0.858121 C\n0.208584 0.656348 0.790319 C\n0.523946 0.103821 0.357634 C\n0.246057 0.500947 0.141879 C\n0.496811 0.863428 0.886076 C\n0.391994 0.891536 0.258752 C\n0.272794 0.471296 0.385662 C\n0.503189 0.136572 0.113924 C\n0.476054 0.896179 0.642366 C\n0.981522 0.981780 0.832433 C\n0.376337 0.898838 0.585055 O\n0.402261 0.761659 0.257562 O\n0.994687 0.102586 0.841374 O\n0.640940 0.418821 0.226709 O\n0.359060 0.581179 0.773291 O\n0.410922 0.851841 0.972213 O\n0.623663 0.101162 0.414945 O\n0.696494 0.448689 0.941209 O\n0.597739 0.238341 0.742438 O\n0.589078 0.148159 0.027787 O\n0.788004 0.690509 0.343973 O\n0.211996 0.309491 0.656027 O\n0.303506 0.551311 0.058791 O\n0.005313 0.897414 0.158626 O\n0.346078 0.500618 0.448685 O\n0.187524 0.295915 0.941309 O\n0.812476 0.704085 0.058691 O\n0.653922 0.499382 0.551315 O\n",
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"formula_full": "Bi2 Ir6 C18 O18",
"formula_reduced": "BiIr3(CO)9",
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"spacegroup": 2
},
{
"id": "mp-1187836",
"created_at": "2022-09-04T14:43:20.411492Z",
"structure_string": "Y1 Cd1 Rh2\n1.0\n0.000000 3.330930 3.330930\n3.330930 0.000000 3.330930\n3.330930 3.330930 0.000000\nY Cd Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-Rh-Y",
"density": 9.146467498850901,
"density_atomic": 0.054116970631098014,
"volume": 73.9139673443107,
"volume_molar": 11.128007886937061,
"formula_full": "Y1 Cd1 Rh2",
"formula_reduced": "YCdRh2",
"formula_anonymous": "ABC2",
"energy": -24.27894665,
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"updated_at": "2021-11-28T01:36:17.333000Z",
"spacegroup": 225
},
{
"id": "mp-1197769",
"created_at": "2022-09-04T14:43:20.304728Z",
"structure_string": "Rb4 Sb16 S28 O4\n1.0\n26.823754 0.000000 0.000000\n0.000000 7.520524 0.000000\n0.000000 6.300695 7.758827\nRb Sb S O\n4 16 28 4\ndirect\n0.567011 0.689175 0.349038 Rb\n0.932989 0.689175 0.849038 Rb\n0.432989 0.310825 0.650962 Rb\n0.067011 0.310825 0.150962 Rb\n0.678833 0.197024 0.402713 Sb\n0.821167 0.197024 0.902713 Sb\n0.321167 0.802976 0.597287 Sb\n0.178833 0.802976 0.097287 Sb\n0.677054 0.191923 0.796547 Sb\n0.822946 0.191923 0.296547 Sb\n0.322946 0.808077 0.203453 Sb\n0.177054 0.808077 0.703453 Sb\n0.616101 0.466000 0.967833 Sb\n0.883899 0.466000 0.467833 Sb\n0.383899 0.534000 0.032167 Sb\n0.116101 0.534000 0.532167 Sb\n0.743279 0.661132 0.382893 Sb\n0.756721 0.661132 0.882893 Sb\n0.256721 0.338868 0.617107 Sb\n0.243279 0.338868 0.117107 Sb\n0.520174 0.627428 0.864783 S\n0.979826 0.627428 0.364783 S\n0.479826 0.372572 0.135217 S\n0.020174 0.372572 0.635217 S\n0.595208 0.193570 0.920528 S\n0.904792 0.193570 0.420528 S\n0.404792 0.806430 0.079472 S\n0.095208 0.806430 0.579472 S\n0.768684 0.261749 0.570577 S\n0.731316 0.261749 0.070577 S\n0.231316 0.738251 0.429423 S\n0.268684 0.738251 0.929423 S\n0.678389 0.622631 0.581917 S\n0.821611 0.622631 0.081917 S\n0.321611 0.377369 0.418083 S\n0.178389 0.377369 0.918083 S\n0.596366 0.212926 0.274774 S\n0.903634 0.212926 0.774774 S\n0.403634 0.787074 0.725226 S\n0.096366 0.787074 0.225226 S\n0.681270 0.627076 0.210848 S\n0.818730 0.627076 0.710848 S\n0.318730 0.372924 0.789152 S\n0.181270 0.372924 0.289152 S\n0.622243 0.122959 0.632561 S\n0.877757 0.122959 0.132561 S\n0.377757 0.877041 0.367439 S\n0.122243 0.877041 0.867439 S\n0.506954 0.561385 0.753470 O\n0.993046 0.561385 0.253470 O\n0.493046 0.438615 0.246530 O\n0.006954 0.438615 0.746530 O\n",
"nsites": 52,
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"elements": [
"Rb",
"Sb",
"S",
"O"
],
"chemical_system": "O-Rb-S-Sb",
"density": 3.449973142046233,
"density_atomic": 0.03322305889848534,
"volume": 1565.177973493907,
"volume_molar": 18.12638859775357,
"formula_full": "Rb4 Sb16 S28 O4",
"formula_reduced": "RbSb4S7O",
"formula_anonymous": "ABC4D7",
"energy": -230.96762563,
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"updated_at": "2021-11-28T01:36:08.962000Z",
"spacegroup": 14
},
{
"id": "mp-1329064",
"created_at": "2022-09-04T14:43:20.311002Z",
"structure_string": "V4 Zn2 S10\n1.0\n3.995940 0.000000 0.000000\n0.000000 5.937030 0.000000\n0.000000 0.000000 14.323063\nV Zn S\n4 2 10\ndirect\n0.000000 0.083579 0.842573 V\n0.500000 0.916421 0.657427 V\n0.500000 0.916421 0.342573 V\n0.000000 0.083579 0.157427 V\n0.500000 0.681850 0.000000 Zn\n0.000000 0.318150 0.500000 Zn\n0.500000 0.079718 0.500000 S\n0.000000 0.920282 0.000000 S\n0.500000 0.885457 0.822928 S\n0.000000 0.114543 0.677072 S\n0.500000 0.885457 0.177072 S\n0.000000 0.114543 0.322928 S\n0.000000 0.419231 0.112163 S\n0.500000 0.580769 0.387837 S\n0.500000 0.580769 0.612163 S\n0.000000 0.419231 0.887837 S\n",
"nsites": 16,
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"elements": [
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"Zn",
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],
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"density": 3.2020006674196595,
"density_atomic": 0.047086442375038895,
"volume": 339.800570885385,
"volume_molar": 12.789542926250913,
"formula_full": "V4 Zn2 S10",
"formula_reduced": "V2ZnS5",
"formula_anonymous": "AB2C5",
"energy": -93.34767659,
"energy_per_atom": -5.834229786875,
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"updated_at": "2021-11-28T01:36:13.258000Z",
"spacegroup": 59
},
{
"id": "mp-1113108",
"created_at": "2022-09-04T14:43:20.312385Z",
"structure_string": "Cs2 Y1 Au1 F6\n1.0\n5.889275 -0.000000 -0.000000\n2.944638 5.100262 -0.000000\n2.944638 1.700087 4.808573\nCs Y Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Au\n0.231667 0.768333 0.231667 F\n0.768333 0.768333 0.231667 F\n0.768333 0.231667 0.768333 F\n0.768333 0.231667 0.231667 F\n0.231667 0.768333 0.768333 F\n0.231667 0.231667 0.768333 F\n",
"nsites": 10,
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"elements": [
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"Y",
"Au",
"F"
],
"chemical_system": "Au-Cs-F-Y",
"density": 7.653145843125668,
"density_atomic": 0.06923560091399668,
"volume": 144.43436422862618,
"volume_molar": 8.698040719658957,
"formula_full": "Cs2 Y1 Au1 F6",
"formula_reduced": "Cs2YAuF6",
"formula_anonymous": "ABC2D6",
"energy": -46.4601246,
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"updated_at": "2021-11-28T01:36:14.660000Z",
"spacegroup": 225
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{
"id": "mp-1223071",
"created_at": "2022-09-04T14:43:20.312965Z",
"structure_string": "La1 Mn1 In1\n1.0\n2.296670 -3.977950 0.000000\n2.296670 3.977950 0.000000\n0.000000 0.000000 4.096559\nLa Mn In\n1 1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.500000 Mn\n0.333333 0.666667 0.500000 In\n",
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"spacegroup": 187
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{
"id": "mp-1211241",
"created_at": "2022-09-04T14:43:20.314170Z",
"structure_string": "Li4 Nd24 B12 O56\n1.0\n16.098294 0.000000 0.000000\n0.000000 8.711923 0.000000\n0.000000 8.320224 9.243016\nLi Nd B O\n4 24 12 56\ndirect\n0.603648 0.880729 0.440160 Li\n0.396352 0.119271 0.559840 Li\n0.103648 0.119271 0.059840 Li\n0.896352 0.880729 0.940160 Li\n0.821817 0.553418 0.305679 Nd\n0.178183 0.446582 0.694321 Nd\n0.321817 0.446582 0.194321 Nd\n0.678183 0.553418 0.805679 Nd\n0.324976 0.985586 0.054358 Nd\n0.675024 0.014414 0.945642 Nd\n0.824976 0.014414 0.445642 Nd\n0.175024 0.985586 0.554358 Nd\n0.356619 0.848175 0.424056 Nd\n0.643381 0.151825 0.575944 Nd\n0.856619 0.151825 0.075944 Nd\n0.143381 0.848175 0.924056 Nd\n0.514188 0.664527 0.283860 Nd\n0.485812 0.335473 0.716140 Nd\n0.014188 0.335473 0.216140 Nd\n0.985812 0.664527 0.783860 Nd\n0.504499 0.236315 0.062857 Nd\n0.495501 0.763685 0.937143 Nd\n0.004499 0.763685 0.437143 Nd\n0.995501 0.236315 0.562857 Nd\n0.665821 0.411031 0.166851 Nd\n0.334179 0.588969 0.833149 Nd\n0.165821 0.588969 0.333149 Nd\n0.834179 0.411031 0.666851 Nd\n0.826998 0.544218 0.026821 B\n0.173002 0.455782 0.973179 B\n0.326998 0.455782 0.473179 B\n0.673002 0.544218 0.526821 B\n0.999239 0.792662 0.143995 B\n0.000761 0.207338 0.856005 B\n0.499239 0.207338 0.356005 B\n0.500761 0.792662 0.643995 B\n0.693143 0.958169 0.221367 B\n0.306857 0.041831 0.778633 B\n0.193143 0.041831 0.278633 B\n0.806857 0.958169 0.721367 B\n0.750135 0.885630 0.178342 O\n0.249865 0.114370 0.821658 O\n0.250135 0.114370 0.321658 O\n0.749865 0.885630 0.678342 O\n0.467470 0.698633 0.595923 O\n0.532530 0.301367 0.404077 O\n0.967470 0.301367 0.904077 O\n0.032530 0.698633 0.095923 O\n0.421105 0.933894 0.220183 O\n0.578895 0.066106 0.779817 O\n0.921105 0.066106 0.279817 O\n0.078895 0.933894 0.720183 O\n0.916374 0.851782 0.117501 O\n0.083626 0.148218 0.882499 O\n0.416374 0.148218 0.382499 O\n0.583626 0.851782 0.617501 O\n0.910309 0.524778 0.010047 O\n0.089691 0.475222 0.989953 O\n0.410309 0.475222 0.489953 O\n0.589691 0.524778 0.510047 O\n0.797115 0.640817 0.073453 O\n0.202885 0.359183 0.926547 O\n0.297115 0.359183 0.426547 O\n0.702885 0.640817 0.573453 O\n0.450070 0.825104 0.716965 O\n0.549930 0.174896 0.283035 O\n0.950070 0.174896 0.783035 O\n0.049930 0.825104 0.216965 O\n0.598054 0.702424 0.105227 O\n0.401946 0.297576 0.894773 O\n0.098054 0.297576 0.394773 O\n0.901946 0.702424 0.605227 O\n0.910863 0.526961 0.463940 O\n0.089137 0.473039 0.536060 O\n0.410863 0.473039 0.036060 O\n0.589137 0.526961 0.963940 O\n0.414099 0.715161 0.122956 O\n0.585901 0.284839 0.877044 O\n0.914099 0.284839 0.377044 O\n0.085901 0.715161 0.622956 O\n0.232684 0.724241 0.120566 O\n0.767316 0.275759 0.879434 O\n0.732684 0.275759 0.379434 O\n0.267316 0.724241 0.620566 O\n0.224199 0.948661 0.230081 O\n0.775801 0.051339 0.769919 O\n0.724199 0.051339 0.269919 O\n0.275801 0.948661 0.730081 O\n0.609367 0.948162 0.201660 O\n0.390633 0.051838 0.798340 O\n0.109367 0.051838 0.298340 O\n0.890633 0.948162 0.701660 O\n0.768832 0.449473 0.004050 O\n0.231168 0.550527 0.995950 O\n0.268832 0.550527 0.495950 O\n0.731168 0.449473 0.504050 O\n",
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],
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"volume": 1296.3061685433472,
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"formula_full": "Li4 Nd24 B12 O56",
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"energy": -814.8423841599999,
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},
{
"id": "mp-1042106",
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"structure_string": "Co2 S4\n1.0\n-2.543578 2.543578 4.855673\n2.543578 -2.543578 4.855673\n2.543578 2.543578 -4.855673\nCo S\n2 4\ndirect\n0.750000 0.250000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.875000 0.907066 0.532066 S\n0.092934 0.625000 0.967934 S\n0.375000 0.342934 0.467934 S\n0.657066 0.125000 0.032066 S\n",
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{
"id": "mp-5175",
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"structure_string": "Na1 In1 O2\n1.0\n5.619135 -1.643209 0.000000\n5.619135 1.643209 0.000000\n5.138610 0.000000 2.805263\nNa In O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.737977 0.737977 0.737977 O\n0.262023 0.262023 0.262023 O\n",
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