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{
"id": "mp-1095433",
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{
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{
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{
"id": "mp-1203846",
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"structure_string": "Na1 Nb13 O33\n1.0\n0.000000 -3.826578 0.000000\n-11.502734 1.913289 0.300061\n0.009205 0.000000 -15.692208\nNa Nb O\n1 13 33\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Nb\n0.071423 0.142846 0.227302 Nb\n0.928577 0.857154 0.772698 Nb\n0.224458 0.448917 0.136955 Nb\n0.775542 0.551083 0.863045 Nb\n0.153782 0.307564 0.903743 Nb\n0.846218 0.692436 0.096257 Nb\n0.137066 0.274132 0.467586 Nb\n0.862934 0.725868 0.532414 Nb\n0.291503 0.583006 0.373776 Nb\n0.708497 0.416994 0.626224 Nb\n0.085482 0.170964 0.674692 Nb\n0.914518 0.829036 0.325308 Nb\n0.081197 0.162394 0.952082 O\n0.918803 0.837606 0.047918 O\n0.500000 0.000000 0.000000 O\n0.320725 0.641449 0.098731 O\n0.679275 0.358551 0.901269 O\n0.250404 0.500809 0.863142 O\n0.749596 0.499191 0.136858 O\n0.152844 0.305689 0.195140 O\n0.847156 0.694311 0.804860 O\n0.431014 0.862028 0.744716 O\n0.568986 0.137972 0.255284 O\n0.194086 0.388173 0.027450 O\n0.805914 0.611827 0.972550 O\n0.035433 0.070866 0.119223 O\n0.964567 0.929134 0.880777 O\n0.127326 0.254652 0.787672 O\n0.872674 0.745348 0.212328 O\n0.266964 0.533928 0.263364 O\n0.733036 0.466072 0.736636 O\n0.100310 0.200620 0.365573 O\n0.899690 0.799380 0.634427 O\n0.011548 0.023095 0.710023 O\n0.988452 0.976905 0.289977 O\n0.390169 0.780338 0.336286 O\n0.609831 0.219662 0.663714 O\n0.182708 0.365416 0.611976 O\n0.817292 0.634584 0.388024 O\n0.222094 0.444189 0.430374 O\n0.777906 0.555811 0.569626 O\n0.347089 0.694179 0.503048 O\n0.652911 0.305821 0.496952 O\n0.068830 0.137661 0.544794 O\n0.931170 0.862339 0.455206 O\n",
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{
"id": "mp-865921",
"created_at": "2022-09-04T14:41:04.296320Z",
"structure_string": "Mg1 Al1 Ir2\n1.0\n0.000000 3.056323 3.056323\n3.056323 0.000000 3.056323\n3.056323 3.056323 0.000000\nMg Al Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
"id": "mp-1201112",
"created_at": "2022-09-04T14:43:54.293373Z",
"structure_string": "Rb4 Ga2 B10 H16 O28\n1.0\n4.792675 -5.352436 0.000000\n4.792675 5.352436 0.000000\n0.000000 0.000000 13.979078\nRb Ga B H O\n4 2 10 16 28\ndirect\n0.619172 0.084268 0.156265 Rb\n0.084268 0.619172 0.843735 Rb\n0.380828 0.915732 0.656265 Rb\n0.915732 0.380828 0.343735 Rb\n0.372218 0.372218 0.500000 Ga\n0.627782 0.627782 0.000000 Ga\n0.200625 0.799375 0.250000 B\n0.799375 0.200625 0.750000 B\n0.305655 0.741531 0.418227 B\n0.741531 0.305655 0.581772 B\n0.694345 0.258469 0.918227 B\n0.258469 0.694345 0.081773 B\n0.283731 0.063371 0.368730 B\n0.063371 0.283731 0.631270 B\n0.716269 0.936629 0.868730 B\n0.936629 0.716269 0.131270 B\n0.565132 0.564676 0.216258 H\n0.564676 0.565132 0.783742 H\n0.434868 0.435324 0.716258 H\n0.435324 0.434868 0.283742 H\n0.101979 0.141419 0.203084 H\n0.141419 0.101979 0.796916 H\n0.898021 0.858581 0.703084 H\n0.858581 0.898021 0.296916 H\n0.089315 0.242841 0.105607 H\n0.242841 0.089315 0.894393 H\n0.910685 0.757159 0.605607 H\n0.757159 0.910685 0.394393 H\n0.387806 0.255699 0.016158 H\n0.255699 0.387806 0.983842 H\n0.612194 0.744301 0.516158 H\n0.744301 0.612194 0.483842 H\n0.237908 0.000651 0.277473 O\n0.000651 0.237908 0.722527 O\n0.762092 0.999349 0.777473 O\n0.999349 0.762092 0.222527 O\n0.237835 0.677555 0.331438 O\n0.677555 0.237835 0.668562 O\n0.762165 0.322445 0.831438 O\n0.322445 0.762165 0.168562 O\n0.324640 0.934891 0.439378 O\n0.934891 0.324640 0.560622 O\n0.675360 0.065109 0.939378 O\n0.065109 0.675360 0.060622 O\n0.288955 0.249713 0.389241 O\n0.249713 0.288955 0.610759 O\n0.711045 0.750287 0.889241 O\n0.750287 0.711045 0.110759 O\n0.358548 0.629191 0.490145 O\n0.629191 0.358548 0.509855 O\n0.641452 0.370809 0.990145 O\n0.370809 0.641452 0.009855 O\n0.555406 0.444594 0.250000 O\n0.444594 0.555406 0.750000 O\n0.253524 0.253524 0.000000 O\n0.746476 0.746476 0.500000 O\n0.020814 0.218601 0.165976 O\n0.218601 0.020814 0.834024 O\n0.979186 0.781399 0.665976 O\n0.781399 0.979186 0.334025 O\n",
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{
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{
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{
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{
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"structure_string": "Cs12 Hg4 Cl20\n1.0\n9.176963 0.000000 0.000000\n0.000000 10.947657 0.000000\n0.000000 0.000000 13.951343\nCs Hg Cl\n12 4 20\ndirect\n0.589421 0.026715 0.833844 Cs\n0.089421 0.473285 0.666156 Cs\n0.410579 0.526715 0.166156 Cs\n0.910579 0.973285 0.333844 Cs\n0.410579 0.973285 0.166156 Cs\n0.910579 0.526715 0.333844 Cs\n0.589421 0.473285 0.833844 Cs\n0.089421 0.026715 0.666156 Cs\n0.409683 0.750000 0.451921 Cs\n0.909683 0.750000 0.048079 Cs\n0.590317 0.250000 0.548079 Cs\n0.090317 0.250000 0.951921 Cs\n0.297389 0.750000 0.882617 Hg\n0.797389 0.750000 0.617383 Hg\n0.702611 0.250000 0.117383 Hg\n0.202611 0.250000 0.382617 Hg\n0.160811 0.750000 0.235787 Cl\n0.660811 0.750000 0.264213 Cl\n0.839189 0.250000 0.764213 Cl\n0.339189 0.250000 0.735787 Cl\n0.814996 0.449599 0.068374 Cl\n0.314996 0.050401 0.431626 Cl\n0.185004 0.949599 0.931626 Cl\n0.685004 0.550401 0.568374 Cl\n0.185004 0.550401 0.931626 Cl\n0.685004 0.949599 0.568374 Cl\n0.814996 0.050401 0.068374 Cl\n0.314996 0.449599 0.431626 Cl\n0.372907 0.750000 0.709551 Cl\n0.872907 0.750000 0.790449 Cl\n0.627093 0.250000 0.290449 Cl\n0.127093 0.250000 0.209551 Cl\n0.966809 0.250000 0.486304 Cl\n0.466809 0.250000 0.013696 Cl\n0.033191 0.750000 0.513696 Cl\n0.533191 0.750000 0.986304 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-Cs-Hg",
"density": 3.6800547259661416,
"density_atomic": 0.025684216483568376,
"volume": 1401.6390191630414,
"volume_molar": 23.446854078078257,
"formula_full": "Cs12 Hg4 Cl20",
"formula_reduced": "Cs3HgCl5",
"formula_anonymous": "AB3C5",
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -104.19787279,
"band_gap": 2.9666,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000167,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.805000Z",
"spacegroup": 62
},
{
"id": "mp-8597",
"created_at": "2022-09-04T14:48:11.392391Z",
"structure_string": "Sc8 B16 C8\n1.0\n6.645555 0.000000 0.000000\n0.000000 6.645555 0.000000\n0.000000 0.000000 6.792191\nSc B C\n8 16 8\ndirect\n0.307666 0.807666 0.750000 Sc\n0.192334 0.307666 0.250000 Sc\n0.807666 0.692334 0.250000 Sc\n0.692334 0.192334 0.750000 Sc\n0.692334 0.192334 0.250000 Sc\n0.807666 0.692334 0.750000 Sc\n0.192334 0.307666 0.750000 Sc\n0.307666 0.807666 0.250000 Sc\n0.153217 0.033560 0.000000 B\n0.533560 0.653217 0.500000 B\n0.846783 0.966440 0.000000 B\n0.346783 0.533560 0.000000 B\n0.653217 0.466440 0.000000 B\n0.033560 0.846783 0.500000 B\n0.966440 0.153217 0.500000 B\n0.466440 0.346783 0.500000 B\n0.096085 0.592221 0.000000 B\n0.407779 0.096085 0.500000 B\n0.592221 0.903915 0.500000 B\n0.596085 0.907779 0.000000 B\n0.403915 0.092221 0.000000 B\n0.903915 0.407779 0.000000 B\n0.092221 0.596085 0.500000 B\n0.907779 0.403915 0.500000 B\n0.179023 0.040026 0.500000 C\n0.679023 0.459974 0.500000 C\n0.320977 0.540026 0.500000 C\n0.959974 0.179023 0.000000 C\n0.040026 0.820977 0.000000 C\n0.540026 0.679023 0.000000 C\n0.820977 0.959974 0.500000 C\n0.459974 0.320977 0.000000 C\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "B-C-Sc",
"density": 3.480377077474738,
"density_atomic": 0.10667866568593114,
"volume": 299.96625655414607,
"volume_molar": 5.645121938185437,
"formula_full": "Sc8 B16 C8",
"formula_reduced": "ScB2C",
"formula_anonymous": "ABC2",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:37.199000Z",
"spacegroup": 135
}
]
}