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{
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"structure_string": "Rb12 Ti4 O14\n1.0\n9.755847 0.000000 0.000000\n0.000000 6.915476 0.000000\n0.000000 6.495083 9.871554\nRb Ti O\n12 4 14\ndirect\n0.784434 0.604910 0.278031 Rb\n0.648582 0.965916 0.918770 Rb\n0.526245 0.205617 0.546402 Rb\n0.026245 0.794383 0.953598 Rb\n0.284434 0.395090 0.221969 Rb\n0.148582 0.034084 0.581230 Rb\n0.851418 0.965916 0.418770 Rb\n0.715566 0.604910 0.778031 Rb\n0.973755 0.205617 0.046402 Rb\n0.473755 0.794383 0.453598 Rb\n0.351418 0.034084 0.081230 Rb\n0.215566 0.395090 0.721969 Rb\n0.861835 0.320742 0.628929 Ti\n0.361835 0.679258 0.871071 Ti\n0.638165 0.320742 0.128929 Ti\n0.138165 0.679258 0.371071 Ti\n0.000000 0.500000 0.500000 O\n0.089644 0.747665 0.204037 O\n0.291128 0.498449 0.428460 O\n0.334030 0.944115 0.867616 O\n0.834030 0.055885 0.632384 O\n0.791128 0.501551 0.071540 O\n0.589644 0.252335 0.295963 O\n0.500000 0.500000 0.000000 O\n0.410356 0.747665 0.704037 O\n0.208872 0.498449 0.928460 O\n0.165970 0.944115 0.367616 O\n0.665970 0.055885 0.132384 O\n0.708872 0.501551 0.571540 O\n0.910356 0.252335 0.795963 O\n",
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{
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"structure_string": "Te4 Mo2 W2 S4\n1.0\n1.677829 -2.906085 0.000000\n1.677829 2.906085 0.000000\n0.000000 0.000000 38.318346\nTe Mo W S\n4 2 2 4\ndirect\n0.333333 0.666667 0.331221 Te\n0.666667 0.333333 0.668779 Te\n0.666667 0.333333 0.767570 Te\n0.333333 0.666667 0.232430 Te\n0.333333 0.666667 0.718160 Mo\n0.666667 0.333333 0.281840 Mo\n0.333333 0.666667 0.093919 W\n0.666667 0.333333 0.906081 W\n0.333333 0.666667 0.945715 S\n0.666667 0.333333 0.054285 S\n0.666667 0.333333 0.133562 S\n0.333333 0.666667 0.866438 S\n",
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{
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"structure_string": "Te2 Ir2\n1.0\n2.055704 -3.560584 0.000000\n2.055704 3.560584 0.000000\n0.000000 0.000000 5.664143\nTe Ir\n2 2\ndirect\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
"id": "mp-510763",
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"structure_string": "V4 As4 O20\n1.0\n6.438580 0.000000 0.000000\n0.000000 7.501092 0.000000\n0.000000 0.000000 7.980355\nV As O\n4 4 20\ndirect\n0.250000 0.734864 0.169607 V\n0.750000 0.234864 0.330393 V\n0.250000 0.765136 0.669607 V\n0.750000 0.265136 0.830393 V\n0.750000 0.614909 0.121251 As\n0.250000 0.114909 0.378749 As\n0.750000 0.885091 0.621251 As\n0.250000 0.385091 0.878749 As\n0.250000 0.503945 0.062344 O\n0.750000 0.169757 0.137452 O\n0.541206 0.755599 0.121532 O\n0.958794 0.755599 0.121532 O\n0.250000 0.984534 0.199677 O\n0.750000 0.484534 0.300323 O\n0.041206 0.255599 0.378468 O\n0.458794 0.255599 0.378468 O\n0.250000 0.669757 0.362548 O\n0.750000 0.003945 0.437656 O\n0.250000 0.996055 0.562344 O\n0.750000 0.330243 0.637452 O\n0.541206 0.744401 0.621532 O\n0.958794 0.744401 0.621532 O\n0.250000 0.515466 0.699677 O\n0.750000 0.015466 0.800323 O\n0.041206 0.244401 0.878468 O\n0.458794 0.244401 0.878468 O\n0.250000 0.830243 0.862548 O\n0.750000 0.496055 0.937656 O\n",
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"formula_full": "V4 As4 O20",
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"updated_at": "2021-11-28T01:39:57.676000Z",
"spacegroup": 62
},
{
"id": "mp-1197875",
"created_at": "2022-09-04T14:48:13.832130Z",
"structure_string": "Ba8 Na2 Al4 B16 Br6 O36\n1.0\n12.344467 0.000000 0.000000\n0.000000 12.344467 0.000000\n0.000000 0.000000 6.967450\nBa Na Al B Br O\n8 2 4 16 6 36\ndirect\n0.017521 0.725829 0.990359 Ba\n0.982479 0.274171 0.990359 Ba\n0.482480 0.225829 0.490359 Ba\n0.517521 0.774171 0.490359 Ba\n0.274171 0.982479 0.990359 Ba\n0.725829 0.017521 0.990359 Ba\n0.225829 0.482480 0.490359 Ba\n0.774171 0.517521 0.490359 Ba\n0.000000 0.000000 0.337550 Na\n0.500000 0.500000 0.837550 Na\n0.701319 0.701319 0.998303 Al\n0.298681 0.298681 0.998303 Al\n0.798681 0.201319 0.498303 Al\n0.201319 0.798681 0.498303 Al\n0.964736 0.768241 0.528212 B\n0.035264 0.231759 0.528212 B\n0.535264 0.268241 0.028212 B\n0.464736 0.731759 0.028212 B\n0.231759 0.035264 0.528212 B\n0.768241 0.964736 0.528212 B\n0.268241 0.535264 0.028212 B\n0.731759 0.464736 0.028212 B\n0.814603 0.814603 0.294998 B\n0.185397 0.185397 0.294998 B\n0.685397 0.314603 0.794998 B\n0.314603 0.685397 0.794998 B\n0.767962 0.767962 0.625548 B\n0.232038 0.232038 0.625548 B\n0.732038 0.267962 0.125548 B\n0.267962 0.732038 0.125548 B\n0.000000 0.000000 0.914475 Br\n0.500000 0.500000 0.414475 Br\n0.000000 0.500000 0.758597 Br\n0.500000 0.000000 0.258597 Br\n0.500000 0.000000 0.758597 Br\n0.000000 0.500000 0.258597 Br\n0.699970 0.699970 0.742825 O\n0.300030 0.300030 0.742825 O\n0.800030 0.199970 0.242825 O\n0.199970 0.800030 0.242825 O\n0.570331 0.734576 0.084823 O\n0.429669 0.265424 0.084823 O\n0.929669 0.234576 0.584823 O\n0.070331 0.765424 0.584823 O\n0.265424 0.429669 0.084823 O\n0.734576 0.570331 0.084823 O\n0.234576 0.929669 0.584823 O\n0.765424 0.070331 0.584823 O\n0.795827 0.795827 0.093696 O\n0.204173 0.204173 0.093696 O\n0.704173 0.295827 0.593696 O\n0.295827 0.704173 0.593696 O\n0.934958 0.797846 0.342484 O\n0.065042 0.202154 0.342484 O\n0.565042 0.297846 0.842484 O\n0.434958 0.702154 0.842484 O\n0.202154 0.065042 0.342484 O\n0.797846 0.934958 0.342484 O\n0.297846 0.565042 0.842484 O\n0.702154 0.434958 0.842484 O\n0.746509 0.746509 0.419514 O\n0.253491 0.253491 0.419514 O\n0.753491 0.246509 0.919514 O\n0.246509 0.753491 0.919514 O\n0.885852 0.745316 0.664300 O\n0.114148 0.254684 0.664300 O\n0.614148 0.245316 0.164300 O\n0.385852 0.754684 0.164300 O\n0.254684 0.114148 0.664300 O\n0.745316 0.885852 0.664300 O\n0.245316 0.614148 0.164300 O\n0.754684 0.385852 0.164300 O\n",
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"formula_full": "Ba8 Na2 Al4 B16 Br6 O36",
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"energy": -546.1661403300001,
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{
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"structure_string": "Sr1 Ag2 Sn2\n1.0\n-2.383452 2.383452 5.829233\n2.383452 -2.383452 5.829233\n2.383452 2.383452 -5.829233\nSr Ag Sn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.377669 0.377669 0.000000 Sn\n0.622331 0.622331 0.000000 Sn\n",
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{
"id": "mp-561172",
"created_at": "2022-09-04T14:48:12.407939Z",
"structure_string": "Ba1 Bi4 Br2 O6\n1.0\n-2.013883 2.013883 16.871032\n2.013883 -2.013883 16.871032\n2.013883 2.013883 -16.871032\nBa Bi Br O\n1 4 2 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.083693 0.083693 0.000000 Bi\n0.916307 0.916307 0.000000 Bi\n0.786250 0.786250 0.000000 Bi\n0.213750 0.213750 0.000000 Bi\n0.333141 0.333141 0.000000 Br\n0.666859 0.666859 0.000000 Br\n0.444324 0.944324 0.500000 O\n0.555676 0.055676 0.500000 O\n0.055676 0.555676 0.500000 O\n0.944324 0.444324 0.500000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
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"structure_string": "Li2 Sn5 P4 O16\n1.0\n5.179065 0.000000 0.000000\n-1.656631 9.512989 0.000000\n-2.016637 -4.611810 8.319818\nLi Sn P O\n2 5 4 16\ndirect\n0.633115 0.175671 0.254314 Li\n0.366885 0.824329 0.745686 Li\n0.771440 0.547155 0.768673 Sn\n0.000000 0.000000 0.000000 Sn\n0.975323 0.194634 0.667505 Sn\n0.024677 0.805366 0.332495 Sn\n0.228560 0.452845 0.231327 Sn\n0.216268 0.249782 0.437502 P\n0.446029 0.775153 0.050429 P\n0.553971 0.224847 0.949571 P\n0.783732 0.750218 0.562498 P\n0.606610 0.754148 0.922816 O\n0.158701 0.648631 0.968262 O\n0.035623 0.249555 0.282466 O\n0.509493 0.260087 0.431204 O\n0.201140 0.383216 0.595257 O\n0.416767 0.947407 0.116211 O\n0.392294 0.249897 0.813776 O\n0.060326 0.089091 0.430507 O\n0.939674 0.910909 0.569493 O\n0.607706 0.750103 0.186224 O\n0.583233 0.052593 0.883789 O\n0.798860 0.616784 0.404743 O\n0.490507 0.739913 0.568796 O\n0.964377 0.750445 0.717534 O\n0.841299 0.351369 0.031738 O\n0.393390 0.245852 0.077184 O\n",
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{
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"structure_string": "Ti20 As12\n1.0\n6.728644 0.000000 0.000000\n0.000000 7.743788 0.000000\n0.000000 0.000000 9.907651\nTi As\n20 12\ndirect\n0.803435 0.553126 0.064714 Ti\n0.696565 0.946874 0.564714 Ti\n0.196565 0.053126 0.935286 Ti\n0.303435 0.446874 0.435286 Ti\n0.196565 0.446874 0.935286 Ti\n0.303435 0.053126 0.435286 Ti\n0.803435 0.946874 0.064714 Ti\n0.696565 0.553126 0.564714 Ti\n0.166532 0.750000 0.227589 Ti\n0.333468 0.750000 0.727589 Ti\n0.833468 0.250000 0.772411 Ti\n0.666532 0.250000 0.272411 Ti\n0.473686 0.750000 0.001018 Ti\n0.026314 0.750000 0.501018 Ti\n0.526314 0.250000 0.998982 Ti\n0.973686 0.250000 0.498982 Ti\n0.658974 0.750000 0.289957 Ti\n0.841026 0.750000 0.789957 Ti\n0.341026 0.250000 0.710043 Ti\n0.158974 0.250000 0.210043 Ti\n0.413965 0.750000 0.479182 As\n0.086035 0.750000 0.979182 As\n0.586035 0.250000 0.520818 As\n0.913965 0.250000 0.020818 As\n0.930094 0.508473 0.325374 As\n0.569906 0.991527 0.825374 As\n0.069906 0.008473 0.674626 As\n0.430094 0.491527 0.174626 As\n0.069906 0.491527 0.674626 As\n0.430094 0.008473 0.174626 As\n0.930094 0.991527 0.325374 As\n0.569906 0.508473 0.825374 As\n",
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{
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"created_at": "2022-09-04T14:48:14.393413Z",
"structure_string": "Lu2 Se2 O6 F2\n1.0\n4.292848 0.000000 0.000000\n-0.751672 6.461886 0.000000\n-0.456190 -0.275468 6.879477\nLu Se O F\n2 2 6 2\ndirect\n0.460395 0.368427 0.244569 Lu\n0.539605 0.631573 0.755431 Lu\n0.680229 0.858541 0.272264 Se\n0.319771 0.141459 0.727736 Se\n0.600655 0.674992 0.079392 O\n0.403785 0.022097 0.234412 O\n0.512228 0.679136 0.431005 O\n0.399345 0.325008 0.920608 O\n0.596215 0.977903 0.765588 O\n0.487772 0.320864 0.568995 O\n0.959624 0.350518 0.254954 F\n0.040376 0.649482 0.745046 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Lu",
"Se",
"O",
"F"
],
"chemical_system": "F-Lu-O-Se",
"density": 5.584965907844522,
"density_atomic": 0.06288122876553301,
"volume": 190.83596544756998,
"volume_molar": 9.577008716631356,
"formula_full": "Lu2 Se2 O6 F2",
"formula_reduced": "LuSeO3F",
"formula_anonymous": "ABCD3",
"energy": -83.87558632000001,
"energy_per_atom": -6.9896321933333345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.82958632,
"band_gap": 3.9164,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.827000Z",
"spacegroup": 2
},
{
"id": "mp-984518",
"created_at": "2022-09-04T14:48:13.865850Z",
"structure_string": "Ga3 Cu1\n1.0\n4.035333 0.000000 0.000000\n0.000000 4.035333 0.000000\n0.000000 0.000000 4.035333\nGa Cu\n3 1\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Cu"
],
"chemical_system": "Cu-Ga",
"density": 6.891598794920683,
"density_atomic": 0.06087260036125772,
"volume": 65.71100916112324,
"volume_molar": 9.893023666248341,
"formula_full": "Ga3 Cu1",
"formula_reduced": "Ga3Cu",
"formula_anonymous": "AB3",
"energy": -12.94688905,
"energy_per_atom": -3.2367222625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -12.94688905,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0002157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.572000Z",
"spacegroup": 221
},
{
"id": "mp-1194312",
"created_at": "2022-09-04T14:48:15.290723Z",
"structure_string": "Cs8 Mo4 O16\n1.0\n6.679688 0.000000 0.000000\n0.000000 8.647947 0.000000\n0.000000 0.000000 11.828300\nCs Mo O\n8 4 16\ndirect\n0.250000 0.172209 0.914670 Cs\n0.250000 0.672209 0.585330 Cs\n0.750000 0.827791 0.085330 Cs\n0.750000 0.327791 0.414670 Cs\n0.250000 0.490867 0.207468 Cs\n0.250000 0.990867 0.292532 Cs\n0.750000 0.509133 0.792532 Cs\n0.750000 0.009133 0.707468 Cs\n0.250000 0.725841 0.920754 Mo\n0.250000 0.225841 0.579246 Mo\n0.750000 0.274159 0.079246 Mo\n0.750000 0.774159 0.420754 Mo\n0.250000 0.518748 0.918391 O\n0.250000 0.018748 0.581609 O\n0.750000 0.481252 0.081609 O\n0.750000 0.981252 0.418391 O\n0.250000 0.794771 0.064963 O\n0.250000 0.294771 0.435037 O\n0.750000 0.205229 0.935037 O\n0.750000 0.705229 0.564963 O\n0.029165 0.797812 0.850552 O\n0.470835 0.297812 0.649448 O\n0.529165 0.202188 0.149448 O\n0.970835 0.702188 0.350552 O\n0.970835 0.202188 0.149448 O\n0.529165 0.702188 0.350552 O\n0.470835 0.797812 0.850552 O\n0.029165 0.297812 0.649448 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Mo",
"O"
],
"chemical_system": "Cs-Mo-O",
"density": 4.13876427150639,
"density_atomic": 0.04097948568494425,
"volume": 683.2687021810799,
"volume_molar": 14.695501076560651,
"formula_full": "Cs8 Mo4 O16",
"formula_reduced": "Cs2MoO4",
"formula_anonymous": "AB2C4",
"energy": -191.52356091,
"energy_per_atom": -6.840127175357142,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -167.72356091,
"band_gap": 4.6118,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0424696,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:47.730000Z",
"spacegroup": 62
}
]
}