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{
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"results": [
{
"id": "mp-1209261",
"created_at": "2022-09-04T14:45:55.569539Z",
"structure_string": "Rb2 Ca2 Zr2 F14\n1.0\n-3.495936 -5.683190 0.000000\n-3.495936 5.683190 0.000000\n0.000000 0.000000 -8.662262\nRb Ca Zr F\n2 2 2 14\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.309361 0.690639 0.750000 Ca\n0.690639 0.309361 0.250000 Ca\n0.692823 0.307177 0.750000 Zr\n0.307177 0.692823 0.250000 Zr\n0.510322 0.489678 0.750000 F\n0.489678 0.510322 0.250000 F\n0.699994 0.300006 0.987070 F\n0.300006 0.699994 0.012930 F\n0.300006 0.699994 0.487070 F\n0.699994 0.300006 0.512930 F\n0.671610 0.978075 0.750000 F\n0.328390 0.021925 0.250000 F\n0.021925 0.328390 0.750000 F\n0.978075 0.671610 0.250000 F\n0.348972 0.063897 0.750000 F\n0.651028 0.936103 0.250000 F\n0.936103 0.651028 0.750000 F\n0.063897 0.348972 0.250000 F\n",
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"band_gap": 5.856199999999999,
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"updated_at": "2021-11-28T01:37:06.742000Z",
"spacegroup": 63
},
{
"id": "mp-13725",
"created_at": "2022-09-04T14:48:21.737632Z",
"structure_string": "Li6 P2 O8\n1.0\n4.922448 0.000000 0.000000\n0.000000 5.296402 0.000000\n0.000000 0.000000 6.176136\nLi P O\n6 2 8\ndirect\n0.509417 0.844520 0.000000 Li\n0.009417 0.155480 0.500000 Li\n0.508363 0.326434 0.252873 Li\n0.008363 0.673566 0.247127 Li\n0.008363 0.673566 0.752873 Li\n0.508363 0.326434 0.747127 Li\n0.501420 0.824261 0.500000 P\n0.001420 0.175739 0.000000 P\n0.107010 0.313509 0.792862 O\n0.602126 0.103508 0.500000 O\n0.185191 0.818396 0.500000 O\n0.685191 0.181604 0.000000 O\n0.607010 0.686491 0.292862 O\n0.107010 0.313509 0.207138 O\n0.102126 0.896492 0.000000 O\n0.607010 0.686491 0.707138 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"P",
"O"
],
"chemical_system": "Li-O-P",
"density": 2.388292851512727,
"density_atomic": 0.09936674279793865,
"volume": 161.01966864845164,
"volume_molar": 6.060519435809593,
"formula_full": "Li6 P2 O8",
"formula_reduced": "Li3PO4",
"formula_anonymous": "AB3C4",
"energy": -105.91979121,
"energy_per_atom": -6.619986950625,
"energy_above_hull": null,
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"energy_uncorrected": -100.42379121,
"band_gap": 5.8558,
"is_gap_direct": false,
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"total_magnetization": 0.0009158,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:00.350000Z",
"spacegroup": 31
},
{
"id": "mp-546794",
"created_at": "2022-09-04T14:42:39.477672Z",
"structure_string": "Si2 O4\n1.0\n-2.528150 2.528150 3.686976\n2.528150 -2.528150 3.686976\n2.528150 2.528150 -3.686976\nSi O\n2 4\ndirect\n0.750000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.787034 0.625000 0.662034 O\n0.875000 0.212966 0.837966 O\n0.962966 0.125000 0.337966 O\n0.375000 0.037034 0.162034 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.116918417006954,
"density_atomic": 0.06365247172251898,
"volume": 94.26185405895745,
"volume_molar": 9.460969224026984,
"formula_full": "Si2 O4",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -50.24554721999999,
"energy_per_atom": -8.37425787,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -47.49754722,
"band_gap": 5.8552,
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"is_magnetic": false,
"total_magnetization": 8.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.433000Z",
"spacegroup": 122
},
{
"id": "mp-1111114",
"created_at": "2022-09-04T14:39:16.830530Z",
"structure_string": "K2 Rb1 Sc1 F6\n1.0\n0.000000 4.669022 4.669022\n4.669022 0.000000 4.669022\n4.669022 4.669022 0.000000\nK Rb Sc F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.782503 0.217497 0.217497 F\n0.217497 0.217497 0.782503 F\n0.217497 0.782503 0.782503 F\n0.217497 0.782503 0.217497 F\n0.782503 0.217497 0.782503 F\n0.782503 0.782503 0.217497 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Sc",
"F"
],
"chemical_system": "F-K-Rb-Sc",
"density": 2.6316016524290426,
"density_atomic": 0.049123832681276215,
"volume": 203.56717817361078,
"volume_molar": 12.25910201077484,
"formula_full": "K2 Rb1 Sc1 F6",
"formula_reduced": "K2RbScF6",
"formula_anonymous": "ABC2D6",
"energy": -55.93506475,
"energy_per_atom": -5.593506475,
"energy_above_hull": null,
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"energy_uncorrected": -53.16306474999999,
"band_gap": 5.8541,
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"updated_at": "2021-11-28T01:34:37.354000Z",
"spacegroup": 225
},
{
"id": "mp-1208522",
"created_at": "2022-09-04T14:46:19.965884Z",
"structure_string": "Tb12 Tl4 F40\n1.0\n-4.169773 -7.222258 0.000000\n-4.169773 7.222258 0.000000\n0.000000 0.000000 -13.599566\nTb Tl F\n12 4 40\ndirect\n0.173989 0.347978 0.726712 Tb\n0.173989 0.826011 0.726712 Tb\n0.826011 0.652022 0.226712 Tb\n0.652022 0.826011 0.726712 Tb\n0.826011 0.173989 0.226712 Tb\n0.347978 0.173989 0.226712 Tb\n0.505891 0.011782 0.985104 Tb\n0.505891 0.494109 0.985104 Tb\n0.494109 0.988218 0.485104 Tb\n0.988218 0.494109 0.985104 Tb\n0.494109 0.505891 0.485104 Tb\n0.011782 0.505891 0.485104 Tb\n0.666667 0.333333 0.731482 Tl\n0.333333 0.666667 0.231482 Tl\n0.000000 0.000000 0.993618 Tl\n0.000000 0.000000 0.493618 Tl\n0.185504 0.371007 0.549494 F\n0.185504 0.814496 0.549494 F\n0.814496 0.628993 0.049494 F\n0.628993 0.814496 0.549494 F\n0.814496 0.185504 0.049494 F\n0.371007 0.185504 0.049494 F\n0.666667 0.333333 0.940761 F\n0.333333 0.666667 0.440761 F\n0.666667 0.333333 0.274548 F\n0.333333 0.666667 0.774548 F\n0.776817 0.553634 0.520183 F\n0.776817 0.223183 0.520183 F\n0.223183 0.446366 0.020183 F\n0.446366 0.223183 0.520183 F\n0.223183 0.776817 0.020183 F\n0.553634 0.776817 0.020183 F\n0.891195 0.782389 0.691397 F\n0.891195 0.108805 0.691397 F\n0.108805 0.217611 0.191397 F\n0.217611 0.108805 0.691397 F\n0.108805 0.891195 0.191397 F\n0.782389 0.891195 0.191397 F\n0.660200 0.663447 0.854377 F\n0.003247 0.339800 0.854377 F\n0.339800 0.336553 0.354377 F\n0.003247 0.663447 0.854377 F\n0.336553 0.996753 0.854377 F\n0.996753 0.660200 0.354377 F\n0.336553 0.339800 0.854377 F\n0.996753 0.336553 0.354377 F\n0.663447 0.003247 0.354377 F\n0.663447 0.660200 0.354377 F\n0.660200 0.996753 0.854377 F\n0.339800 0.003247 0.354377 F\n0.477989 0.955977 0.659853 F\n0.477989 0.522011 0.659853 F\n0.522011 0.044023 0.159853 F\n0.044023 0.522011 0.659853 F\n0.522011 0.477989 0.159853 F\n0.955977 0.477989 0.159853 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Tb",
"Tl",
"F"
],
"chemical_system": "F-Tb-Tl",
"density": 7.064123353152852,
"density_atomic": 0.06836716492526528,
"volume": 819.1066583090832,
"volume_molar": 8.808527846054504,
"formula_full": "Tb12 Tl4 F40",
"formula_reduced": "Tb3TlF10",
"formula_anonymous": "AB3C10",
"energy": -373.206565,
"energy_per_atom": -6.664402946428572,
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"updated_at": "2021-11-28T01:37:22.765000Z",
"spacegroup": 186
},
{
"id": "mp-1143",
"created_at": "2022-09-04T14:47:28.577049Z",
"structure_string": "Al4 O6\n1.0\n4.586845 -2.402514 0.000000\n4.586845 2.402514 0.000000\n3.328448 0.000000 3.966441\nAl O\n4 6\ndirect\n0.147904 0.147904 0.147904 Al\n0.352096 0.352096 0.352096 Al\n0.647904 0.647904 0.647904 Al\n0.852096 0.852096 0.852096 Al\n0.556146 0.943854 0.250000 O\n0.750000 0.443854 0.056146 O\n0.250000 0.556146 0.943854 O\n0.943854 0.250000 0.556146 O\n0.056146 0.750000 0.443854 O\n0.443854 0.056146 0.750000 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.8734983394693465,
"density_atomic": 0.11439025129224205,
"volume": 87.42003699644115,
"volume_molar": 5.264557680369763,
"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -78.93557943,
"energy_per_atom": -7.893557943,
"energy_above_hull": null,
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"energy_uncorrected": -74.81357943,
"band_gap": 5.853700000000001,
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"updated_at": "2021-11-28T01:38:12.162000Z",
"spacegroup": 167
},
{
"id": "mp-1196763",
"created_at": "2022-09-04T14:42:14.755827Z",
"structure_string": "Mg4 B8 H32\n1.0\n-3.866614 3.866614 6.181558\n3.866614 -3.866614 6.181558\n3.866614 3.866614 -6.181558\nMg B H\n4 8 32\ndirect\n0.250000 0.250000 0.000000 Mg\n0.750000 0.750000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.592068 0.375000 0.717068 B\n0.092068 0.375000 0.217068 B\n0.657932 0.875000 0.282932 B\n0.157932 0.875000 0.782932 B\n0.625000 0.342068 0.217068 B\n0.625000 0.842068 0.717068 B\n0.125000 0.407932 0.782932 B\n0.125000 0.907932 0.282932 B\n0.606247 0.296986 0.813460 H\n0.106247 0.292787 0.309261 H\n0.266474 0.457213 0.313460 H\n0.766474 0.453014 0.809261 H\n0.483526 0.792787 0.186540 H\n0.983526 0.796986 0.690739 H\n0.143753 0.953014 0.686540 H\n0.643753 0.957213 0.190739 H\n0.703014 0.516474 0.309261 H\n0.707213 0.016474 0.813460 H\n0.542787 0.856247 0.809261 H\n0.546986 0.356247 0.313460 H\n0.207213 0.393753 0.690739 H\n0.203014 0.893753 0.186540 H\n0.046986 0.733526 0.190739 H\n0.042787 0.233526 0.686540 H\n0.492504 0.495755 0.750156 H\n0.992504 0.242348 0.996749 H\n0.004400 0.507652 0.250156 H\n0.504400 0.254245 0.496749 H\n0.745600 0.742348 0.249844 H\n0.245600 0.995755 0.003251 H\n0.257496 0.754245 0.749844 H\n0.757496 0.007652 0.503251 H\n0.504245 0.254400 0.996749 H\n0.757652 0.754400 0.750156 H\n0.492348 0.742504 0.496749 H\n0.745755 0.242504 0.250156 H\n0.257652 0.507496 0.003251 H\n0.004245 0.007496 0.249844 H\n0.245755 0.995600 0.503251 H\n0.992348 0.495600 0.749844 H\n",
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"elements": [
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"B",
"H"
],
"chemical_system": "B-H-Mg",
"density": 0.9700788167391512,
"density_atomic": 0.1190236045733194,
"volume": 369.6745713401385,
"volume_molar": 5.059618872734037,
"formula_full": "Mg4 B8 H32",
"formula_reduced": "Mg(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -182.83733649,
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"updated_at": "2021-11-28T01:35:44.281000Z",
"spacegroup": 142
},
{
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