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{
"id": "mp-1080623",
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"structure_string": "Si4 N6\n1.0\n2.766643 -4.619498 0.000000\n2.766643 4.619498 0.000000\n0.000000 0.000000 4.946812\nSi N\n4 6\ndirect\n0.330739 0.976163 0.493671 Si\n0.976163 0.330739 0.493671 Si\n0.669261 0.023837 0.993671 Si\n0.023837 0.669261 0.993671 Si\n0.342426 0.896184 0.833611 N\n0.896184 0.342426 0.833611 N\n0.657574 0.103816 0.333611 N\n0.103816 0.657574 0.333611 N\n0.777284 0.777284 0.975436 N\n0.222716 0.222716 0.475436 N\n",
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{
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{
"id": "mp-1518724",
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"structure_string": "Ba1 Gd1 Cr1 Fe1 O6\n1.0\n-0.000000 -4.144992 -4.144992\n4.144992 0.000000 -4.144992\n4.144992 -4.144992 -0.000000\nBa Gd Cr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Gd\n-0.000000 0.000000 -0.000000 Cr\n0.250000 0.250000 0.250000 Fe\n0.760389 0.239611 0.239611 O\n0.239611 0.760389 0.760389 O\n0.760389 0.239611 0.760389 O\n0.239611 0.760389 0.239611 O\n0.760389 0.760389 0.239611 O\n0.239611 0.239611 0.760389 O\n",
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"volume": 142.4298725623917,
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"formula_full": "Ba1 Gd1 Cr1 Fe1 O6",
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{
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"created_at": "2022-09-04T14:46:58.864653Z",
"structure_string": "H3 Br1 O1\n1.0\n2.476209 3.486419 0.000000\n-2.476209 3.486419 0.000000\n0.000000 1.714341 4.084576\nH Br O\n3 1 1\ndirect\n0.685528 0.685528 0.352441 H\n0.357325 0.692058 0.680036 H\n0.692058 0.357325 0.680036 H\n0.983913 0.983913 0.988660 Br\n0.539758 0.539758 0.536286 O\n",
"nsites": 5,
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"elements": [
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"density": 2.329276515930034,
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"volume": 70.52512333192955,
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"formula_full": "H3 Br1 O1",
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{
"id": "mp-770494",
"created_at": "2022-09-04T14:46:58.866663Z",
"structure_string": "La4 Mg4 I20\n1.0\n15.303171 0.000000 0.000000\n0.000000 7.858094 0.000000\n0.000000 4.683140 11.443649\nLa Mg I\n4 4 20\ndirect\n0.745934 0.966385 0.875174 La\n0.754066 0.966385 0.375174 La\n0.245934 0.033615 0.624826 La\n0.254066 0.033615 0.124826 La\n0.049112 0.439687 0.773346 Mg\n0.549112 0.560313 0.726654 Mg\n0.450888 0.439687 0.273346 Mg\n0.950888 0.560313 0.226654 Mg\n0.065235 0.820799 0.704668 I\n0.797396 0.933798 0.634055 I\n0.375479 0.689761 0.697425 I\n0.893358 0.673739 0.998935 I\n0.625004 0.612677 0.913070 I\n0.434765 0.820799 0.204668 I\n0.702604 0.933798 0.134055 I\n0.124521 0.689761 0.197425 I\n0.606642 0.673739 0.498935 I\n0.874996 0.612677 0.413070 I\n0.125004 0.387323 0.586930 I\n0.393358 0.326261 0.501065 I\n0.875479 0.310239 0.802575 I\n0.297396 0.066202 0.865945 I\n0.565235 0.179201 0.795332 I\n0.374996 0.387323 0.086930 I\n0.106642 0.326261 0.001065 I\n0.624521 0.310239 0.302575 I\n0.202604 0.066202 0.365945 I\n0.934765 0.179201 0.295332 I\n",
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"formula_full": "La4 Mg4 I20",
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"spacegroup": 14
},
{
"id": "mp-1110563",
"created_at": "2022-09-04T14:46:58.867303Z",
"structure_string": "Cs2 Na1 Dy1 Cl6\n1.0\n0.000000 5.457366 5.457366\n5.457366 0.000000 5.457366\n5.457366 5.457366 0.000000\nCs Na Dy Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Dy\n0.757795 0.242205 0.242205 Cl\n0.242205 0.242205 0.757795 Cl\n0.242205 0.757795 0.757795 Cl\n0.242205 0.757795 0.242205 Cl\n0.757795 0.242205 0.757795 Cl\n0.757795 0.757795 0.242205 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.3919555445592073,
"density_atomic": 0.030762438732797617,
"volume": 325.0717567244895,
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"formula_full": "Cs2 Na1 Dy1 Cl6",
"formula_reduced": "Cs2NaDyCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.83884428,
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{
"id": "mp-1184895",
"created_at": "2022-09-04T14:46:58.868415Z",
"structure_string": "K3 Er1\n1.0\n0.000000 4.859522 4.859522\n4.859522 0.000000 4.859522\n4.859522 4.859522 0.000000\nK Er\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Er\n",
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"elements": [
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"volume": 229.51477764957502,
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"formula_full": "K3 Er1",
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"updated_at": "2021-11-28T01:37:43.998000Z",
"spacegroup": 225
},
{
"id": "mp-1223332",
"created_at": "2022-09-04T14:46:58.868869Z",
"structure_string": "La3 Y1 Mn4 Si4\n1.0\n4.000472 0.000000 0.000000\n0.000000 4.000472 0.000000\n0.000000 0.000000 15.197937\nLa Y Mn Si\n3 1 4 4\ndirect\n0.500000 0.500000 0.659859 La\n0.000000 0.000000 0.329787 La\n0.000000 0.000000 0.841996 La\n0.500000 0.500000 0.154951 Y\n0.500000 0.000000 0.006242 Mn\n0.500000 0.000000 0.496514 Mn\n0.000000 0.500000 0.006242 Mn\n0.000000 0.500000 0.496514 Mn\n0.500000 0.500000 0.407319 Si\n0.500000 0.500000 0.917067 Si\n0.000000 0.000000 0.098096 Si\n0.000000 0.000000 0.585412 Si\n",
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"elements": [
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"formula_full": "La3 Y1 Mn4 Si4",
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{
"id": "mp-1197851",
"created_at": "2022-09-04T14:46:58.881420Z",
"structure_string": "Tb4 Mo6 O24\n1.0\n7.484315 0.000000 0.000000\n0.000000 7.484315 0.000000\n0.000000 0.000000 10.753748\nTb Mo O\n4 6 24\ndirect\n0.187777 0.687777 0.261886 Tb\n0.812223 0.312223 0.261886 Tb\n0.687777 0.812223 0.738114 Tb\n0.312223 0.187777 0.738114 Tb\n0.206774 0.706774 0.643948 Mo\n0.793226 0.293226 0.643948 Mo\n0.706774 0.793226 0.356052 Mo\n0.293226 0.206774 0.356052 Mo\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.194356 0.694356 0.478959 O\n0.805644 0.305644 0.478959 O\n0.694356 0.805644 0.521041 O\n0.305644 0.194356 0.521041 O\n0.626382 0.126382 0.690830 O\n0.373618 0.873618 0.690830 O\n0.126382 0.373618 0.309170 O\n0.873618 0.626382 0.309170 O\n0.773716 0.005677 0.297260 O\n0.226284 0.994323 0.297260 O\n0.505677 0.273716 0.297260 O\n0.494323 0.726284 0.297260 O\n0.005677 0.226284 0.702740 O\n0.994323 0.773716 0.702740 O\n0.726284 0.505677 0.702740 O\n0.273716 0.494323 0.702740 O\n0.811207 0.954056 0.902876 O\n0.188793 0.045944 0.902876 O\n0.454056 0.311207 0.902876 O\n0.545944 0.688793 0.902876 O\n0.954056 0.188793 0.097124 O\n0.045944 0.811207 0.097124 O\n0.688793 0.454056 0.097124 O\n0.311207 0.545944 0.097124 O\n",
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"formula_full": "Tb4 Mo6 O24",
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{
"id": "mp-1020629",
"created_at": "2022-09-04T14:46:58.882059Z",
"structure_string": "Sr4 Mg4 P12 N20 O8\n1.0\n6.662588 0.000000 0.000000\n0.000000 7.022251 0.000000\n0.000000 6.793512 12.403482\nSr Mg P N O\n4 4 12 20 8\ndirect\n0.745245 0.516624 0.609028 Sr\n0.245245 0.483376 0.890972 Sr\n0.254755 0.483376 0.390972 Sr\n0.754755 0.516624 0.109028 Sr\n0.506064 0.980061 0.884758 Mg\n0.006064 0.019939 0.615242 Mg\n0.493936 0.019939 0.115242 Mg\n0.993936 0.980061 0.384758 Mg\n0.016117 0.937252 0.880631 P\n0.516117 0.062748 0.619369 P\n0.983883 0.062748 0.119369 P\n0.483883 0.937252 0.380631 P\n0.276038 0.740292 0.588633 P\n0.776038 0.259708 0.911367 P\n0.723962 0.259708 0.411367 P\n0.223962 0.740292 0.088633 P\n0.757794 0.725287 0.790641 P\n0.257794 0.274713 0.709359 P\n0.242206 0.274713 0.209359 P\n0.742206 0.725287 0.290641 P\n0.310633 0.943201 0.612796 N\n0.810633 0.056799 0.887204 N\n0.689367 0.056799 0.387204 N\n0.189367 0.943201 0.112796 N\n0.705695 0.893476 0.662914 N\n0.205695 0.106524 0.837086 N\n0.294305 0.106524 0.337086 N\n0.794305 0.893476 0.162914 N\n0.974503 0.821887 0.805435 N\n0.474503 0.178113 0.694565 N\n0.025497 0.178113 0.194565 N\n0.525497 0.821887 0.305435 N\n0.798149 0.487916 0.799741 N\n0.298149 0.512084 0.700259 N\n0.201851 0.512084 0.200259 N\n0.701851 0.487916 0.299741 N\n0.579008 0.267958 0.501928 N\n0.079008 0.732042 0.998072 N\n0.420992 0.732042 0.498072 N\n0.920992 0.267958 0.001928 N\n0.050555 0.779278 0.549430 O\n0.550555 0.220722 0.950570 O\n0.949445 0.220722 0.450570 O\n0.449445 0.779278 0.049430 O\n0.588098 0.713836 0.869686 O\n0.088098 0.286164 0.630314 O\n0.411902 0.286164 0.130314 O\n0.911902 0.713836 0.369686 O\n",
"nsites": 48,
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"formula_full": "Sr4 Mg4 P12 N20 O8",
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{
"id": "mp-1189696",
"created_at": "2022-09-04T14:46:58.883325Z",
"structure_string": "Si10 Ir8\n1.0\n0.000000 3.652787 0.000000\n0.007194 0.000000 5.943348\n12.258334 0.000000 -2.184314\nSi Ir\n10 8\ndirect\n0.250000 0.642838 0.637080 Si\n0.750000 0.357162 0.362920 Si\n0.250000 0.890462 0.424153 Si\n0.750000 0.109538 0.575847 Si\n0.250000 0.472202 0.224622 Si\n0.750000 0.527798 0.775378 Si\n0.750000 0.978297 0.140990 Si\n0.250000 0.021703 0.859010 Si\n0.250000 0.491307 0.921613 Si\n0.750000 0.508693 0.078387 Si\n0.250000 0.218766 0.049268 Ir\n0.750000 0.781234 0.950732 Ir\n0.250000 0.107460 0.273657 Ir\n0.750000 0.892540 0.726343 Ir\n0.250000 0.300179 0.501538 Ir\n0.750000 0.699821 0.498462 Ir\n0.250000 0.289835 0.731213 Ir\n0.750000 0.710165 0.268787 Ir\n",
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"formula_anonymous": "A4B5",
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"energy_per_atom": -7.582605384444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.19689692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024256,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.658000Z",
"spacegroup": 11
},
{
"id": "mp-1205736",
"created_at": "2022-09-04T14:46:58.885059Z",
"structure_string": "Nb1 Co1 Pb2 O6\n1.0\n0.000000 4.022240 4.022240\n4.022240 0.000000 4.022240\n4.022240 4.022240 0.000000\nNb Co Pb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Co\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.749428 0.250572 0.250572 O\n0.250572 0.749428 0.749428 O\n0.250572 0.749428 0.250572 O\n0.749428 0.250572 0.749428 O\n0.250572 0.250572 0.749428 O\n0.749428 0.749428 0.250572 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Nb",
"Co",
"Pb",
"O"
],
"chemical_system": "Co-Nb-O-Pb",
"density": 8.449440059344838,
"density_atomic": 0.07683623258029995,
"volume": 130.14693282299086,
"volume_molar": 7.837631489423153,
"formula_full": "Nb1 Co1 Pb2 O6",
"formula_reduced": "NbCo(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -73.40820078,
"energy_per_atom": -7.340820078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.64820078,
"band_gap": 1.2298999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.157000Z",
"spacegroup": 225
}
]
}