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{
"id": "mp-1209097",
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"structure_string": "Rb2 Ta2 B4 O12\n1.0\n0.000000 -3.937504 0.000000\n-7.578002 0.000000 0.000000\n0.000000 0.000000 -9.871554\nRb Ta B O\n2 2 4 12\ndirect\n0.565582 0.000000 0.608369 Rb\n0.434418 0.500000 0.108369 Rb\n0.907386 0.000000 0.002487 Ta\n0.092614 0.500000 0.502487 Ta\n0.989823 0.664410 0.789857 B\n0.010177 0.835590 0.289857 B\n0.010177 0.164410 0.289857 B\n0.989823 0.335590 0.789857 B\n0.942009 0.820135 0.155065 O\n0.057991 0.679865 0.655065 O\n0.057991 0.320135 0.655065 O\n0.942009 0.179865 0.155065 O\n0.031966 0.000000 0.355806 O\n0.968034 0.500000 0.855806 O\n0.431306 0.000000 0.002133 O\n0.568694 0.500000 0.502133 O\n0.935150 0.810441 0.866991 O\n0.064850 0.689559 0.366991 O\n0.064850 0.310441 0.366991 O\n0.935150 0.189559 0.866991 O\n",
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{
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"structure_string": "Ca4 W4 O16\n1.0\n3.884419 -6.753883 0.000000\n3.884419 6.753883 0.000000\n0.000000 0.000000 5.362122\nCa W O\n4 4 16\ndirect\n0.587644 0.912356 0.750000 Ca\n0.912356 0.587644 0.250000 Ca\n0.412356 0.087644 0.250000 Ca\n0.087644 0.412356 0.750000 Ca\n0.409383 0.590617 0.208264 W\n0.590617 0.409383 0.791736 W\n0.090617 0.909383 0.708264 W\n0.909383 0.090617 0.291736 W\n0.397067 0.102933 0.750000 O\n0.102933 0.397067 0.250000 O\n0.602933 0.897067 0.250000 O\n0.897067 0.602933 0.750000 O\n0.198841 0.801159 0.497760 O\n0.801159 0.198841 0.502240 O\n0.301159 0.698841 0.997760 O\n0.698841 0.301159 0.002240 O\n0.149953 0.149953 0.500000 O\n0.649953 0.649953 0.000000 O\n0.850047 0.850047 0.500000 O\n0.350047 0.350047 0.000000 O\n0.092097 0.907903 0.055110 O\n0.907903 0.092097 0.944890 O\n0.407903 0.592097 0.555110 O\n0.592097 0.407903 0.444890 O\n",
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"formula_full": "Ca4 W4 O16",
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},
{
"id": "mp-998195",
"created_at": "2022-09-04T14:44:29.408289Z",
"structure_string": "Rb1 In1 Cl3\n1.0\n5.451524 0.000234 -0.014076\n-0.003181 5.452878 -0.029690\n0.000833 0.001726 5.453123\nRb In Cl\n1 1 3\ndirect\n0.001692 0.002864 0.002684 Rb\n0.500596 0.514237 0.503496 In\n0.000093 0.515894 0.505163 Cl\n0.495762 0.014376 0.495917 Cl\n0.501857 0.512630 0.002738 Cl\n",
"nsites": 5,
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"volume": 162.10258258411477,
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"formula_full": "Rb1 In1 Cl3",
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"formula_anonymous": "ABC3",
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"spacegroup": 8
},
{
"id": "mp-1080855",
"created_at": "2022-09-04T14:44:29.438275Z",
"structure_string": "Ce16 Se32\n1.0\n11.445067 15.910759 0.000000\n-11.445067 15.910759 0.000000\n0.000000 2.664771 12.730939\nCe Se\n16 32\ndirect\n0.373805 0.601470 0.300985 Ce\n0.601470 0.373805 0.300985 Ce\n0.626195 0.398530 0.699015 Ce\n0.398530 0.626195 0.699015 Ce\n0.532873 0.761965 0.099211 Ce\n0.761965 0.532873 0.099211 Ce\n0.467127 0.238035 0.900789 Ce\n0.238035 0.467127 0.900789 Ce\n0.138307 0.363936 0.621503 Ce\n0.363936 0.138307 0.621503 Ce\n0.861693 0.636064 0.378497 Ce\n0.636064 0.861693 0.378497 Ce\n0.135296 0.542285 0.272178 Ce\n0.542285 0.135296 0.272178 Ce\n0.864704 0.457715 0.727822 Ce\n0.457715 0.864704 0.727822 Ce\n0.421026 0.705676 0.171151 Se\n0.705676 0.421026 0.171151 Se\n0.578974 0.294324 0.828849 Se\n0.294324 0.578974 0.828849 Se\n0.238024 0.609695 0.265456 Se\n0.609695 0.238024 0.265456 Se\n0.761976 0.390305 0.734544 Se\n0.390305 0.761976 0.734544 Se\n0.498419 0.854686 0.921142 Se\n0.854686 0.498419 0.921142 Se\n0.501581 0.145314 0.078858 Se\n0.145314 0.501581 0.078858 Se\n0.374422 0.625578 0.500000 Se\n0.625578 0.374422 0.500000 Se\n0.157131 0.423707 0.418466 Se\n0.423707 0.157131 0.418466 Se\n0.842869 0.576293 0.581534 Se\n0.576293 0.842869 0.581534 Se\n0.556745 0.830504 0.248638 Se\n0.830504 0.556745 0.248638 Se\n0.443255 0.169496 0.751362 Se\n0.169496 0.443255 0.751362 Se\n0.468877 0.468877 0.275451 Se\n0.531123 0.531123 0.724549 Se\n0.998996 0.362737 0.678918 Se\n0.362737 0.998996 0.678918 Se\n0.001004 0.637263 0.321082 Se\n0.637263 0.001004 0.321082 Se\n0.655606 0.655606 0.044585 Se\n0.344394 0.344394 0.955415 Se\n0.222722 0.222722 0.645407 Se\n0.777278 0.777278 0.354593 Se\n",
"nsites": 48,
"nelements": 2,
"elements": [
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"chemical_system": "Ce-Se",
"density": 1.7078044320729904,
"density_atomic": 0.010352412477737145,
"volume": 4636.600415915031,
"volume_molar": 58.17137573440595,
"formula_full": "Ce16 Se32",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -273.77784722,
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"spacegroup": 12
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{
"id": "mp-1040872",
"created_at": "2022-09-04T14:44:23.998318Z",
"structure_string": "Mg2 Ti8 O18\n1.0\n8.450426 0.000000 0.000000\n0.000000 8.450426 0.000000\n0.000000 0.000000 4.978174\nMg Ti O\n2 8 18\ndirect\n0.000000 0.500000 0.102773 Mg\n0.500000 0.000000 0.897227 Mg\n0.089252 0.780584 0.626218 Ti\n0.219416 0.089252 0.373782 Ti\n0.719416 0.589252 0.626218 Ti\n0.589252 0.280584 0.373782 Ti\n0.910748 0.219416 0.626218 Ti\n0.280584 0.410748 0.626218 Ti\n0.410748 0.719416 0.373782 Ti\n0.780584 0.910748 0.373782 Ti\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.726226 0.935576 0.049609 O\n0.435576 0.773774 0.049609 O\n0.564424 0.226226 0.049609 O\n0.273774 0.064424 0.049609 O\n0.773774 0.564424 0.950391 O\n0.064424 0.726226 0.950391 O\n0.935576 0.273774 0.950391 O\n0.226226 0.435576 0.950391 O\n0.106384 0.294120 0.461356 O\n0.794120 0.393616 0.461356 O\n0.205880 0.606384 0.461356 O\n0.893616 0.705880 0.461356 O\n0.606384 0.794120 0.538644 O\n0.705880 0.106384 0.538644 O\n0.294120 0.893616 0.538644 O\n0.393616 0.205880 0.538644 O\n",
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],
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"density_atomic": 0.07876454219309083,
"volume": 355.4899098043147,
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"formula_full": "Mg2 Ti8 O18",
"formula_reduced": "MgTi4O9",
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"energy": -247.82142832000005,
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"spacegroup": 85
},
{
"id": "mp-861610",
"created_at": "2022-09-04T14:44:27.436648Z",
"structure_string": "Tc6 Pd2\n1.0\n2.774031 -4.804763 0.000000\n2.774031 4.804763 0.000000\n0.000000 0.000000 4.393371\nTc Pd\n6 2\ndirect\n0.841446 0.158554 0.750000 Tc\n0.317108 0.158554 0.750000 Tc\n0.841446 0.682892 0.750000 Tc\n0.158554 0.841446 0.250000 Tc\n0.682892 0.841446 0.250000 Tc\n0.158554 0.317108 0.250000 Tc\n0.666667 0.333333 0.250000 Pd\n0.333333 0.666667 0.750000 Pd\n",
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"density": 11.354910076420405,
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"formula_full": "Tc6 Pd2",
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{
"id": "mp-1223524",
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"structure_string": "La4 Ce2 Si4 S16 I2\n1.0\n3.994343 8.066411 0.000000\n-3.994343 8.066411 0.000000\n0.000000 1.553448 10.915347\nLa Ce Si S I\n4 2 4 16 2\ndirect\n0.924078 0.679451 0.680667 La\n0.320549 0.075922 0.819333 La\n0.075922 0.320549 0.319333 La\n0.679451 0.924078 0.180667 La\n0.593662 0.406338 0.750000 Ce\n0.406338 0.593662 0.250000 Ce\n0.303364 0.378363 0.029375 Si\n0.621637 0.696636 0.470625 Si\n0.696636 0.621637 0.970625 Si\n0.378363 0.303364 0.529375 Si\n0.113895 0.600071 0.146213 S\n0.399929 0.886105 0.353787 S\n0.886105 0.399929 0.853787 S\n0.600071 0.113895 0.646213 S\n0.583494 0.279354 0.043079 S\n0.720646 0.416506 0.456921 S\n0.416506 0.720646 0.956921 S\n0.279354 0.583494 0.543079 S\n0.250955 0.449049 0.839190 S\n0.550951 0.749045 0.660810 S\n0.749045 0.550951 0.160810 S\n0.449049 0.250955 0.339190 S\n0.285630 0.152407 0.085235 S\n0.847593 0.714370 0.414765 S\n0.714370 0.847593 0.914765 S\n0.152407 0.285630 0.585235 S\n0.988146 0.011854 0.250000 I\n0.011854 0.988146 0.750000 I\n",
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"formula_full": "La4 Ce2 Si4 S16 I2",
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{
"id": "mp-1018059",
"created_at": "2022-09-04T14:44:29.543882Z",
"structure_string": "Ga2 Sb2\n1.0\n2.191967 -3.796599 0.000000\n2.191967 3.796599 0.000000\n0.000000 0.000000 7.207018\nGa Sb\n2 2\ndirect\n0.666667 0.333333 0.500127 Ga\n0.333333 0.666667 0.000127 Ga\n0.666667 0.333333 0.874773 Sb\n0.333333 0.666667 0.374773 Sb\n",
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"spacegroup": 186
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{
"id": "mp-1541522",
"created_at": "2022-09-04T14:44:23.929516Z",
"structure_string": "Bi2 P2 O8\n1.0\n4.782069 0.049805 0.000000\n-0.485703 4.756896 0.000000\n0.000000 0.000000 7.267215\nBi P O\n2 2 8\ndirect\n0.867014 0.866991 0.499994 Bi\n0.132986 0.133009 0.999994 Bi\n0.340670 0.340546 0.500001 P\n0.659330 0.659454 0.000001 P\n0.186814 0.186878 0.332905 O\n0.691993 0.340932 0.000001 O\n0.813186 0.813122 0.832905 O\n0.813184 0.813119 0.167097 O\n0.186816 0.186881 0.667097 O\n0.308007 0.659068 0.500001 O\n0.659065 0.307368 0.500001 O\n0.340935 0.692632 0.000001 O\n",
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{
"id": "mp-1017172",
"created_at": "2022-09-04T14:44:29.545558Z",
"structure_string": "Mg12 Bi2 C2\n1.0\n4.355462 0.000000 0.000000\n0.000000 6.058560 0.000000\n0.000000 0.000000 13.321305\nMg Bi C\n12 2 2\ndirect\n0.000000 0.758474 0.056626 Mg\n0.000000 0.241526 0.056626 Mg\n0.000000 0.000000 0.320206 Mg\n0.500000 0.278780 0.398783 Mg\n0.500000 0.721220 0.398783 Mg\n0.500000 0.000000 0.178304 Mg\n0.000000 0.258474 0.556626 Mg\n0.000000 0.741526 0.556626 Mg\n0.000000 0.500000 0.820206 Mg\n0.500000 0.778780 0.898783 Mg\n0.500000 0.221220 0.898783 Mg\n0.500000 0.500000 0.678304 Mg\n0.500000 0.500000 0.162240 Bi\n0.500000 0.000000 0.662240 Bi\n0.000000 0.500000 0.428432 C\n0.000000 0.000000 0.928432 C\n",
"nsites": 16,
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"volume": 351.52030314022085,
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"formula_full": "Mg12 Bi2 C2",
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{
"id": "mp-549207",
"created_at": "2022-09-04T14:44:24.370687Z",
"structure_string": "Li4 C1 O4\n1.0\n3.204721 3.121058 0.000000\n-3.204721 3.121058 0.000000\n0.000000 0.475325 4.513974\nLi C O\n4 1 4\ndirect\n0.031048 0.545070 0.009200 Li\n0.496523 0.961760 0.512196 Li\n0.545070 0.031048 0.009200 Li\n0.961760 0.496523 0.512196 Li\n0.005115 0.005115 0.497835 C\n0.184206 0.184206 0.660942 O\n0.184465 0.821548 0.313542 O\n0.810502 0.810502 0.709775 O\n0.821548 0.184465 0.313542 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 1.908312193857739,
"density_atomic": 0.09966929695560792,
"volume": 90.29862028633094,
"volume_molar": 6.0421222422008505,
"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -54.10294718,
"energy_per_atom": -6.011438575555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.35494718,
"band_gap": 4.0754,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.543000Z",
"spacegroup": 8
},
{
"id": "mp-983425",
"created_at": "2022-09-04T14:44:24.386532Z",
"structure_string": "Li2 Pm1 Ge1\n1.0\n0.000000 3.294532 3.294532\n3.294532 0.000000 3.294532\n3.294532 3.294532 0.000000\nLi Pm Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Pm",
"Ge"
],
"chemical_system": "Ge-Li-Pm",
"density": 5.37563999610159,
"density_atomic": 0.05593051328650754,
"volume": 71.51731255369945,
"volume_molar": 10.767183074382329,
"formula_full": "Li2 Pm1 Ge1",
"formula_reduced": "Li2PmGe",
"formula_anonymous": "ABC2",
"energy": -14.69597946,
"energy_per_atom": -3.673994865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.69597946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.287000Z",
"spacegroup": 225
}
]
}