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{
"id": "mp-1044815",
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"structure_string": "Ca4 Sb8 P8 O36\n1.0\n7.001758 0.000000 0.000000\n0.000000 7.148893 0.000000\n0.000000 0.000000 15.790859\nCa Sb P O\n4 8 8 36\ndirect\n0.750000 0.901779 0.778662 Ca\n0.750000 0.598221 0.278662 Ca\n0.250000 0.401779 0.721338 Ca\n0.250000 0.098221 0.221338 Ca\n0.750000 0.392898 0.883101 Sb\n0.250000 0.607102 0.116899 Sb\n0.250000 0.892898 0.616899 Sb\n0.750000 0.107102 0.383101 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.250000 0.392654 0.920403 P\n0.750000 0.607346 0.079597 P\n0.750000 0.892654 0.579597 P\n0.250000 0.107346 0.420403 P\n0.750000 0.401576 0.691870 P\n0.750000 0.098424 0.191870 P\n0.250000 0.901576 0.808130 P\n0.250000 0.598424 0.308130 P\n0.063479 0.611841 0.362485 O\n0.563479 0.388159 0.637515 O\n0.936521 0.111841 0.137515 O\n0.436521 0.888159 0.862485 O\n0.936521 0.388159 0.637515 O\n0.436521 0.611841 0.362485 O\n0.063479 0.888159 0.862485 O\n0.563479 0.111841 0.137515 O\n0.250000 0.281512 0.483985 O\n0.750000 0.718488 0.516015 O\n0.750000 0.781512 0.016015 O\n0.250000 0.218488 0.983985 O\n0.750000 0.119526 0.924068 O\n0.250000 0.880474 0.075932 O\n0.250000 0.619526 0.575932 O\n0.750000 0.380474 0.424068 O\n0.750000 0.236294 0.758214 O\n0.250000 0.763706 0.241786 O\n0.250000 0.736294 0.741786 O\n0.750000 0.263706 0.258214 O\n0.425893 0.124424 0.361219 O\n0.925893 0.875576 0.638781 O\n0.574107 0.624424 0.138781 O\n0.074107 0.375576 0.861219 O\n0.574107 0.875576 0.638781 O\n0.074107 0.124424 0.361219 O\n0.425893 0.375576 0.861219 O\n0.925893 0.624424 0.138781 O\n0.750000 0.426459 0.028127 O\n0.250000 0.081311 0.754049 O\n0.250000 0.418689 0.254049 O\n0.750000 0.581311 0.745951 O\n0.750000 0.073541 0.528127 O\n0.250000 0.926459 0.471873 O\n0.250000 0.573541 0.971873 O\n0.750000 0.918689 0.245951 O\n",
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{
"id": "mp-1184471",
"created_at": "2022-09-04T14:39:59.719196Z",
"structure_string": "Gd1 Cd1 O3\n1.0\n4.138427 0.000000 0.000000\n0.000000 4.138427 0.000000\n0.000000 0.000000 4.138427\nGd Cd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1103044",
"created_at": "2022-09-04T14:39:47.694452Z",
"structure_string": "Sn8 Rh4\n1.0\n3.208048 -6.219456 0.000000\n3.208048 6.219456 0.000000\n0.000000 0.000000 6.410295\nSn Rh\n8 4\ndirect\n0.664136 0.664136 0.836607 Sn\n0.335864 0.335864 0.163393 Sn\n0.164136 0.164136 0.663393 Sn\n0.835864 0.835864 0.336607 Sn\n0.002950 0.502950 0.750000 Sn\n0.497050 0.997050 0.250000 Sn\n0.502950 0.002950 0.750000 Sn\n0.997050 0.497050 0.250000 Sn\n0.617646 0.382354 0.500000 Rh\n0.117646 0.882354 0.000000 Rh\n0.382354 0.617646 0.500000 Rh\n0.882354 0.117646 0.000000 Rh\n",
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"formula_full": "Sn8 Rh4",
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"spacegroup": 64
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{
"id": "mp-1111710",
"created_at": "2022-09-04T14:39:47.697479Z",
"structure_string": "Cs1 Rb2 Al1 Cl6\n1.0\n0.000000 5.581574 5.581574\n5.581574 0.000000 5.581574\n5.581574 5.581574 0.000000\nCs Rb Al Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.789831 0.210169 0.210169 Cl\n0.210169 0.210169 0.789831 Cl\n0.210169 0.789831 0.789831 Cl\n0.210169 0.789831 0.210169 Cl\n0.789831 0.210169 0.789831 Cl\n0.789831 0.789831 0.210169 Cl\n",
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"volume": 347.7763591152955,
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"formula_full": "Cs1 Rb2 Al1 Cl6",
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"spacegroup": 225
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{
"id": "mp-1223506",
"created_at": "2022-09-04T14:39:47.701888Z",
"structure_string": "K1 Ba2 Bi2 O7\n1.0\n-2.185947 2.185947 11.158533\n2.185947 -2.185947 11.158533\n2.185947 2.185947 -11.158533\nK Ba Bi O\n1 2 2 7\ndirect\n0.686139 0.686139 0.000000 K\n0.505031 0.505031 0.000000 Ba\n0.311139 0.311139 0.000000 Ba\n0.902794 0.902794 0.000000 Bi\n0.103329 0.103329 0.000000 Bi\n0.807852 0.807852 0.000000 O\n0.197131 0.197131 0.000000 O\n0.903549 0.403549 0.500000 O\n0.403549 0.903549 0.500000 O\n0.089803 0.589803 0.500000 O\n0.589803 0.089803 0.500000 O\n0.999881 0.999881 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:39:47.712040Z",
"structure_string": "Li6 Cu6 P6 O24\n1.0\n5.038341 -6.901055 0.000000\n5.038341 6.901055 0.000000\n-4.414087 0.000000 7.316097\nLi Cu P O\n6 6 6 24\ndirect\n0.898832 0.124278 0.727193 Li\n0.727193 0.898832 0.124278 Li\n0.198920 0.611544 0.420492 Li\n0.124278 0.727193 0.898832 Li\n0.611544 0.420492 0.198920 Li\n0.420492 0.198920 0.611544 Li\n0.535855 0.931878 0.764879 Cu\n0.233585 0.460728 0.042149 Cu\n0.931878 0.764879 0.535855 Cu\n0.042149 0.233585 0.460728 Cu\n0.764879 0.535855 0.931878 Cu\n0.460728 0.042149 0.233585 Cu\n0.279060 0.095561 0.876737 P\n0.785717 0.388684 0.573047 P\n0.876737 0.279060 0.095561 P\n0.388684 0.573047 0.785717 P\n0.573047 0.785717 0.388684 P\n0.095561 0.876737 0.279060 P\n0.904865 0.598398 0.655998 O\n0.655998 0.904865 0.598398 O\n0.289563 0.986302 0.992342 O\n0.986302 0.992342 0.289563 O\n0.074232 0.773133 0.398359 O\n0.604219 0.916842 0.295465 O\n0.992342 0.289563 0.986302 O\n0.398359 0.074232 0.773133 O\n0.077851 0.020071 0.737236 O\n0.301006 0.005065 0.356912 O\n0.916842 0.295465 0.604219 O\n0.368563 0.654519 0.308810 O\n0.673439 0.348537 0.681547 O\n0.654519 0.308810 0.368563 O\n0.308810 0.368563 0.654519 O\n0.737236 0.077851 0.020071 O\n0.773133 0.398359 0.074232 O\n0.598398 0.655998 0.904865 O\n0.356912 0.301006 0.005065 O\n0.295465 0.604219 0.916842 O\n0.005065 0.356912 0.301006 O\n0.681547 0.673439 0.348537 O\n0.348537 0.681547 0.673439 O\n0.020071 0.737236 0.077851 O\n",
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{
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"structure_string": "Ba2 Tl2 Sb4 O12\n1.0\n3.833223 0.000477 -0.352964\n-0.032005 3.833190 -0.352962\n0.212023 0.213865 23.290826\nBa Tl Sb O\n2 2 4 12\ndirect\n0.160247 0.160252 0.320260 Ba\n0.839805 0.839789 0.679808 Ba\n0.724904 0.724915 0.449476 Tl\n0.275128 0.275115 0.550514 Tl\n0.531375 0.531394 0.062431 Sb\n0.399634 0.399624 0.799629 Sb\n0.600391 0.600396 0.200510 Sb\n0.468578 0.468584 0.937530 Sb\n0.380809 0.880742 0.761640 O\n0.541473 0.041450 0.082506 O\n0.230381 0.230366 0.460891 O\n0.958511 0.458449 0.917360 O\n0.769621 0.769615 0.539093 O\n0.119274 0.619238 0.238432 O\n0.619219 0.119277 0.238417 O\n0.318801 0.318788 0.637873 O\n0.880752 0.380797 0.761641 O\n0.041496 0.541551 0.082666 O\n0.458390 0.958445 0.917226 O\n0.681211 0.681211 0.362097 O\n",
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{
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{
"id": "mp-1185424",
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"structure_string": "Li1 Sc2 Ga1\n1.0\n0.000000 3.378996 3.378996\n3.378996 0.000000 3.378996\n3.378996 3.378996 0.000000\nLi Sc Ga\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Ga\n",
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{
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"structure_string": "Dy1 Sb1 Rh2\n1.0\n0.000000 3.332253 3.332253\n3.332253 0.000000 3.332253\n3.332253 3.332253 0.000000\nDy Sb Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Sb\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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{
"id": "mp-615760",
"created_at": "2022-09-04T14:39:47.745589Z",
"structure_string": "Ba10 In4 Sb12\n1.0\n4.869871 0.000000 0.000000\n0.000000 13.561416 0.000000\n0.000000 0.000000 15.604963\nBa In Sb\n10 4 12\ndirect\n0.500000 0.327555 0.517537 Ba\n0.500000 0.172445 0.017537 Ba\n0.500000 0.587336 0.748005 Ba\n0.500000 0.087336 0.751995 Ba\n0.500000 0.672445 0.482463 Ba\n0.500000 0.827555 0.982463 Ba\n0.500000 0.412664 0.251995 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.912664 0.248005 Ba\n0.000000 0.673889 0.288453 In\n0.000000 0.326111 0.711547 In\n0.000000 0.826111 0.788453 In\n0.000000 0.173889 0.211547 In\n0.000000 0.156578 0.596771 Sb\n0.500000 0.837190 0.682650 Sb\n0.500000 0.337190 0.817350 Sb\n0.500000 0.162810 0.317350 Sb\n0.500000 0.662810 0.182650 Sb\n0.000000 0.843422 0.403229 Sb\n0.000000 0.486056 0.408057 Sb\n0.000000 0.013944 0.908057 Sb\n0.000000 0.513944 0.591943 Sb\n0.000000 0.656578 0.903229 Sb\n0.000000 0.986056 0.091943 Sb\n0.000000 0.343422 0.096771 Sb\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ba",
"In",
"Sb"
],
"chemical_system": "Ba-In-Sb",
"density": 5.30692424219159,
"density_atomic": 0.025228307118479055,
"volume": 1030.5883735241077,
"volume_molar": 23.87057019608321,
"formula_full": "Ba10 In4 Sb12",
"formula_reduced": "Ba5(InSb3)2",
"formula_anonymous": "A2B5C6",
"energy": -103.59299782,
"energy_per_atom": -3.98434607,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.28899782,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.289000Z",
"spacegroup": 55
},
{
"id": "mp-1174400",
"created_at": "2022-09-04T14:39:47.702845Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n2.923279 0.000000 0.000000\n0.000000 5.151755 0.000000\n0.000000 1.892999 9.648062\nLi Mn Co O\n5 2 1 8\ndirect\n0.000000 0.744741 0.736246 Li\n0.500000 0.002450 0.483449 Li\n0.000000 0.247630 0.265807 Li\n0.500000 0.504608 0.009528 Li\n0.000000 0.506919 0.498218 Li\n0.000000 0.995624 0.001325 Mn\n0.500000 0.261632 0.742831 Mn\n0.500000 0.723851 0.270060 Co\n0.000000 0.137171 0.644853 O\n0.500000 0.391809 0.364979 O\n0.000000 0.660040 0.116290 O\n0.500000 0.901030 0.884953 O\n0.000000 0.343853 0.869041 O\n0.500000 0.592886 0.641223 O\n0.000000 0.876376 0.365664 O\n0.500000 0.109381 0.105533 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.7886065220657934,
"density_atomic": 0.11011701468761924,
"volume": 145.29997971148163,
"volume_molar": 5.468855814048041,
"formula_full": "Li5 Mn2 Co1 O8",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -105.77395906,
"energy_per_atom": -6.61087244125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.30395906,
"band_gap": 0.1109,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.230000Z",
"spacegroup": 6
}
]
}