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{
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{
"id": "mp-1026866",
"created_at": "2022-09-04T14:45:23.549965Z",
"structure_string": "Cs1 Mg14 Cu1\n1.0\n6.488309 0.000000 0.000000\n-3.244155 5.619040 -0.000000\n-0.000000 -0.000000 10.770608\nCs Mg Cu\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Cs\n0.154414 0.827206 0.125000 Mg\n0.172636 0.836318 0.625000 Mg\n0.672794 0.345586 0.125000 Mg\n0.663682 0.327364 0.625000 Mg\n0.672794 0.827206 0.125000 Mg\n0.663682 0.836318 0.625000 Mg\n0.332818 0.167182 0.342643 Mg\n0.332818 0.167182 0.907357 Mg\n0.332818 0.665637 0.342643 Mg\n0.332818 0.665637 0.907357 Mg\n0.834363 0.167182 0.342643 Mg\n0.834363 0.167182 0.907357 Mg\n0.833333 0.666667 0.380791 Mg\n0.833333 0.666667 0.869209 Mg\n0.166667 0.333333 0.125000 Cu\n",
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{
"id": "mp-1097288",
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"structure_string": "Sc2 Pt1 Rh1\n1.0\n-4.722899 5.614025 7.949545\n4.722899 -5.614025 7.949545\n4.722899 5.614025 -7.949545\nSc Pt Rh\n2 1 1\ndirect\n0.000000 0.241781 0.241781 Sc\n0.000000 0.758219 0.758219 Sc\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Sc2 Pt1 Rh1",
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{
"id": "mp-752908",
"created_at": "2022-09-04T14:45:23.257857Z",
"structure_string": "Li6 Ni5 O10\n1.0\n5.173842 0.000000 0.000000\n2.210685 5.184301 0.000000\n2.546994 1.684181 7.117805\nLi Ni O\n6 5 10\ndirect\n0.163524 0.105271 0.955229 Li\n0.722771 0.073572 0.745869 Li\n0.719098 0.924524 0.406250 Li\n0.277229 0.926428 0.254131 Li\n0.280902 0.075476 0.593750 Li\n0.836476 0.894729 0.044771 Li\n0.902831 0.504176 0.697317 Ni\n0.308440 0.512433 0.895427 Ni\n0.097169 0.495824 0.302683 Ni\n0.691560 0.487567 0.104573 Ni\n0.500000 0.500000 0.500000 Ni\n0.114776 0.292817 0.141764 O\n0.743436 0.268077 0.920497 O\n0.329958 0.285628 0.724343 O\n0.256564 0.731923 0.079503 O\n0.919536 0.296306 0.540193 O\n0.885224 0.707183 0.858236 O\n0.504459 0.285940 0.352308 O\n0.495541 0.714060 0.647692 O\n0.080464 0.703694 0.459807 O\n0.670042 0.714372 0.275657 O\n",
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"elements": [
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"density": 4.306244727450941,
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"volume": 190.9191343460385,
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"formula_full": "Li6 Ni5 O10",
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"updated_at": "2021-11-28T01:37:06.051000Z",
"spacegroup": 2
},
{
"id": "mp-1182806",
"created_at": "2022-09-04T14:45:23.282095Z",
"structure_string": "K16 Fe4\n1.0\n-6.428810 6.428822 24.936320\n6.428810 -6.428822 24.936320\n6.428822 6.428810 -24.936320\nK Fe\n16 4\ndirect\n0.773093 0.120274 0.009822 K\n0.110452 0.763272 0.990178 K\n0.639548 0.486728 0.509822 K\n0.976907 0.129726 0.490178 K\n0.879726 0.889548 0.652820 K\n0.236728 0.226907 0.347180 K\n0.513272 0.023093 0.152820 K\n0.870274 0.360452 0.847180 K\n0.609176 0.637768 0.354025 K\n0.283742 0.255151 0.645975 K\n0.466258 0.994849 0.854025 K\n0.140824 0.612232 0.145975 K\n0.362232 0.716258 0.971409 K\n0.744849 0.390824 0.028591 K\n0.005151 0.859176 0.471409 K\n0.387768 0.533742 0.528591 K\n0.993234 0.493234 0.500000 Fe\n0.756766 0.756766 0.000000 Fe\n0.506766 0.006766 0.500000 Fe\n0.243234 0.243234 0.000000 Fe\n",
"nsites": 20,
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"elements": [
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"density": 0.3419623530735992,
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"volume": 4122.440021331962,
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"formula_full": "K16 Fe4",
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{
"id": "mp-1180211",
"created_at": "2022-09-04T14:45:22.156551Z",
"structure_string": "Na8 Zn8 O24\n1.0\n12.781385 0.000000 0.000000\n0.000000 12.781385 0.000000\n0.000000 0.000000 3.590290\nNa Zn O\n8 8 24\ndirect\n0.142878 0.139450 0.500000 Na\n0.860550 0.142878 0.000000 Na\n0.642878 0.360550 0.500000 Na\n0.639450 0.642878 0.000000 Na\n0.857122 0.860550 0.500000 Na\n0.139450 0.857122 0.000000 Na\n0.357122 0.639450 0.500000 Na\n0.360550 0.357122 0.000000 Na\n0.472023 0.172736 0.500000 Zn\n0.827264 0.472023 0.000000 Zn\n0.972023 0.327264 0.500000 Zn\n0.672736 0.972023 0.000000 Zn\n0.527977 0.827264 0.500000 Zn\n0.172736 0.527977 0.000000 Zn\n0.027977 0.672736 0.500000 Zn\n0.327264 0.027977 0.000000 Zn\n0.347254 0.069451 0.500000 O\n0.930549 0.347254 0.000000 O\n0.847254 0.430549 0.500000 O\n0.569451 0.847254 0.000000 O\n0.652746 0.930549 0.500000 O\n0.069451 0.652746 0.000000 O\n0.152746 0.569451 0.500000 O\n0.430549 0.152746 0.000000 O\n0.467513 0.323741 0.500000 O\n0.676259 0.467513 0.000000 O\n0.967513 0.176259 0.500000 O\n0.823741 0.967513 0.000000 O\n0.532487 0.676259 0.500000 O\n0.323741 0.532487 0.000000 O\n0.032487 0.823741 0.500000 O\n0.176259 0.032487 0.000000 O\n0.134609 0.337950 0.500000 O\n0.662050 0.134609 0.000000 O\n0.634609 0.162050 0.500000 O\n0.837950 0.634609 0.000000 O\n0.865391 0.662050 0.500000 O\n0.337950 0.865391 0.000000 O\n0.365391 0.837950 0.500000 O\n0.162050 0.365391 0.000000 O\n",
"nsites": 40,
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"elements": [
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"density": 3.0892883155945228,
"density_atomic": 0.06819846947248352,
"volume": 586.523426543158,
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"formula_full": "Na8 Zn8 O24",
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"energy": -176.16310545,
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{
"id": "mp-1185278",
"created_at": "2022-09-04T14:45:21.076526Z",
"structure_string": "Gd1 Mg16 Al12\n1.0\n5.276954 -7.593893 0.000000\n5.276954 7.593893 0.000000\n-5.651171 0.000000 7.319680\nGd Mg Al\n1 16 12\ndirect\n0.375243 0.375243 0.375243 Gd\n0.655057 0.994807 0.994807 Mg\n0.997006 0.997006 0.997006 Mg\n0.715255 0.315133 0.315133 Mg\n0.280848 0.611358 0.611358 Mg\n0.001636 0.688844 0.393977 Mg\n0.393977 0.001636 0.688844 Mg\n0.611358 0.611358 0.280848 Mg\n0.994807 0.994807 0.655057 Mg\n0.688844 0.393977 0.001636 Mg\n0.315133 0.715255 0.315133 Mg\n0.315133 0.315133 0.715255 Mg\n0.688844 0.001636 0.393977 Mg\n0.994807 0.655057 0.994807 Mg\n0.611358 0.280848 0.611358 Mg\n0.393977 0.688844 0.001636 Mg\n0.001636 0.393977 0.688844 Mg\n0.810168 0.629838 0.629838 Al\n0.173516 0.811026 0.811026 Al\n0.002543 0.363176 0.184116 Al\n0.629838 0.810168 0.629838 Al\n0.363176 0.184116 0.002543 Al\n0.811026 0.173516 0.811026 Al\n0.184116 0.363176 0.002543 Al\n0.184116 0.002543 0.363176 Al\n0.811026 0.811026 0.173516 Al\n0.363176 0.002543 0.184116 Al\n0.629838 0.629838 0.810168 Al\n0.002543 0.184116 0.363176 Al\n",
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"elements": [
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],
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"volume": 586.6375694943512,
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"formula_full": "Gd1 Mg16 Al12",
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"spacegroup": 160
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{
"id": "mp-1333532",
"created_at": "2022-09-04T14:45:23.304902Z",
"structure_string": "Mg6 Mo12 O24\n1.0\n6.263203 0.000000 0.000000\n3.097735 5.633838 0.000000\n0.344225 0.021960 15.227461\nMg Mo O\n6 12 24\ndirect\n0.178964 0.168166 0.042103 Mg\n0.822165 0.838348 0.332140 Mg\n0.159783 0.668491 0.166419 Mg\n0.172223 0.162693 0.662694 Mg\n0.497987 0.003108 0.502543 Mg\n0.849026 0.324182 0.833387 Mg\n0.661956 0.164330 0.169477 Mo\n0.501166 0.497762 0.394175 Mo\n0.504836 0.502985 0.005667 Mo\n0.657673 0.673396 0.165818 Mo\n0.993896 0.505728 0.502714 Mo\n0.848825 0.823419 0.743362 Mo\n0.990897 0.002493 0.499036 Mo\n0.345751 0.823593 0.832755 Mo\n0.124546 0.189271 0.290382 Mo\n0.344211 0.322723 0.831089 Mo\n0.493055 0.513116 0.615210 Mo\n0.827408 0.849410 0.935855 Mo\n0.339474 0.348442 0.090776 O\n0.488868 0.502038 0.240181 O\n0.345733 0.820671 0.090535 O\n0.820808 0.351784 0.091717 O\n0.672320 0.685186 0.419247 O\n0.524639 0.964389 0.246756 O\n0.822117 0.834019 0.569593 O\n0.960710 0.538820 0.245846 O\n0.673266 0.143832 0.413634 O\n0.831329 0.838170 0.093108 O\n0.132950 0.685321 0.412723 O\n0.989787 0.982154 0.246103 O\n0.022991 0.012201 0.752716 O\n0.871935 0.300500 0.582626 O\n0.301300 0.875070 0.578410 O\n0.023362 0.465506 0.749854 O\n0.179043 0.150496 0.908788 O\n0.172333 0.175794 0.422852 O\n0.481390 0.006933 0.745324 O\n0.321851 0.320266 0.576512 O\n0.212995 0.626684 0.914215 O\n0.648019 0.214677 0.917702 O\n0.516945 0.495129 0.755834 O\n0.671465 0.628704 0.910121 O\n",
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{
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"structure_string": "Na6 Ca2\n1.0\n3.819630 -6.615793 0.000000\n3.819630 6.615793 0.000000\n0.000000 0.000000 5.999172\nNa Ca\n6 2\ndirect\n0.161651 0.323302 0.250000 Na\n0.676698 0.838349 0.250000 Na\n0.161651 0.838349 0.250000 Na\n0.838349 0.676698 0.750000 Na\n0.323302 0.161651 0.750000 Na\n0.838349 0.161651 0.750000 Na\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n",
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"formula_full": "Na6 Ca2",
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{
"id": "mp-1217765",
"created_at": "2022-09-04T14:45:23.306996Z",
"structure_string": "Sr1 Ti1 Mn1 Bi1 O6\n1.0\n0.000000 3.944316 3.944316\n3.944316 0.000000 3.944316\n3.944316 3.944316 0.000000\nSr Ti Mn Bi O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Bi\n0.002706 0.497294 0.497294 O\n0.497294 0.002706 0.002706 O\n0.002706 0.497294 0.002706 O\n0.497294 0.002706 0.497294 O\n0.497294 0.497294 0.002706 O\n0.002706 0.002706 0.497294 O\n",
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"formula_full": "Sr1 Ti1 Mn1 Bi1 O6",
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{
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"structure_string": "La2 Zn1 As2 O1\n1.0\n3.503217 0.000000 0.000000\n0.000000 3.503217 0.000000\n0.000000 0.000000 14.937065\nLa Zn As O\n2 1 2 1\ndirect\n0.500000 0.500000 0.640857 La\n0.500000 0.500000 0.359143 La\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.156112 As\n0.500000 0.500000 0.843888 As\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-1518238",
"created_at": "2022-09-04T14:45:23.313336Z",
"structure_string": "Sr1 Ca1 Ti4 O12\n1.0\n0.000000 3.892201 3.891280\n0.000000 -3.892201 3.891280\n7.769235 0.000000 0.000000\nSr Ca Ti O\n1 1 4 12\ndirect\n0.988166 0.988166 0.500000 Sr\n0.515095 0.515095 -0.000000 Ca\n0.495687 0.005380 0.751767 Ti\n0.495687 0.005380 0.248233 Ti\n0.005380 0.495687 0.248233 Ti\n0.005380 0.495687 0.751767 Ti\n0.765212 0.233907 0.749528 O\n0.233907 0.765212 0.749528 O\n0.233907 0.765212 0.250472 O\n0.765212 0.233907 0.250472 O\n0.736239 0.736239 0.740685 O\n0.272839 0.272839 0.780075 O\n0.272839 0.272839 0.219925 O\n0.736239 0.736239 0.259315 O\n0.514340 0.965967 -0.000000 O\n0.482967 0.012838 0.500000 O\n0.965967 0.514340 -0.000000 O\n0.012838 0.482967 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Sr-Ti",
"density": 3.6066910648465837,
"density_atomic": 0.07648504202632038,
"volume": 235.34013348395308,
"volume_molar": 7.873618946208638,
"formula_full": "Sr1 Ca1 Ti4 O12",
"formula_reduced": "SrCaTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -148.1642384,
"energy_per_atom": -8.231346577777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.9202384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.982000Z",
"spacegroup": 38
},
{
"id": "mp-1078874",
"created_at": "2022-09-04T14:45:26.422173Z",
"structure_string": "Ba2 Ce1 Ta1 O6\n1.0\n3.056422 5.289756 0.000000\n-3.056422 5.289756 0.000000\n0.000000 3.551095 5.029092\nBa Ce Ta O\n2 1 1 6\ndirect\n0.751638 0.751638 0.744741 Ba\n0.248362 0.248362 0.255259 Ba\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ta\n0.730054 0.730054 0.216516 O\n0.269946 0.269946 0.783484 O\n0.294811 0.761252 0.701760 O\n0.238748 0.705189 0.298240 O\n0.705189 0.238748 0.298240 O\n0.761252 0.294811 0.701760 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Ce",
"Ta",
"O"
],
"chemical_system": "Ba-Ce-O-Ta",
"density": 7.063294363905758,
"density_atomic": 0.06149381924492686,
"volume": 162.61796913557265,
"volume_molar": 9.793083002397541,
"formula_full": "Ba2 Ce1 Ta1 O6",
"formula_reduced": "Ba2CeTaO6",
"formula_anonymous": "ABC2D6",
"energy": -86.17054019,
"energy_per_atom": -8.617054019,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.04854018999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9980479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.565000Z",
"spacegroup": 12
}
]
}