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{
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{
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"structure_string": "Ca16 C4 N16\n1.0\n3.574556 0.000000 0.000000\n0.000000 11.462554 0.000000\n0.000000 0.000000 14.050608\nCa C N\n16 4 16\ndirect\n0.250000 0.638501 0.261312 Ca\n0.750000 0.361499 0.738688 Ca\n0.250000 0.138501 0.238688 Ca\n0.750000 0.861499 0.761312 Ca\n0.250000 0.875787 0.382715 Ca\n0.750000 0.124213 0.617285 Ca\n0.250000 0.375787 0.117285 Ca\n0.750000 0.624213 0.882715 Ca\n0.250000 0.379959 0.540448 Ca\n0.750000 0.620041 0.459552 Ca\n0.250000 0.879959 0.959552 Ca\n0.750000 0.120041 0.040448 Ca\n0.250000 0.615692 0.670025 Ca\n0.750000 0.384308 0.329975 Ca\n0.250000 0.115692 0.829975 Ca\n0.750000 0.884308 0.170025 Ca\n0.250000 0.861189 0.586208 C\n0.750000 0.138811 0.413792 C\n0.250000 0.361189 0.913792 C\n0.750000 0.638811 0.086208 C\n0.250000 0.954166 0.632015 N\n0.750000 0.045834 0.367985 N\n0.250000 0.454166 0.867985 N\n0.750000 0.545834 0.132015 N\n0.250000 0.768760 0.539969 N\n0.750000 0.231240 0.460031 N\n0.250000 0.268760 0.960031 N\n0.750000 0.731240 0.039969 N\n0.250000 0.499151 0.384095 N\n0.750000 0.500849 0.615905 N\n0.250000 0.999151 0.115905 N\n0.750000 0.000849 0.884095 N\n0.750000 0.266066 0.185867 N\n0.250000 0.733934 0.814133 N\n0.750000 0.766066 0.314133 N\n0.250000 0.233934 0.685867 N\n",
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"formula_full": "Ca16 C4 N16",
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{
"id": "mp-1220984",
"created_at": "2022-09-04T14:47:41.352251Z",
"structure_string": "Na2 Nd2 Ti4 O12\n1.0\n5.472458 0.000000 0.000000\n0.000000 5.508545 0.000000\n0.000000 0.000000 7.735271\nNa Nd Ti O\n2 2 4 12\ndirect\n0.497085 0.765453 0.500000 Na\n0.997085 0.234547 0.000000 Na\n0.009535 0.284154 0.500000 Nd\n0.509535 0.715846 0.000000 Nd\n0.501964 0.245000 0.750818 Ti\n0.001964 0.755000 0.250818 Ti\n0.501964 0.245000 0.249182 Ti\n0.001964 0.755000 0.749182 Ti\n0.272225 0.523783 0.713676 O\n0.215965 0.033315 0.289064 O\n0.715965 0.966685 0.210936 O\n0.772225 0.476217 0.786324 O\n0.715965 0.966685 0.789064 O\n0.772225 0.476217 0.213676 O\n0.272225 0.523783 0.286324 O\n0.215965 0.033315 0.710936 O\n0.577457 0.239369 0.500000 O\n0.935615 0.736410 0.500000 O\n0.435615 0.263590 0.000000 O\n0.077457 0.760631 0.000000 O\n",
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"formula_full": "Na2 Nd2 Ti4 O12",
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{
"id": "mp-1095793",
"created_at": "2022-09-04T14:47:41.461237Z",
"structure_string": "Zn1 Cd1 Rh2\n1.0\n-5.077014 5.501170 7.721571\n5.077014 -5.501170 7.721571\n5.077014 5.501170 -7.721571\nZn Cd Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Cd\n0.000000 0.238777 0.238777 Rh\n0.000000 0.761223 0.761223 Rh\n",
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{
"id": "mp-1518007",
"created_at": "2022-09-04T14:47:41.519049Z",
"structure_string": "Ba4 Ca4 Eu4 Nb4 O24\n1.0\n8.433457 0.000000 0.000000\n0.000000 8.483900 0.000000\n0.000000 0.000000 8.470434\nBa Ca Eu Nb O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 -0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.747459 0.747045 0.755221 Eu\n0.252541 0.252955 0.755221 Eu\n0.252541 0.747045 0.244779 Eu\n0.747459 0.252955 0.244779 Eu\n0.247105 0.257953 0.245128 Nb\n0.752895 0.742047 0.245128 Nb\n0.752895 0.257953 0.754872 Nb\n0.247105 0.742047 0.754872 Nb\n0.016407 0.207263 0.267768 O\n0.983593 0.792737 0.267768 O\n0.983593 0.207263 0.732232 O\n0.016407 0.792737 0.732232 O\n0.295415 0.022420 0.199608 O\n0.295415 0.977580 0.800392 O\n0.704585 0.977580 0.199608 O\n0.704585 0.022420 0.800392 O\n0.204137 0.307212 0.015476 O\n0.795863 0.307212 0.984524 O\n0.204137 0.692788 0.984524 O\n0.795863 0.692788 0.015476 O\n0.480915 0.305853 0.204779 O\n0.519085 0.694147 0.204779 O\n0.519085 0.305853 0.795221 O\n0.480915 0.694147 0.795221 O\n0.203033 0.485226 0.302306 O\n0.203033 0.514774 0.697694 O\n0.796967 0.514774 0.302306 O\n0.796967 0.485226 0.697694 O\n0.281065 0.221638 0.480023 O\n0.718935 0.221638 0.519977 O\n0.281065 0.778362 0.519977 O\n0.718935 0.778362 0.480023 O\n",
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"formula_full": "Ba4 Ca4 Eu4 Nb4 O24",
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"energy": -343.86363515,
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{
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"structure_string": "Ba4 Ce2 C6 O18 F2\n1.0\n5.162642 0.000000 0.000000\n0.000000 6.699050 0.000000\n0.000000 2.923119 12.973585\nBa Ce C O F\n4 2 6 18 2\ndirect\n0.250000 0.273398 0.416525 Ba\n0.250000 0.214590 0.075006 Ba\n0.750000 0.726602 0.583475 Ba\n0.750000 0.785410 0.924994 Ba\n0.750000 0.771758 0.239206 Ce\n0.250000 0.228242 0.760794 Ce\n0.250000 0.668138 0.128822 C\n0.250000 0.785431 0.727040 C\n0.750000 0.214569 0.272960 C\n0.250000 0.746485 0.426118 C\n0.750000 0.253515 0.573882 C\n0.750000 0.331862 0.871178 C\n0.031610 0.679925 0.396414 O\n0.034051 0.879011 0.737180 O\n0.250000 0.864361 0.490625 O\n0.531610 0.320075 0.603586 O\n0.969448 0.401223 0.895551 O\n0.465949 0.879011 0.737180 O\n0.030552 0.598777 0.104449 O\n0.250000 0.807577 0.184040 O\n0.968390 0.320075 0.603586 O\n0.965949 0.120989 0.262820 O\n0.250000 0.608901 0.702583 O\n0.469448 0.598777 0.104449 O\n0.750000 0.135639 0.509375 O\n0.750000 0.192423 0.815960 O\n0.534051 0.120989 0.262820 O\n0.530552 0.401223 0.895551 O\n0.468390 0.679925 0.396414 O\n0.750000 0.391099 0.297417 O\n0.750000 0.014235 0.074352 F\n0.250000 0.985765 0.925648 F\n",
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{
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"structure_string": "Li2 Mn1 Nb3 O8\n1.0\n6.239199 0.050543 0.035742\n3.163370 5.378029 0.035744\n3.163372 1.826374 5.058554\nLi Mn Nb O\n2 1 3 8\ndirect\n0.118843 0.118843 0.118843 Li\n0.504166 0.504166 0.504166 Li\n0.874920 0.874923 0.874919 Mn\n0.021527 0.489270 0.489270 Nb\n0.489271 0.021527 0.489269 Nb\n0.489269 0.489269 0.021528 Nb\n0.247047 0.247048 0.247048 O\n0.254174 0.254174 0.723861 O\n0.254173 0.723861 0.254174 O\n0.723862 0.254173 0.254174 O\n0.287379 0.748243 0.748243 O\n0.748244 0.287380 0.748242 O\n0.748243 0.748242 0.287380 O\n0.738881 0.738880 0.738881 O\n",
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{
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"structure_string": "Th4 Re16 Si8\n1.0\n4.172747 0.000000 0.000000\n0.000000 7.284619 0.000000\n0.000000 0.000000 15.658628\nTh Re Si\n4 16 8\ndirect\n0.000000 0.585110 0.118112 Th\n0.000000 0.414890 0.881888 Th\n0.500000 0.085110 0.381888 Th\n0.500000 0.914890 0.618112 Th\n0.000000 0.142513 0.050785 Re\n0.000000 0.857487 0.949215 Re\n0.500000 0.642513 0.449215 Re\n0.500000 0.357487 0.550785 Re\n0.000000 0.738715 0.321685 Re\n0.000000 0.261285 0.678315 Re\n0.500000 0.238715 0.178315 Re\n0.500000 0.761285 0.821685 Re\n0.000000 0.429358 0.419139 Re\n0.000000 0.570642 0.580861 Re\n0.500000 0.929358 0.080861 Re\n0.500000 0.070642 0.919139 Re\n0.000000 0.995790 0.205707 Re\n0.000000 0.004210 0.794293 Re\n0.500000 0.495790 0.294293 Re\n0.500000 0.504210 0.705707 Re\n0.000000 0.828749 0.475361 Si\n0.000000 0.171251 0.524639 Si\n0.500000 0.328749 0.024639 Si\n0.500000 0.671251 0.975361 Si\n0.000000 0.301804 0.272422 Si\n0.000000 0.698196 0.727578 Si\n0.500000 0.801804 0.227578 Si\n0.500000 0.198196 0.772422 Si\n",
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{
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"structure_string": "Li2 V2 Si2 O10\n1.0\n4.470146 -4.481129 0.000000\n4.470146 4.481129 0.000000\n0.000000 0.000000 4.629128\nLi V Si O\n2 2 2 10\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.750000 0.250000 0.104401 V\n0.250000 0.750000 0.895599 V\n0.250000 0.250000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n0.255477 0.040358 0.789908 O\n0.750000 0.250000 0.751686 O\n0.459642 0.244523 0.210092 O\n0.040358 0.255477 0.210092 O\n0.244523 0.459642 0.789908 O\n0.755477 0.540358 0.210092 O\n0.959642 0.744523 0.789908 O\n0.540358 0.755477 0.789908 O\n0.250000 0.750000 0.248314 O\n0.744523 0.959642 0.210092 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.972057886642536,
"density_atomic": 0.08627433951213663,
"volume": 185.45491151223712,
"volume_molar": 6.980222386000228,
"formula_full": "Li2 V2 Si2 O10",
"formula_reduced": "LiVSiO5",
"formula_anonymous": "ABCD5",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.80617575,
"band_gap": 1.5034,
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"is_magnetic": false,
"total_magnetization": 9.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.615000Z",
"spacegroup": 67
},
{
"id": "mp-1216495",
"created_at": "2022-09-04T14:47:41.663453Z",
"structure_string": "V5 Si6 W5\n1.0\n0.000000 0.000000 4.959329\n-4.755024 4.730868 2.479664\n-4.760902 -4.736708 -2.479664\nV Si W\n5 6 5\ndirect\n0.427190 0.849567 0.703947 V\n0.573249 0.150159 0.296656 V\n0.926308 0.298398 0.151013 V\n0.071341 0.703951 0.846634 V\n0.725254 0.701444 0.151951 V\n0.254714 0.996464 0.001634 Si\n0.750456 0.996464 0.001634 Si\n0.331435 0.497727 0.160597 Si\n0.667662 0.507792 0.843116 Si\n0.829715 0.838710 0.498141 Si\n0.168071 0.160204 0.496347 Si\n0.275600 0.299142 0.850343 W\n0.775974 0.149907 0.701855 W\n0.224350 0.849342 0.298042 W\n0.249311 0.500364 0.499045 W\n0.749370 0.500364 0.499045 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Si",
"W"
],
"chemical_system": "Si-V-W",
"density": 9.978265556834298,
"density_atomic": 0.0716205031072537,
"volume": 223.3997152468973,
"volume_molar": 8.408403318504586,
"formula_full": "V5 Si6 W5",
"formula_reduced": "V5Si6W5",
"formula_anonymous": "A5B5C6",
"energy": -148.68243578000002,
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.10843578,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.319000Z",
"spacegroup": 8
},
{
"id": "mp-4547",
"created_at": "2022-09-04T14:47:41.768437Z",
"structure_string": "La2 Te1 O2\n1.0\n-2.067574 2.067574 6.599263\n2.067574 -2.067574 6.599263\n2.067574 2.067574 -6.599263\nLa Te O\n2 1 2\ndirect\n0.659203 0.659203 0.000000 La\n0.340797 0.340797 0.000000 La\n0.000000 0.000000 0.000000 Te\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Te",
"O"
],
"chemical_system": "La-O-Te",
"density": 6.436651481929693,
"density_atomic": 0.044309051349243705,
"volume": 112.84376098666674,
"volume_molar": 13.59122025099007,
"formula_full": "La2 Te1 O2",
"formula_reduced": "La2TeO2",
"formula_anonymous": "AB2C2",
"energy": -39.84389381,
"energy_per_atom": -7.9687787619999995,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -38.04789381,
"band_gap": 1.7996000000000008,
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"total_magnetization": 1.6e-06,
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"updated_at": "2021-11-28T01:38:21.945000Z",
"spacegroup": 139
}
]
}