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{
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{
"id": "mp-1222723",
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"structure_string": "La1 U1 O4\n1.0\n6.389270 -1.967795 0.000000\n6.389270 1.967795 0.000000\n5.783220 0.000000 3.354006\nLa U O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 U\n0.613607 0.613607 0.613607 O\n0.133817 0.133817 0.133817 O\n0.866183 0.866183 0.866183 O\n0.386393 0.386393 0.386393 O\n",
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{
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{
"id": "mp-758714",
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"structure_string": "Li2 Mn1 Ni3 O8\n1.0\n1.616020 -5.442398 -0.035209\n5.133872 1.466198 -2.430019\n0.033923 -2.912605 4.903215\nLi Mn Ni O\n2 1 3 8\ndirect\n0.999998 0.499997 0.500011 Li\n0.500004 0.499998 0.499990 Li\n0.999998 0.000011 0.000004 Mn\n0.000001 0.000005 0.500000 Ni\n0.500000 0.999996 0.999996 Ni\n0.500001 0.000004 0.500001 Ni\n0.273795 0.196731 0.448460 O\n0.258850 0.207990 0.988301 O\n0.783531 0.208298 0.458439 O\n0.741151 0.215654 0.005800 O\n0.258859 0.784342 0.994198 O\n0.216466 0.791701 0.541565 O\n0.741146 0.792005 0.011703 O\n0.726207 0.803275 0.551540 O\n",
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"formula_full": "Li2 Mn1 Ni3 O8",
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{
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"created_at": "2022-09-04T14:43:57.803022Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n0.000000 4.864191 5.466806\n2.782276 0.000000 5.466806\n2.782276 4.864191 0.000000\nLi Cu P O\n2 2 2 8\ndirect\n0.816753 0.183247 0.816753 Li\n0.066753 0.433247 0.066753 Li\n0.718996 0.781004 0.718996 Cu\n0.468996 0.531004 0.468996 Cu\n0.117054 0.882946 0.117054 P\n0.367054 0.132946 0.367054 P\n0.401365 0.264211 0.529926 O\n0.529926 0.804498 0.401365 O\n0.445502 0.720074 0.985789 O\n0.985789 0.848635 0.445502 O\n0.515387 0.131742 0.025625 O\n0.922754 0.224375 0.118258 O\n0.118258 0.734613 0.922754 O\n0.025625 0.327246 0.515387 O\n",
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"formula_full": "Li2 Cu2 P2 O8",
"formula_reduced": "LiCuPO4",
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{
"id": "mp-1201433",
"created_at": "2022-09-04T14:43:55.630727Z",
"structure_string": "Zn2 P4 H8 O18\n1.0\n0.000000 7.472449 8.456869\n5.325776 0.000000 8.456869\n5.325776 7.472449 0.000000\nZn P H O\n2 4 8 18\ndirect\n0.288701 0.711299 0.288701 Zn\n0.538701 0.961299 0.538701 Zn\n0.311656 0.956451 0.960289 P\n0.960289 0.771604 0.311656 P\n0.478396 0.289711 0.293549 P\n0.293549 0.938344 0.478396 P\n0.051420 0.060430 0.026241 H\n0.026241 0.861910 0.051420 H\n0.388090 0.223759 0.189570 H\n0.189570 0.198580 0.388090 H\n0.218946 0.107725 0.173812 H\n0.173812 0.499518 0.218946 H\n0.750482 0.076188 0.142275 H\n0.142275 0.031054 0.750482 H\n0.375458 0.792229 0.056240 O\n0.056240 0.776073 0.375458 O\n0.473927 0.193760 0.457771 O\n0.457771 0.874542 0.473927 O\n0.442834 0.461667 0.294292 O\n0.294292 0.801207 0.442834 O\n0.448793 0.955708 0.788333 O\n0.788333 0.807166 0.448793 O\n0.164576 0.993636 0.925787 O\n0.925787 0.916001 0.164576 O\n0.333999 0.324213 0.256364 O\n0.256364 0.085424 0.333999 O\n0.193209 0.124597 0.078839 O\n0.078839 0.603355 0.193209 O\n0.646645 0.171161 0.125403 O\n0.125403 0.056791 0.646645 O\n0.898296 0.601704 0.898296 O\n0.648296 0.351704 0.648296 O\n",
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"formula_full": "Zn2 P4 H8 O18",
"formula_reduced": "ZnP2H4O9",
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"energy": -194.86071745,
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{
"id": "mp-1227946",
"created_at": "2022-09-04T14:43:58.916905Z",
"structure_string": "Ba1 Ga2\n1.0\n-2.236962 -3.874532 0.000018\n-4.473477 -0.000258 0.000009\n0.000010 0.000018 -5.112519\nBa Ga\n1 2\ndirect\n0.000000 0.000000 0.003214 Ba\n0.666598 0.666704 0.512393 Ga\n0.333302 0.333296 0.512393 Ga\n",
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{
"id": "mp-556480",
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"structure_string": "Ti6 O10\n1.0\n1.897677 4.936990 0.000000\n-1.897677 4.936990 0.000000\n0.000000 0.206377 10.018795\nTi O\n6 10\ndirect\n0.804189 0.804189 0.756651 Ti\n0.129066 0.129066 0.950182 Ti\n0.195811 0.195811 0.243349 Ti\n0.870934 0.870934 0.049818 Ti\n0.865676 0.865676 0.435403 Ti\n0.134324 0.134324 0.564597 Ti\n0.051321 0.051321 0.384975 O\n0.321252 0.321252 0.063738 O\n0.955030 0.955030 0.868316 O\n0.044970 0.044970 0.131684 O\n0.678748 0.678748 0.936262 O\n0.237648 0.237648 0.750018 O\n0.687867 0.687867 0.573568 O\n0.762352 0.762352 0.249982 O\n0.948679 0.948679 0.615025 O\n0.312133 0.312133 0.426432 O\n",
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{
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{
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{
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"structure_string": "Ca10 Cu12 O24\n1.0\n6.465745 0.000000 0.000000\n0.000000 5.472174 0.000000\n0.000000 4.400626 16.456160\nCa Cu O\n10 12 24\ndirect\n0.249240 0.504721 0.548027 Ca\n0.249240 0.495279 0.951973 Ca\n0.750760 0.495279 0.451973 Ca\n0.750760 0.504721 0.048027 Ca\n0.254295 0.509268 0.145269 Ca\n0.254295 0.490732 0.354731 Ca\n0.745705 0.490732 0.854731 Ca\n0.745705 0.509268 0.645269 Ca\n0.243855 0.500000 0.750000 Ca\n0.756145 0.500000 0.250000 Ca\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.986465 0.995107 0.834500 Cu\n0.986465 0.004893 0.665500 Cu\n0.013535 0.004893 0.165500 Cu\n0.013535 0.995107 0.334500 Cu\n0.489193 0.994392 0.918045 Cu\n0.489193 0.005608 0.581955 Cu\n0.510807 0.005608 0.081955 Cu\n0.510807 0.994392 0.418045 Cu\n0.486538 0.000000 0.750000 Cu\n0.513462 0.000000 0.250000 Cu\n0.040408 0.760405 0.606752 O\n0.040408 0.239595 0.893248 O\n0.959592 0.239595 0.393248 O\n0.959592 0.760405 0.106752 O\n0.944776 0.747346 0.935504 O\n0.944776 0.252654 0.564496 O\n0.055224 0.252654 0.064496 O\n0.055224 0.747346 0.435504 O\n0.975594 0.762302 0.768437 O\n0.975594 0.237698 0.731563 O\n0.024406 0.237698 0.231563 O\n0.024406 0.762302 0.268437 O\n0.557327 0.248726 0.977415 O\n0.557327 0.751274 0.522585 O\n0.442673 0.751274 0.022585 O\n0.442673 0.248726 0.477415 O\n0.454963 0.247716 0.650473 O\n0.454963 0.752284 0.849527 O\n0.545037 0.752284 0.349527 O\n0.545037 0.247716 0.150473 O\n0.506868 0.233178 0.812564 O\n0.506868 0.766822 0.687436 O\n0.493132 0.766822 0.187436 O\n0.493132 0.233178 0.312564 O\n",
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{
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"structure_string": "Mg12 Cd2 Cu2\n1.0\n5.008480 0.000000 0.000000\n0.000000 6.119461 0.000000\n0.000000 0.000000 10.724130\nMg Cd Cu\n12 2 2\ndirect\n0.000000 0.750119 0.084283 Mg\n0.000000 0.249881 0.084283 Mg\n0.000000 0.000000 0.332605 Mg\n0.500000 0.257877 0.411625 Mg\n0.500000 0.742123 0.411625 Mg\n0.500000 0.000000 0.167890 Mg\n0.000000 0.250119 0.584283 Mg\n0.000000 0.749881 0.584283 Mg\n0.000000 0.500000 0.832605 Mg\n0.500000 0.757877 0.911625 Mg\n0.500000 0.242123 0.911625 Mg\n0.500000 0.500000 0.667890 Mg\n0.500000 0.500000 0.167801 Cd\n0.500000 0.000000 0.667801 Cd\n0.000000 0.500000 0.339888 Cu\n0.000000 0.000000 0.839888 Cu\n",
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"id": "mp-1048483",
"created_at": "2022-09-04T14:43:52.377164Z",
"structure_string": "Ba2 Al1 Ni3 O7\n1.0\n3.750112 0.000000 0.000000\n0.000000 3.911509 0.000000\n0.000000 0.000000 11.334825\nBa Al Ni O\n2 1 3 7\ndirect\n0.500000 0.500000 0.311785 Ba\n0.500000 0.500000 0.688215 Ba\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.147123 Ni\n0.000000 0.000000 0.852877 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.110236 O\n0.500000 0.000000 0.889764 O\n0.000000 0.500000 0.109659 O\n0.000000 0.500000 0.890341 O\n0.000000 0.000000 0.332962 O\n0.000000 0.000000 0.667038 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Ba-Ni-O",
"density": 5.889593641906319,
"density_atomic": 0.0781879741328894,
"volume": 166.26597816570887,
"volume_molar": 7.702131723946041,
"formula_full": "Ba2 Al1 Ni3 O7",
"formula_reduced": "Ba2AlNi3O7",
"formula_anonymous": "AB2C3D7",
"energy": -83.4801549,
"energy_per_atom": -6.4215503769230775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.0481549,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0003842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.208000Z",
"spacegroup": 47
}
]
}