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{
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{
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{
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"structure_string": "Dy1 Mg1 Rh2\n1.0\n0.000000 3.285438 3.285438\n3.285438 0.000000 3.285438\n3.285438 3.285438 0.000000\nDy Mg Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
"id": "mp-1217716",
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"structure_string": "Tb3 Ce1\n1.0\n1.777917 -3.079442 0.000000\n1.777917 3.079442 0.000000\n0.000000 0.000000 11.591720\nTb Ce\n3 1\ndirect\n0.666667 0.333333 0.500000 Tb\n0.333333 0.666667 0.249892 Tb\n0.333333 0.666667 0.750108 Tb\n0.666667 0.333333 0.000000 Ce\n",
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{
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"structure_string": "Fe3 P6 W1 O24\n1.0\n8.952851 -0.029287 -0.020404\n4.720643 7.607229 -0.020404\n4.720642 2.616212 7.143234\nFe P W O\n3 6 1 24\ndirect\n0.143928 0.143928 0.143928 Fe\n0.358251 0.358251 0.358251 Fe\n0.641681 0.641681 0.641681 Fe\n0.034143 0.752763 0.460341 P\n0.460341 0.034143 0.752763 P\n0.752763 0.460341 0.034143 P\n0.254178 0.529345 0.967742 P\n0.529345 0.967742 0.254178 P\n0.967742 0.254178 0.529345 P\n0.857993 0.857993 0.857993 W\n0.138514 0.268952 0.511603 O\n0.268952 0.511603 0.138514 O\n0.060323 0.922759 0.286385 O\n0.511603 0.138514 0.268952 O\n0.207827 0.578123 0.447784 O\n0.993913 0.789576 0.635592 O\n0.286385 0.060323 0.922759 O\n0.447784 0.207827 0.578123 O\n0.578123 0.447784 0.207827 O\n0.223656 0.365286 0.991491 O\n0.076186 0.712344 0.930477 O\n0.365286 0.991491 0.223656 O\n0.635592 0.993913 0.789576 O\n0.922759 0.286385 0.060323 O\n0.789576 0.635592 0.993913 O\n0.422628 0.562155 0.793174 O\n0.562155 0.793174 0.422628 O\n0.712344 0.930477 0.076186 O\n0.991491 0.223656 0.365286 O\n0.793174 0.422628 0.562155 O\n0.493687 0.864675 0.722525 O\n0.930477 0.076186 0.712344 O\n0.722525 0.493687 0.864675 O\n0.864675 0.722525 0.493687 O\n",
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{
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"structure_string": "C2\n1.0\n1.233596 -2.136651 0.000000\n1.233596 2.136651 0.000000\n0.000000 0.000000 3.830032\nC\n2\ndirect\n0.333333 0.666667 0.000000 C\n0.666667 0.333333 0.000000 C\n",
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{
"id": "mp-1223383",
"created_at": "2022-09-04T14:40:55.927647Z",
"structure_string": "Na4 Ca2 Nb8 Bi4 O30\n1.0\n2.772261 -20.793992 0.000000\n2.772261 20.793992 0.000000\n0.000000 0.000000 5.572399\nNa Ca Nb Bi O\n4 2 8 4 30\ndirect\n0.132434 0.339194 0.534108 Na\n0.339194 0.132434 0.534108 Na\n0.867566 0.660806 0.034108 Na\n0.660806 0.867566 0.034108 Na\n0.753919 0.753919 0.017803 Ca\n0.246081 0.246081 0.517803 Ca\n0.705909 0.807040 0.546663 Nb\n0.807040 0.705909 0.546663 Nb\n0.294091 0.192960 0.046663 Nb\n0.192960 0.294091 0.046663 Nb\n0.591478 0.892183 0.537940 Nb\n0.892183 0.591478 0.537940 Nb\n0.408522 0.107817 0.037940 Nb\n0.107817 0.408522 0.037940 Nb\n0.056096 0.495277 0.486142 Bi\n0.495277 0.056096 0.486142 Bi\n0.943904 0.504723 0.986142 Bi\n0.504723 0.943904 0.986142 Bi\n0.407060 0.490696 0.768582 O\n0.490696 0.407060 0.768582 O\n0.592940 0.509304 0.268582 O\n0.509304 0.592940 0.268582 O\n0.642410 0.833968 0.555788 O\n0.833968 0.642410 0.555788 O\n0.357590 0.166032 0.055788 O\n0.166032 0.357590 0.055788 O\n0.743050 0.240937 0.764899 O\n0.240937 0.743050 0.764899 O\n0.256950 0.759063 0.264899 O\n0.759063 0.256950 0.264899 O\n0.192045 0.192045 0.086390 O\n0.807955 0.807955 0.586390 O\n0.882110 0.174108 0.777501 O\n0.174108 0.882110 0.777501 O\n0.117890 0.825892 0.277501 O\n0.825892 0.117890 0.277501 O\n0.509721 0.900890 0.566864 O\n0.900890 0.509721 0.566864 O\n0.490279 0.099110 0.066864 O\n0.099110 0.490279 0.066864 O\n0.392536 0.678642 0.840126 O\n0.678642 0.392536 0.840126 O\n0.607464 0.321358 0.340126 O\n0.321358 0.607464 0.340126 O\n0.883444 0.983828 0.881692 O\n0.983828 0.883444 0.881692 O\n0.116556 0.016172 0.381692 O\n0.016172 0.116556 0.381692 O\n",
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"formula_full": "Na4 Ca2 Nb8 Bi4 O30",
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{
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{
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"structure_string": "Na4 Ca2 H8 C4 O16\n1.0\n0.000000 5.714714 10.109709\n3.032440 0.000000 10.109709\n3.032440 5.714714 0.000000\nNa Ca H C O\n4 2 8 4 16\ndirect\n0.565657 0.710061 0.804232 Na\n0.920050 0.804232 0.710061 Na\n0.445768 0.329950 0.684343 Na\n0.539939 0.684343 0.329950 Na\n0.251762 0.248238 0.248238 Ca\n0.001762 0.998238 0.998238 Ca\n0.305798 0.649703 0.414246 H\n0.630253 0.414246 0.649703 H\n0.835754 0.619747 0.944202 H\n0.600297 0.944202 0.619747 H\n0.082757 0.943519 0.472063 H\n0.501661 0.472063 0.943519 H\n0.777937 0.748339 0.167243 H\n0.306481 0.167243 0.748339 H\n0.460406 0.311643 0.206418 C\n0.021534 0.206418 0.311643 C\n0.043582 0.228466 0.789594 C\n0.938357 0.789594 0.228466 C\n0.500418 0.231984 0.009187 O\n0.258412 0.009187 0.231984 O\n0.240813 0.991588 0.749582 O\n0.018016 0.749582 0.991588 O\n0.330464 0.356909 0.429182 O\n0.883445 0.429182 0.356909 O\n0.820818 0.366555 0.919536 O\n0.893091 0.919536 0.366555 O\n0.546943 0.350144 0.181737 O\n0.921175 0.181737 0.350144 O\n0.068263 0.328825 0.703057 O\n0.899856 0.703057 0.328825 O\n0.425480 0.085757 0.789378 O\n0.699385 0.789378 0.085757 O\n0.460622 0.550615 0.824520 O\n0.164243 0.824520 0.550615 O\n",
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{
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"structure_string": "Sr16 Mn8 O29\n1.0\n9.491868 0.000000 0.000000\n1.902905 9.337841 0.000000\n1.796296 1.398323 9.486181\nSr Mn O\n16 8 29\ndirect\n0.697409 0.630793 0.009940 Sr\n0.296680 0.765836 0.891478 Sr\n0.061588 0.148570 0.217914 Sr\n0.529169 0.060478 0.239616 Sr\n0.035717 0.519103 0.173157 Sr\n0.409986 0.502122 0.247329 Sr\n0.723396 0.218717 0.426011 Sr\n0.243464 0.198302 0.474276 Sr\n0.743431 0.834336 0.530983 Sr\n0.340604 0.826614 0.517252 Sr\n0.585984 0.539363 0.737187 Sr\n0.043325 0.537919 0.795274 Sr\n0.502080 0.058241 0.707460 Sr\n0.957692 0.946525 0.730082 Sr\n0.779286 0.248502 0.969130 Sr\n0.360995 0.306040 0.970141 Sr\n0.239284 0.863586 0.161046 Mn\n0.520553 0.923756 0.003512 Mn\n0.086856 0.645346 0.441587 Mn\n0.736206 0.563661 0.390987 Mn\n0.329045 0.435658 0.607744 Mn\n0.923379 0.336241 0.622154 Mn\n0.157618 0.134478 0.855733 Mn\n0.876138 0.887252 0.105133 Mn\n0.562784 0.787435 0.809872 O\n0.949734 0.726681 0.980661 O\n0.802713 0.062162 0.205093 O\n0.259225 0.979301 0.311875 O\n0.433604 0.754890 0.101902 O\n0.169875 0.683860 0.236767 O\n0.678093 0.853496 0.116952 O\n0.774856 0.472078 0.234202 O\n0.253728 0.331230 0.217706 O\n0.283911 0.604406 0.471580 O\n0.583504 0.669834 0.481545 O\n0.896317 0.655498 0.364288 O\n0.981401 0.228917 0.467925 O\n0.455255 0.331738 0.468114 O\n0.512013 0.996176 0.476928 O\n0.005038 0.747563 0.597083 O\n0.086244 0.433723 0.566136 O\n0.307085 0.263230 0.737806 O\n0.748439 0.421431 0.542775 O\n0.831487 0.449836 0.777831 O\n0.312952 0.551769 0.764566 O\n0.064385 0.943529 0.068161 O\n0.580129 0.105492 0.948800 O\n0.982673 0.184851 0.765107 O\n0.315732 0.015675 0.994040 O\n0.755591 0.043391 0.621040 O\n0.226609 0.980382 0.729138 O\n0.078936 0.285343 0.978483 O\n0.557206 0.433946 0.004595 O\n",
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"elements": [
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],
"chemical_system": "Mn-O-Sr",
"density": 4.553099338984554,
"density_atomic": 0.06303565907185799,
"volume": 840.7939375962142,
"volume_molar": 9.5535461176586,
"formula_full": "Sr16 Mn8 O29",
"formula_reduced": "Sr16Mn8O29",
"formula_anonymous": "A8B16C29",
"energy": -377.99109041,
"energy_per_atom": -7.131907366226415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -344.72409041,
"band_gap": 0.2807999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0009714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.751000Z",
"spacegroup": 1
},
{
"id": "mp-8110",
"created_at": "2022-09-04T14:40:55.856599Z",
"structure_string": "Al2 B2 O6\n1.0\n4.813356 -2.252739 0.000000\n4.813356 2.252739 0.000000\n3.759033 0.000000 3.756714\nAl B O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n0.057904 0.750000 0.442096 O\n0.750000 0.442096 0.057904 O\n0.557904 0.942096 0.250000 O\n0.942096 0.250000 0.557904 O\n0.250000 0.557904 0.942096 O\n0.442096 0.057904 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"B",
"O"
],
"chemical_system": "Al-B-O",
"density": 3.497216426150522,
"density_atomic": 0.12274477372165161,
"volume": 81.46986382228383,
"volume_molar": 4.906229876358248,
"formula_full": "Al2 B2 O6",
"formula_reduced": "AlBO3",
"formula_anonymous": "ABC3",
"energy": -81.7212798,
"energy_per_atom": -8.17212798,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -77.5992798,
"band_gap": 5.8392,
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"is_magnetic": false,
"total_magnetization": 0.0002177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.298000Z",
"spacegroup": 167
},
{
"id": "mp-15887",
"created_at": "2022-09-04T14:40:55.860726Z",
"structure_string": "Sr4 Y2 Ir2 O12\n1.0\n5.879910 0.000000 0.000000\n0.000000 5.824886 0.000000\n0.000000 5.769240 8.270439\nSr Y Ir O\n4 2 2 12\ndirect\n0.964100 0.741300 0.250791 Sr\n0.464100 0.258700 0.249209 Sr\n0.035900 0.258700 0.749209 Sr\n0.535900 0.741300 0.750791 Sr\n0.500000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.518149 0.807183 0.265247 O\n0.018149 0.192817 0.234753 O\n0.481851 0.192817 0.734753 O\n0.981851 0.807183 0.765247 O\n0.772219 0.657048 0.539414 O\n0.272219 0.342952 0.960586 O\n0.227781 0.342952 0.460586 O\n0.727781 0.657048 0.039414 O\n0.199585 0.733891 0.037458 O\n0.699585 0.266109 0.462542 O\n0.800415 0.266109 0.962542 O\n0.300415 0.733891 0.537458 O\n",
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"nelements": 4,
"elements": [
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"Y",
"Ir",
"O"
],
"chemical_system": "Ir-O-Sr-Y",
"density": 6.476107553925083,
"density_atomic": 0.0706062789391392,
"volume": 283.26092665553847,
"volume_molar": 8.529185860638444,
"formula_full": "Sr4 Y2 Ir2 O12",
"formula_reduced": "Sr2YIrO6",
"formula_anonymous": "ABC2D6",
"energy": -152.15938088,
"energy_per_atom": -7.607969043999999,
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"updated_at": "2021-11-28T01:34:58.813000Z",
"spacegroup": 14
}
]
}