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{
"id": "mp-28450",
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"structure_string": "Li8 P4 O14\n1.0\n-5.260542 0.000000 0.000000\n2.599490 6.730959 0.000000\n-0.002996 -2.035903 -8.419349\nLi P O\n8 4 14\ndirect\n0.255537 0.144977 0.012029 Li\n0.744463 0.855023 0.987971 Li\n0.604323 0.588727 0.248347 Li\n0.395677 0.411273 0.751653 Li\n0.972231 0.327738 0.208724 Li\n0.027769 0.672262 0.791276 Li\n0.943048 0.241886 0.549204 Li\n0.056952 0.758114 0.450796 Li\n0.426010 0.213298 0.368044 P\n0.573990 0.786702 0.631956 P\n0.215728 0.779241 0.154498 P\n0.784272 0.220759 0.845502 P\n0.480088 0.741759 0.125660 O\n0.993870 0.605720 0.209316 O\n0.006130 0.394280 0.790684 O\n0.117089 0.848591 0.018024 O\n0.267439 0.743350 0.623545 O\n0.732561 0.256650 0.376455 O\n0.685156 0.732189 0.473810 O\n0.314844 0.267811 0.526190 O\n0.661778 0.702403 0.763496 O\n0.338222 0.297597 0.236504 O\n0.266931 0.962384 0.316106 O\n0.733069 0.037616 0.683894 O\n0.882911 0.151409 0.981976 O\n0.519912 0.258241 0.874340 O\n",
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"formula_full": "Li8 P4 O14",
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{
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"created_at": "2022-09-04T14:40:34.913801Z",
"structure_string": "Mg1 B2 H8\n1.0\n2.138512 -3.704011 0.000000\n2.138512 3.704011 0.000000\n0.000000 0.000000 5.365883\nMg B H\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.795633 B\n0.333333 0.666667 0.204367 B\n0.361254 0.180627 0.708765 H\n0.819373 0.638746 0.708765 H\n0.819373 0.180627 0.708765 H\n0.638746 0.819373 0.291235 H\n0.180627 0.361254 0.291235 H\n0.180627 0.819373 0.291235 H\n0.666667 0.333333 0.022965 H\n0.333333 0.666667 0.977035 H\n",
"nsites": 11,
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"elements": [
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"B",
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],
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"density": 1.0546575205650923,
"density_atomic": 0.1294009698201369,
"volume": 85.00709086871326,
"volume_molar": 4.653860607359109,
"formula_full": "Mg1 B2 H8",
"formula_reduced": "Mg(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -45.4705947,
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"total_magnetization": 2.95e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.585000Z",
"spacegroup": 164
},
{
"id": "mp-756630",
"created_at": "2022-09-04T14:40:13.544061Z",
"structure_string": "Dy4 Al4 O12\n1.0\n5.219458 0.000000 0.000000\n0.000000 5.375738 0.000000\n0.000000 0.000000 7.448725\nDy Al O\n4 4 12\ndirect\n0.013369 0.946119 0.750000 Dy\n0.486631 0.446119 0.750000 Dy\n0.513369 0.553881 0.250000 Dy\n0.986631 0.053881 0.250000 Dy\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.087556 0.477028 0.250000 O\n0.206794 0.206704 0.546245 O\n0.206794 0.206704 0.953755 O\n0.293206 0.706704 0.546245 O\n0.293206 0.706704 0.953755 O\n0.412444 0.977028 0.250000 O\n0.587556 0.022972 0.750000 O\n0.706794 0.293296 0.046245 O\n0.706794 0.293296 0.453755 O\n0.793206 0.793296 0.046245 O\n0.793206 0.793296 0.453755 O\n0.912444 0.522972 0.750000 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Al-Dy-O",
"density": 7.547275593221389,
"density_atomic": 0.09569396585271153,
"volume": 208.99959388017453,
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"formula_full": "Dy4 Al4 O12",
"formula_reduced": "DyAlO3",
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"energy": -167.7504576,
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"energy_uncorrected": -159.5064576,
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"updated_at": "2021-11-28T01:34:47.918000Z",
"spacegroup": 62
},
{
"id": "mp-1210191",
"created_at": "2022-09-04T14:42:24.351051Z",
"structure_string": "Na1 Al1 S2 O8\n1.0\n3.967711 2.533089 -0.180862\n3.967711 -2.533089 -0.180862\n0.051345 0.000000 -7.308586\nNa Al S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Al\n0.362676 0.362676 0.788704 S\n0.637324 0.637324 0.211296 S\n0.298840 0.298840 0.606816 O\n0.701160 0.701160 0.393184 O\n0.711239 0.230781 0.812082 O\n0.288761 0.769219 0.187918 O\n0.769219 0.288761 0.187918 O\n0.230781 0.711239 0.812082 O\n0.230231 0.230231 0.939657 O\n0.769769 0.769769 0.060343 O\n",
"nsites": 12,
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"elements": [
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"S",
"O"
],
"chemical_system": "Al-Na-O-S",
"density": 2.7373030686637625,
"density_atomic": 0.08170836266406928,
"volume": 146.8637922575448,
"volume_molar": 7.370286912686107,
"formula_full": "Na1 Al1 S2 O8",
"formula_reduced": "NaAl(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -80.61387943999999,
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"updated_at": "2021-11-28T01:35:45.491000Z",
"spacegroup": 12
},
{
"id": "mp-600057",
"created_at": "2022-09-04T14:40:04.677731Z",
"structure_string": "Si24 O48\n1.0\n-5.162771 6.333532 10.943940\n5.162771 -6.333532 10.943940\n5.162771 6.333532 -10.943940\nSi O\n24 48\ndirect\n0.482605 0.332789 0.592894 Si\n0.517395 0.110289 0.850184 Si\n0.760104 0.667211 0.649816 Si\n0.239896 0.889711 0.907106 Si\n0.517395 0.667211 0.407106 Si\n0.482605 0.889711 0.149816 Si\n0.239896 0.332789 0.350184 Si\n0.760104 0.110289 0.092894 Si\n0.215489 0.656879 0.558611 Si\n0.784511 0.343121 0.441389 Si\n0.401732 0.343121 0.058611 Si\n0.598268 0.656879 0.941389 Si\n0.668191 0.792995 0.875196 Si\n0.331809 0.207005 0.124804 Si\n0.582201 0.207005 0.375196 Si\n0.417799 0.792995 0.624804 Si\n0.307845 0.433065 0.874780 Si\n0.692155 0.566935 0.125220 Si\n0.941715 0.566935 0.374780 Si\n0.058285 0.433065 0.625220 Si\n0.000000 0.718362 0.718362 Si\n0.500000 0.281638 0.781638 Si\n0.000000 0.281638 0.281638 Si\n0.500000 0.718362 0.218362 Si\n0.503508 0.245471 0.641488 O\n0.496492 0.137980 0.741963 O\n0.896016 0.754529 0.758037 O\n0.103984 0.862020 0.858512 O\n0.496492 0.754529 0.358512 O\n0.503508 0.862020 0.258037 O\n0.103984 0.245471 0.241963 O\n0.896016 0.137980 0.141488 O\n0.511281 0.504381 0.752278 O\n0.488719 0.240997 0.993100 O\n0.747897 0.495619 0.506900 O\n0.252103 0.759003 0.747722 O\n0.488719 0.495619 0.247722 O\n0.511281 0.759003 0.006900 O\n0.252103 0.504381 0.493100 O\n0.747897 0.240997 0.252278 O\n0.573239 0.297656 0.534415 O\n0.426761 0.961176 0.724417 O\n0.736759 0.702344 0.775583 O\n0.263241 0.038824 0.965585 O\n0.426761 0.702344 0.465585 O\n0.573239 0.038824 0.275583 O\n0.263241 0.297656 0.224417 O\n0.736759 0.961176 0.034415 O\n0.341143 0.281819 0.440677 O\n0.658857 0.099534 0.940677 O\n0.658857 0.718181 0.559323 O\n0.341143 0.900466 0.059323 O\n0.069354 0.632035 0.437319 O\n0.930646 0.367965 0.562681 O\n0.305284 0.367965 0.937319 O\n0.694716 0.632035 0.062681 O\n0.286211 0.730875 0.555335 O\n0.713789 0.269125 0.444665 O\n0.324460 0.269125 0.055335 O\n0.675540 0.730875 0.944665 O\n0.525274 0.775274 0.750000 O\n0.474726 0.224726 0.250000 O\n0.377620 0.601153 0.033504 O\n0.622380 0.655884 0.223533 O\n0.932351 0.398847 0.276467 O\n0.067649 0.344116 0.466496 O\n0.622380 0.398847 0.966496 O\n0.377620 0.344116 0.776467 O\n0.067649 0.601153 0.723533 O\n0.932351 0.655884 0.533504 O\n0.168689 0.418689 0.750000 O\n0.831311 0.581311 0.250000 O\n",
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"density": 1.6728570051511673,
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"volume": 1431.4049863019604,
"volume_molar": 11.97239210010594,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
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"updated_at": "2021-11-28T01:34:49.579000Z",
"spacegroup": 74
},
{
"id": "mp-646895",
"created_at": "2022-09-04T14:48:21.687857Z",
"structure_string": "Si32 O64\n1.0\n17.220301 2.558088 0.000000\n-17.220301 2.558088 0.000000\n0.000000 0.317276 21.571730\nSi O\n32 64\ndirect\n0.831952 0.073053 0.855448 Si\n0.237304 0.684113 0.566787 Si\n0.376816 0.714850 0.678573 Si\n0.989896 0.924024 0.320675 Si\n0.060040 0.835613 0.504261 Si\n0.315887 0.762696 0.933213 Si\n0.164387 0.939959 0.995739 Si\n0.457556 0.436744 0.396871 Si\n0.542444 0.563256 0.603129 Si\n0.168048 0.926947 0.144552 Si\n0.762696 0.315887 0.433213 Si\n0.505738 0.380838 0.521825 Si\n0.380838 0.505738 0.021825 Si\n0.285150 0.623184 0.821427 Si\n0.165681 0.766496 0.990043 Si\n0.623184 0.285150 0.321427 Si\n0.233504 0.834319 0.509957 Si\n0.010104 0.075976 0.679325 Si\n0.714850 0.376816 0.178573 Si\n0.494262 0.619162 0.478175 Si\n0.563256 0.542444 0.103129 Si\n0.939959 0.164387 0.495739 Si\n0.436744 0.457556 0.896871 Si\n0.684113 0.237304 0.066787 Si\n0.834319 0.233504 0.009957 Si\n0.924024 0.989896 0.820675 Si\n0.835613 0.060041 0.004261 Si\n0.926947 0.168048 0.644552 Si\n0.619162 0.494262 0.978175 Si\n0.075976 0.010104 0.179325 Si\n0.766496 0.165681 0.490043 Si\n0.073053 0.831952 0.355448 Si\n0.872784 0.102704 0.929532 O\n0.362699 0.316221 0.155675 O\n0.781604 0.240228 0.431824 O\n0.248174 0.443632 0.478392 O\n0.850831 0.161188 0.466014 O\n0.714890 0.299826 0.136279 O\n0.232745 0.071490 0.531614 O\n0.982596 0.017404 0.750000 O\n0.124677 0.533873 0.982301 O\n0.875323 0.466127 0.017699 O\n0.478722 0.209656 0.159484 O\n0.090355 0.931249 0.321175 O\n0.853262 0.830397 0.132894 O\n0.209656 0.478722 0.659484 O\n0.838812 0.149169 0.033986 O\n0.683779 0.637301 0.344325 O\n0.443632 0.248174 0.978392 O\n0.556368 0.751826 0.021608 O\n0.909645 0.068751 0.678825 O\n0.102704 0.872784 0.429532 O\n0.466127 0.875323 0.517699 O\n0.218396 0.759772 0.568176 O\n0.790344 0.521278 0.340516 O\n0.533121 0.465766 0.579572 O\n0.169603 0.146738 0.367106 O\n0.127216 0.897296 0.070468 O\n0.751826 0.556368 0.521608 O\n0.682070 0.317930 0.250000 O\n0.316221 0.362699 0.655675 O\n0.161188 0.850831 0.966014 O\n0.931249 0.090355 0.821175 O\n0.995479 0.689851 0.170452 O\n0.380242 0.959371 0.044944 O\n0.317930 0.682070 0.750000 O\n0.465766 0.533121 0.079572 O\n0.146738 0.169603 0.867106 O\n0.040629 0.619758 0.455056 O\n0.501820 0.422368 0.455940 O\n0.521278 0.790344 0.840516 O\n0.466879 0.534234 0.420428 O\n0.422368 0.501820 0.955940 O\n0.700174 0.285110 0.363721 O\n0.959371 0.380242 0.544944 O\n0.689851 0.995479 0.670452 O\n0.534234 0.466879 0.920428 O\n0.004521 0.310149 0.829548 O\n0.310149 0.004521 0.329548 O\n0.299826 0.714890 0.636279 O\n0.928510 0.767255 0.968386 O\n0.830397 0.853262 0.632894 O\n0.897296 0.127216 0.570468 O\n0.240228 0.781604 0.931824 O\n0.149169 0.838812 0.533986 O\n0.577632 0.498180 0.044060 O\n0.017404 0.982596 0.250000 O\n0.498180 0.577632 0.544060 O\n0.637301 0.683779 0.844325 O\n0.285110 0.700174 0.863721 O\n0.759772 0.218396 0.068176 O\n0.619758 0.040629 0.955056 O\n0.071490 0.232745 0.031614 O\n0.767255 0.928510 0.468386 O\n0.533873 0.124677 0.482301 O\n0.068751 0.909645 0.178825 O\n",
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"formula_full": "Si32 O64",
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{
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{
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{
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{
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}