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{
"id": "mp-1021965",
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"structure_string": "Mg12 V2 Ni2\n1.0\n4.795372 0.000000 0.000000\n0.000000 6.103506 0.000000\n0.000000 0.000000 10.434299\nMg V Ni\n12 2 2\ndirect\n0.000000 0.258661 0.090259 Mg\n0.000000 0.741339 0.090259 Mg\n0.000000 0.500000 0.836373 Mg\n0.500000 0.236361 0.913019 Mg\n0.500000 0.763639 0.913019 Mg\n0.500000 0.500000 0.664851 Mg\n0.000000 0.758661 0.590259 Mg\n0.000000 0.241339 0.590259 Mg\n0.000000 0.000000 0.336373 Mg\n0.500000 0.736361 0.413019 Mg\n0.500000 0.263639 0.413019 Mg\n0.500000 0.000000 0.164851 Mg\n0.500000 0.500000 0.173059 V\n0.500000 0.000000 0.673059 V\n0.000000 0.500000 0.319160 Ni\n0.000000 0.000000 0.819160 Ni\n",
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{
"id": "mp-675326",
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"structure_string": "Nb4 Ir1 Se10\n1.0\n-6.080167 0.000000 0.000000\n-0.148688 -7.626920 0.000000\n2.967434 3.511360 7.881029\nNb Ir Se\n4 1 10\ndirect\n0.238131 0.408815 0.909187 Nb\n0.327463 0.804825 0.295508 Nb\n0.672537 0.195175 0.704492 Nb\n0.761869 0.591185 0.090813 Nb\n0.000000 0.000000 0.500000 Ir\n0.907554 0.347147 0.596087 Se\n0.713065 0.845601 0.579678 Se\n0.067691 0.744809 0.997685 Se\n0.932309 0.255191 0.002315 Se\n0.286935 0.154399 0.420322 Se\n0.092446 0.652853 0.403913 Se\n0.494749 0.545430 0.793494 Se\n0.322800 0.062397 0.779544 Se\n0.677200 0.937603 0.220456 Se\n0.505251 0.454570 0.206506 Se\n",
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"formula_full": "Nb4 Ir1 Se10",
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"spacegroup": 2
},
{
"id": "mp-1205835",
"created_at": "2022-09-04T14:43:05.553551Z",
"structure_string": "Tb3 Mg3 Ga3\n1.0\n3.675681 -6.366466 0.000000\n3.675681 6.366466 0.000000\n0.000000 0.000000 4.416182\nTb Mg Ga\n3 3 3\ndirect\n0.581488 0.000000 0.000000 Tb\n0.000000 0.581488 0.000000 Tb\n0.418512 0.418512 0.000000 Tb\n0.245842 0.000000 0.500000 Mg\n0.000000 0.245842 0.500000 Mg\n0.754158 0.754158 0.500000 Mg\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 9,
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],
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"volume": 206.6870165367851,
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"formula_full": "Tb3 Mg3 Ga3",
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"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "mp-2090",
"created_at": "2022-09-04T14:43:05.564496Z",
"structure_string": "Fe1 Co1\n1.0\n2.843446 0.000000 0.000000\n0.000000 2.843446 0.000000\n0.000000 0.000000 2.843446\nFe Co\n1 1\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n",
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},
{
"id": "mp-1223838",
"created_at": "2022-09-04T14:43:05.631533Z",
"structure_string": "Ho1 Ti1 Fe11 N1\n1.0\n0.000000 0.000000 4.792872\n-4.293057 4.264942 2.396436\n-4.293057 -4.264942 -2.396436\nHo Ti Fe N\n1 1 11 1\ndirect\n0.006180 0.993820 0.006180 Ho\n0.635059 0.364941 0.635059 Ti\n0.500034 0.997597 0.498915 Fe\n0.001284 0.997597 0.498915 Fe\n0.500034 0.501085 0.002403 Fe\n0.001284 0.501085 0.002403 Fe\n0.725668 0.774332 0.225668 Fe\n0.277467 0.222533 0.777467 Fe\n0.497616 0.780112 0.775344 Fe\n0.497616 0.224656 0.219888 Fe\n0.356833 0.643167 0.356833 Fe\n0.999903 0.358849 0.358654 Fe\n0.999903 0.641346 0.641151 Fe\n0.501119 0.998881 0.001119 N\n",
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"elements": [
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"Fe",
"N"
],
"chemical_system": "Fe-Ho-N-Ti",
"density": 7.957755909997028,
"density_atomic": 0.07976684687660092,
"volume": 175.51151321874312,
"volume_molar": 7.549678840027655,
"formula_full": "Ho1 Ti1 Fe11 N1",
"formula_reduced": "HoTiFe11N",
"formula_anonymous": "ABCD11",
"energy": -116.89944462,
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"spacegroup": 44
},
{
"id": "mp-568348",
"created_at": "2022-09-04T14:43:05.516216Z",
"structure_string": "P84\n1.0\n9.260506 0.000000 0.000000\n0.000000 9.290484 0.000000\n0.000000 5.950707 23.366553\nP\n84\ndirect\n0.392435 0.044641 0.419902 P\n0.406288 0.251112 0.449492 P\n0.798587 0.297630 0.821487 P\n0.163196 0.998024 0.053026 P\n0.642474 0.482829 0.036716 P\n0.140312 0.791830 0.418910 P\n0.785103 0.075630 0.117705 P\n0.322549 0.788404 0.831157 P\n0.385897 0.855602 0.173614 P\n0.099939 0.140652 0.174799 P\n0.635538 0.687959 0.068136 P\n0.964657 0.827710 0.618809 P\n0.948287 0.045317 0.321522 P\n0.798587 0.702370 0.678513 P\n0.450749 0.562094 0.332123 P\n0.317364 0.052371 0.203643 P\n0.140312 0.208170 0.081090 P\n0.900061 0.859348 0.825201 P\n0.642474 0.517171 0.463284 P\n0.357526 0.482829 0.536716 P\n0.035343 0.172290 0.381191 P\n0.866829 0.539498 0.429935 P\n0.964657 0.172290 0.881191 P\n0.513296 0.313194 0.104244 P\n0.051713 0.045317 0.821522 P\n0.719600 0.422451 0.882584 P\n0.051713 0.954683 0.678478 P\n0.549251 0.562094 0.832123 P\n0.607565 0.955359 0.580098 P\n0.614103 0.855602 0.673614 P\n0.406288 0.748888 0.050508 P\n0.133171 0.539498 0.929935 P\n0.549251 0.437906 0.667877 P\n0.280400 0.422451 0.382584 P\n0.035343 0.827710 0.118809 P\n0.644763 0.584786 0.162581 P\n0.355237 0.415214 0.837419 P\n0.866829 0.460502 0.070065 P\n0.133171 0.460502 0.570065 P\n0.820704 0.590591 0.336043 P\n0.607565 0.044641 0.919902 P\n0.163196 0.001976 0.446974 P\n0.682636 0.947629 0.796357 P\n0.179296 0.590591 0.836043 P\n0.836804 0.998024 0.553026 P\n0.355237 0.584786 0.662581 P\n0.635538 0.312041 0.431864 P\n0.593712 0.251112 0.949492 P\n0.322549 0.211596 0.668843 P\n0.593712 0.748888 0.550508 P\n0.785103 0.924370 0.382295 P\n0.214897 0.924370 0.882295 P\n0.201413 0.297630 0.321487 P\n0.677451 0.211596 0.168843 P\n0.357526 0.517171 0.963284 P\n0.317364 0.947629 0.296357 P\n0.513296 0.686806 0.395756 P\n0.214897 0.075630 0.617705 P\n0.644763 0.415214 0.337419 P\n0.719600 0.577549 0.617416 P\n0.900061 0.140652 0.674799 P\n0.280400 0.577549 0.117416 P\n0.450749 0.437906 0.167877 P\n0.085117 0.755384 0.948705 P\n0.364462 0.687959 0.568136 P\n0.682636 0.052371 0.703643 P\n0.677451 0.788404 0.331157 P\n0.385897 0.144398 0.326386 P\n0.914883 0.755384 0.448705 P\n0.364462 0.312041 0.931864 P\n0.099939 0.859348 0.325201 P\n0.820704 0.409409 0.163957 P\n0.859688 0.208170 0.581090 P\n0.486704 0.313194 0.604244 P\n0.486704 0.686806 0.895756 P\n0.914883 0.244616 0.051295 P\n0.859688 0.791830 0.918910 P\n0.179296 0.409409 0.663957 P\n0.836804 0.001976 0.946974 P\n0.085117 0.244616 0.551295 P\n0.614103 0.144398 0.826386 P\n0.948287 0.954683 0.178478 P\n0.201413 0.702370 0.178513 P\n0.392435 0.955359 0.080098 P\n",
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{
"id": "mp-772571",
"created_at": "2022-09-04T14:43:05.529939Z",
"structure_string": "Li8 Cr2 O10\n1.0\n5.115888 0.000000 0.000000\n-2.127454 7.260450 0.000000\n-1.059038 -1.474168 4.653076\nLi Cr O\n8 2 10\ndirect\n0.188845 0.706407 0.587072 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.391563 0.903538 0.208082 Li\n0.382646 0.389797 0.682481 Li\n0.617354 0.610203 0.317519 Li\n0.608437 0.096462 0.791918 Li\n0.811155 0.293593 0.412928 Li\n0.250115 0.218317 0.092154 Cr\n0.749885 0.781683 0.907846 Cr\n0.197327 0.977653 0.875427 O\n0.014013 0.245530 0.784682 O\n0.181127 0.413226 0.318316 O\n0.431226 0.659923 0.945761 O\n0.611209 0.841933 0.586888 O\n0.388791 0.158067 0.413112 O\n0.568774 0.340077 0.054239 O\n0.818873 0.586774 0.681684 O\n0.985987 0.754470 0.215318 O\n0.802673 0.022347 0.124573 O\n",
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"formula_full": "Li8 Cr2 O10",
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{
"id": "mp-865024",
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"structure_string": "Mn4 P8 H8 O28\n1.0\n-7.214408 -0.000050 -0.038430\n0.000056 7.932252 -0.000105\n1.805773 0.000137 -9.382768\nMn P H O\n4 8 8 28\ndirect\n0.500333 0.500369 0.000254 Mn\n0.000498 0.999644 0.500078 Mn\n0.999985 0.999914 0.999976 Mn\n0.499918 0.500040 0.499865 Mn\n0.667918 0.122251 0.186669 P\n0.167910 0.622215 0.186635 P\n0.332122 0.122222 0.313311 P\n0.832074 0.622141 0.313297 P\n0.667977 0.877783 0.686721 P\n0.167885 0.377766 0.686641 P\n0.332088 0.877833 0.813311 P\n0.832064 0.377779 0.813334 P\n0.703738 0.796397 0.144082 H\n0.203711 0.296308 0.144089 H\n0.296261 0.796309 0.355912 H\n0.796285 0.296263 0.355900 H\n0.703750 0.203687 0.644105 H\n0.203772 0.703614 0.644091 H\n0.296229 0.203726 0.855888 H\n0.796205 0.703636 0.855966 H\n0.499988 0.030093 0.249987 O\n0.000014 0.530087 0.249994 O\n0.499981 0.969903 0.749976 O\n0.999970 0.469903 0.749989 O\n0.594646 0.274734 0.102242 O\n0.094679 0.774754 0.102289 O\n0.405284 0.274752 0.397689 O\n0.905263 0.774617 0.397744 O\n0.594712 0.725321 0.602257 O\n0.094639 0.225296 0.602202 O\n0.405238 0.725275 0.897666 O\n0.905300 0.225287 0.897741 O\n0.754783 0.981810 0.111954 O\n0.254787 0.481829 0.111906 O\n0.245244 0.981802 0.388054 O\n0.745114 0.481702 0.387902 O\n0.754875 0.018207 0.612025 O\n0.254749 0.518214 0.611912 O\n0.245160 0.018238 0.887994 O\n0.745205 0.518220 0.888052 O\n0.183097 0.174209 0.174602 O\n0.683113 0.674239 0.174564 O\n0.816819 0.174119 0.325468 O\n0.316851 0.674193 0.325415 O\n0.183116 0.825771 0.674566 O\n0.683121 0.325810 0.674582 O\n0.816726 0.825875 0.825673 O\n0.316794 0.325848 0.825428 O\n",
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{
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"structure_string": "Mg1 O1\n1.0\n1.469010 -2.544401 0.000000\n1.469010 2.544401 0.000000\n0.000000 0.000000 2.679680\nMg O\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.500000 O\n",
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{
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"structure_string": "Zn16 I32\n1.0\n-6.693251 6.693251 11.694128\n6.693251 -6.693251 11.694128\n6.693251 6.693251 -11.694128\nZn I\n16 32\ndirect\n0.157213 0.938262 0.969697 Zn\n0.312483 0.531434 0.969697 Zn\n0.561738 0.342787 0.030303 Zn\n0.092787 0.562483 0.281049 Zn\n0.281434 0.811738 0.718951 Zn\n0.688262 0.218566 0.281049 Zn\n0.937517 0.407213 0.718951 Zn\n0.968566 0.187517 0.030303 Zn\n0.592787 0.311738 0.530303 Zn\n0.437517 0.718566 0.530303 Zn\n0.188262 0.907213 0.469697 Zn\n0.657213 0.687517 0.218951 Zn\n0.468566 0.438262 0.781049 Zn\n0.061738 0.031434 0.218951 Zn\n0.812483 0.842787 0.781049 Zn\n0.781434 0.062483 0.469697 Zn\n0.479218 0.777089 0.758902 I\n0.527089 0.268187 0.797871 I\n0.470316 0.729218 0.202129 I\n0.770782 0.029684 0.797871 I\n0.231813 0.972911 0.202129 I\n0.779684 0.481813 0.758902 I\n0.722911 0.020782 0.241098 I\n0.018187 0.720316 0.241098 I\n0.270782 0.472911 0.741098 I\n0.222911 0.981813 0.702129 I\n0.279684 0.520782 0.297871 I\n0.979218 0.220316 0.702129 I\n0.518187 0.277089 0.297871 I\n0.970316 0.768187 0.741098 I\n0.027089 0.229218 0.258902 I\n0.731813 0.529684 0.258902 I\n0.625000 0.670447 0.545447 I\n0.420447 0.375000 0.545447 I\n0.829553 0.875000 0.454553 I\n0.125000 0.079553 0.454553 I\n0.125000 0.579553 0.954553 I\n0.329553 0.875000 0.954553 I\n0.920447 0.375000 0.045447 I\n0.625000 0.170447 0.045447 I\n0.882264 0.382264 0.500000 I\n0.132264 0.132264 0.000000 I\n0.367736 0.367736 0.000000 I\n0.117736 0.617736 0.500000 I\n0.867736 0.867736 0.000000 I\n0.617736 0.117736 0.500000 I\n0.382264 0.882264 0.500000 I\n0.632264 0.632264 0.000000 I\n",
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],
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"formula_full": "Zn16 I32",
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"updated_at": "2021-11-28T01:35:55.029000Z",
"spacegroup": 142
},
{
"id": "mp-1186276",
"created_at": "2022-09-04T14:43:05.547750Z",
"structure_string": "Nd6 Ho2\n1.0\n3.658653 -6.336972 0.000000\n3.658653 6.336972 0.000000\n0.000000 0.000000 5.977780\nNd Ho\n6 2\ndirect\n0.167236 0.334473 0.250000 Nd\n0.665527 0.832764 0.250000 Nd\n0.167236 0.832764 0.250000 Nd\n0.832764 0.665527 0.750000 Nd\n0.334473 0.167236 0.750000 Nd\n0.832764 0.167236 0.750000 Nd\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n",
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"elements": [
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],
"chemical_system": "Ho-Nd",
"density": 7.160736231290554,
"density_atomic": 0.028861377418357093,
"volume": 277.1870477294563,
"volume_molar": 20.865742728445305,
"formula_full": "Nd6 Ho2",
"formula_reduced": "Nd3Ho",
"formula_anonymous": "AB3",
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"energy_per_atom": -4.69354680875,
"energy_above_hull": null,
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"energy_uncorrected": -37.54837447,
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"updated_at": "2021-11-28T01:35:58.495000Z",
"spacegroup": 194
},
{
"id": "mp-1228840",
"created_at": "2022-09-04T14:43:05.547731Z",
"structure_string": "Al1 V1 Ni2\n1.0\n2.648148 0.000000 0.000000\n0.000000 2.648148 0.000000\n0.000000 0.000000 6.856061\nAl V Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.239103 Ni\n0.500000 0.500000 0.760897 Ni\n",
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"elements": [
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],
"chemical_system": "Al-Ni-V",
"density": 6.745498327559544,
"density_atomic": 0.08319568687400754,
"volume": 48.07941553577945,
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"formula_full": "Al1 V1 Ni2",
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"updated_at": "2021-11-28T01:36:05.056000Z",
"spacegroup": 123
}
]
}