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{
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{
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"structure_string": "Ho1 Ga3\n1.0\n4.263337 0.000000 0.000000\n0.000000 4.263337 0.000000\n0.000000 0.000000 4.263337\nHo Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n",
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{
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{
"id": "mp-861973",
"created_at": "2022-09-04T14:47:14.576220Z",
"structure_string": "Pa1 Cd1 Au2\n1.0\n0.000000 3.514626 3.514626\n3.514626 0.000000 3.514626\n3.514626 3.514626 0.000000\nPa Cd Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "mp-1187330",
"created_at": "2022-09-04T14:47:18.201551Z",
"structure_string": "Tb3 Np1\n1.0\n4.942461 0.000000 0.000000\n0.000000 4.942461 0.000000\n0.000000 0.000000 4.942461\nTb Np\n3 1\ndirect\n0.000000 0.500000 0.500000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Np\n",
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{
"id": "mp-1102532",
"created_at": "2022-09-04T14:47:14.458411Z",
"structure_string": "Nb4 Ge4 Rh4\n1.0\n3.876682 0.000000 0.000000\n0.000000 6.507360 0.000000\n0.000000 0.000000 7.507878\nNb Ge Rh\n4 4 4\ndirect\n0.250000 0.971962 0.321653 Nb\n0.250000 0.471962 0.178347 Nb\n0.750000 0.028038 0.678347 Nb\n0.750000 0.528038 0.821653 Nb\n0.250000 0.739527 0.623739 Ge\n0.250000 0.239527 0.876261 Ge\n0.750000 0.260473 0.376261 Ge\n0.750000 0.760473 0.123739 Ge\n0.250000 0.355456 0.562335 Rh\n0.250000 0.855456 0.937665 Rh\n0.750000 0.644544 0.437665 Rh\n0.750000 0.144544 0.062335 Rh\n",
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"elements": [
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"density": 9.414414604525355,
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"volume": 189.40097837965988,
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"formula_full": "Nb4 Ge4 Rh4",
"formula_reduced": "NbGeRh",
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"updated_at": "2021-11-28T01:37:58.031000Z",
"spacegroup": 62
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{
"id": "mp-1001843",
"created_at": "2022-09-04T14:47:18.217203Z",
"structure_string": "Ho1 P1\n1.0\n3.453185 0.000000 0.000000\n0.000000 3.453185 0.000000\n0.000000 0.000000 3.453185\nHo P\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 P\n",
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"updated_at": "2021-11-28T01:38:01.761000Z",
"spacegroup": 221
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{
"id": "mp-1367479",
"created_at": "2022-09-04T14:47:14.570812Z",
"structure_string": "Sr2 Ca2 Ni2 P4 O16\n1.0\n5.720204 0.000000 0.000000\n-1.026862 6.851446 0.000000\n-1.948479 -3.466790 8.570227\nSr Ca Ni P O\n2 2 2 4 16\ndirect\n0.203099 0.748094 0.060186 Sr\n0.796901 0.251906 0.939814 Sr\n0.334519 0.758223 0.661064 Ca\n0.665481 0.241777 0.338936 Ca\n0.093206 0.290826 0.559544 Ni\n0.906794 0.709174 0.440456 Ni\n0.168090 0.189244 0.228008 P\n0.831910 0.810756 0.771992 P\n0.541481 0.731192 0.299578 P\n0.458519 0.268808 0.700422 P\n0.958408 0.680721 0.879138 O\n0.455827 0.282933 0.167981 O\n0.893419 0.042557 0.758577 O\n0.263065 0.407115 0.696281 O\n0.544173 0.717067 0.832019 O\n0.413241 0.144121 0.594020 O\n0.586759 0.855879 0.405980 O\n0.405049 0.128350 0.868886 O\n0.106581 0.957443 0.241423 O\n0.594951 0.871650 0.131114 O\n0.041592 0.319279 0.120862 O\n0.034594 0.198766 0.391588 O\n0.965406 0.801234 0.608412 O\n0.262100 0.590339 0.376334 O\n0.736935 0.592885 0.303719 O\n0.737900 0.409661 0.623666 O\n",
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{
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{
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"structure_string": "Ba1 Mg6 Ti1\n1.0\n3.341580 -5.787786 0.000000\n3.341580 5.787786 0.000000\n0.000000 0.000000 5.287798\nBa Mg Ti\n1 6 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.177025 0.354049 0.500000 Mg\n0.645951 0.822975 0.500000 Mg\n0.177025 0.822975 0.500000 Mg\n0.514031 0.028062 0.000000 Mg\n0.971938 0.485969 0.000000 Mg\n0.514031 0.485969 0.000000 Mg\n0.666667 0.333333 0.500000 Ti\n",
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"nsites": 136,
"nelements": 5,
"elements": [
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"H",
"N",
"O"
],
"chemical_system": "H-N-O-P-V",
"density": 2.529072238543053,
"density_atomic": 0.08855108523363063,
"volume": 1535.836626295223,
"volume_molar": 6.80075319699511,
"formula_full": "V12 P16 H32 N8 O68",
"formula_reduced": "V3P4H8N2O17",
"formula_anonymous": "A2B3C4D8E17",
"energy": -973.90541131,
"energy_per_atom": -7.161069200808823,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -903.90141131,
"band_gap": 0.0,
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"total_magnetization": 4.141992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.102000Z",
"spacegroup": 33
},
{
"id": "mp-1236334",
"created_at": "2022-09-04T14:47:14.476458Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n7.210374 -0.298297 -1.503589\n-2.657985 6.850889 -0.443792\n0.290409 -0.185670 4.943535\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.000000 0.500000 Li\n0.168297 0.683831 0.155237 Al\n0.831703 0.316169 0.844763 Al\n0.159418 0.494961 0.680118 H\n0.840582 0.505039 0.319882 H\n0.125590 0.845860 0.750649 H\n0.874410 0.154140 0.249351 H\n0.741160 0.769045 0.902933 Pb\n0.258840 0.230955 0.097067 Pb\n0.110596 0.469359 0.854148 O\n0.889404 0.530641 0.145852 O\n0.091794 0.852465 0.937359 O\n0.908206 0.147535 0.062641 O\n0.209675 0.871584 0.461552 F\n0.790325 0.128416 0.538449 F\n0.244490 0.537286 0.393128 F\n0.755510 0.462714 0.606872 F\n0.430169 0.817992 0.143667 F\n0.569831 0.182008 0.856333 F\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Al-F-H-Li-O-Pb",
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"density_atomic": 0.07852137760245168,
"volume": 241.97232117087518,
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"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "LiAl2H4Pb2(O2F3)2",
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"updated_at": "2021-11-28T01:37:57.869000Z",
"spacegroup": 2
}
]
}