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{
"id": "mp-16626",
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{
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{
"id": "mp-1209224",
"created_at": "2022-09-04T14:39:29.613630Z",
"structure_string": "Rb4 Yb4 P8 O28\n1.0\n11.255984 0.000000 0.000000\n0.000000 7.924839 0.000000\n0.000000 2.379450 8.577766\nRb Yb P O\n4 4 8 28\ndirect\n0.819558 0.818924 0.556922 Rb\n0.180442 0.181076 0.443078 Rb\n0.319558 0.181076 0.943078 Rb\n0.680442 0.818924 0.056922 Rb\n0.399914 0.762819 0.757393 Yb\n0.600086 0.237181 0.242607 Yb\n0.899914 0.237181 0.742607 Yb\n0.100086 0.762819 0.257393 Yb\n0.133311 0.566019 0.692001 P\n0.866689 0.433981 0.307999 P\n0.633311 0.433981 0.807999 P\n0.366689 0.566019 0.192001 P\n0.097997 0.866549 0.821989 P\n0.902003 0.133451 0.178011 P\n0.597997 0.133451 0.678011 P\n0.402003 0.866549 0.321989 P\n0.073594 0.387178 0.728565 O\n0.926406 0.612822 0.271435 O\n0.573594 0.612822 0.771435 O\n0.426406 0.387178 0.228565 O\n0.223756 0.918869 0.759810 O\n0.776244 0.081131 0.240190 O\n0.723756 0.081131 0.740190 O\n0.276244 0.918869 0.259810 O\n0.264504 0.551817 0.736650 O\n0.735496 0.448183 0.263350 O\n0.764504 0.448183 0.763350 O\n0.235496 0.551817 0.236650 O\n0.109050 0.669411 0.523396 O\n0.890950 0.330589 0.476604 O\n0.609050 0.330589 0.976604 O\n0.390950 0.669411 0.023396 O\n0.408386 0.851340 0.495795 O\n0.591614 0.148660 0.504205 O\n0.908386 0.148660 0.004205 O\n0.091614 0.851340 0.995795 O\n0.067634 0.671799 0.802903 O\n0.932366 0.328201 0.197097 O\n0.567634 0.328201 0.697097 O\n0.432366 0.671799 0.302903 O\n0.502993 0.012648 0.771915 O\n0.497007 0.987352 0.228085 O\n0.002993 0.987352 0.728085 O\n0.997007 0.012648 0.271915 O\n",
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"formula_full": "Rb4 Yb4 P8 O28",
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{
"id": "mp-27677",
"created_at": "2022-09-04T14:39:29.677049Z",
"structure_string": "K1 Cu4 S3\n1.0\n3.897430 0.000000 0.000000\n0.000000 3.897430 0.000000\n0.000000 0.000000 9.295117\nK Cu S\n1 4 3\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.841862 Cu\n0.500000 0.000000 0.841862 Cu\n0.000000 0.500000 0.158138 Cu\n0.500000 0.000000 0.158138 Cu\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.708456 S\n0.500000 0.500000 0.291544 S\n",
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"formula_full": "K1 Cu4 S3",
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{
"id": "mp-1103471",
"created_at": "2022-09-04T14:39:29.689592Z",
"structure_string": "La4 As4 S4\n1.0\n3.980286 0.000000 0.000000\n0.000000 4.048213 0.000000\n0.000000 0.000000 17.760787\nLa As S\n4 4 4\ndirect\n0.250000 0.780619 0.146627 La\n0.250000 0.719381 0.646627 La\n0.750000 0.219381 0.853373 La\n0.750000 0.280619 0.353373 La\n0.750000 0.799266 0.497504 As\n0.750000 0.700734 0.997504 As\n0.250000 0.200734 0.502496 As\n0.250000 0.299266 0.002496 As\n0.250000 0.780612 0.314438 S\n0.250000 0.719388 0.814438 S\n0.750000 0.219388 0.685562 S\n0.750000 0.280612 0.185562 S\n",
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{
"id": "mp-1208327",
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"structure_string": "Tb3 Al9 Ni6\n1.0\n4.529699 -7.845669 0.000000\n4.529699 7.845669 0.000000\n0.000000 0.000000 4.060542\nTb Al Ni\n3 9 6\ndirect\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.295995 0.000000 0.500000 Al\n0.704005 0.000000 0.500000 Al\n0.000000 0.295995 0.500000 Al\n0.000000 0.704005 0.500000 Al\n0.704005 0.704005 0.500000 Al\n0.295995 0.295995 0.500000 Al\n0.181683 0.363367 0.000000 Ni\n0.818317 0.636633 0.000000 Ni\n0.636633 0.818317 0.000000 Ni\n0.363367 0.181683 0.000000 Ni\n0.181683 0.818317 0.000000 Ni\n0.818317 0.181683 0.000000 Ni\n",
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{
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"structure_string": "Al4 H4 O8\n1.0\n2.888505 0.000000 0.000000\n0.000000 3.718050 0.000000\n0.000000 0.000000 12.392875\nAl H O\n4 4 8\ndirect\n0.250000 0.751133 0.568122 Al\n0.250000 0.748867 0.068122 Al\n0.750000 0.248867 0.431878 Al\n0.750000 0.251133 0.931878 Al\n0.750000 0.575923 0.225243 H\n0.750000 0.924077 0.725243 H\n0.250000 0.424077 0.774757 H\n0.250000 0.075923 0.274757 H\n0.750000 0.751220 0.960733 O\n0.750000 0.748780 0.460733 O\n0.250000 0.248780 0.039267 O\n0.250000 0.251220 0.539267 O\n0.750000 0.758921 0.168549 O\n0.750000 0.741079 0.668549 O\n0.250000 0.241079 0.831451 O\n0.250000 0.258921 0.331451 O\n",
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{
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"structure_string": "Al36 Co12 Cu3\n1.0\n4.016126 7.618923 0.000000\n-4.016126 7.618923 0.000000\n0.000000 3.866277 11.757396\nAl Co Cu\n36 12 3\ndirect\n0.964623 0.393312 0.163200 Al\n0.393312 0.964623 0.163200 Al\n0.972820 0.397897 0.385667 Al\n0.397897 0.972820 0.385667 Al\n0.150108 0.591905 0.389171 Al\n0.591905 0.150108 0.389171 Al\n0.260196 0.722260 0.173260 Al\n0.722260 0.260196 0.173260 Al\n0.163013 0.576264 0.020990 Al\n0.576264 0.163013 0.020990 Al\n0.252602 0.747398 0.500000 Al\n0.747398 0.252602 0.500000 Al\n0.035377 0.606688 0.836800 Al\n0.606688 0.035377 0.836800 Al\n0.027180 0.602103 0.614333 Al\n0.520479 0.520479 0.331654 Al\n0.238627 0.238627 0.538306 Al\n0.056561 0.056561 0.324627 Al\n0.235615 0.235615 0.966780 Al\n0.479521 0.479521 0.668346 Al\n0.761373 0.761373 0.461694 Al\n0.943439 0.943439 0.675373 Al\n0.764385 0.764385 0.033220 Al\n0.075313 0.075313 0.912388 Al\n0.299590 0.299590 0.730687 Al\n0.924687 0.924687 0.087612 Al\n0.700410 0.700410 0.269313 Al\n0.668099 0.668099 0.780507 Al\n0.331901 0.331901 0.219493 Al\n0.423736 0.836987 0.979010 Al\n0.836987 0.423736 0.979010 Al\n0.277740 0.739804 0.826740 Al\n0.739804 0.277740 0.826740 Al\n0.408095 0.849892 0.610829 Al\n0.849892 0.408095 0.610829 Al\n0.602103 0.027180 0.614333 Al\n0.038812 0.597049 0.219350 Co\n0.597049 0.038812 0.219350 Co\n0.961188 0.402951 0.780650 Co\n0.402951 0.961188 0.780650 Co\n0.913219 0.913219 0.890013 Co\n0.907670 0.907670 0.496113 Co\n0.600828 0.600828 0.482706 Co\n0.396607 0.396607 0.869365 Co\n0.086781 0.086781 0.109987 Co\n0.092330 0.092330 0.503887 Co\n0.399172 0.399172 0.517294 Co\n0.603393 0.603393 0.130635 Co\n0.910173 0.910173 0.287263 Cu\n0.089827 0.089827 0.712737 Cu\n0.500000 0.500000 0.000000 Cu\n",
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{
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"structure_string": "Hf4 Pt16\n1.0\n4.016696 0.000000 0.000000\n0.000000 4.016696 0.000000\n0.000000 0.000000 20.177991\nHf Pt\n4 16\ndirect\n0.000000 0.000000 0.196580 Hf\n0.000000 0.000000 0.399447 Hf\n0.000000 0.000000 0.600553 Hf\n0.000000 0.000000 0.803420 Hf\n0.500000 0.500000 0.000000 Pt\n0.500000 0.500000 0.200373 Pt\n0.500000 0.500000 0.400216 Pt\n0.500000 0.500000 0.599784 Pt\n0.500000 0.500000 0.799627 Pt\n0.500000 0.000000 0.101438 Pt\n0.500000 0.000000 0.300376 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.000000 0.699624 Pt\n0.500000 0.000000 0.898562 Pt\n0.000000 0.500000 0.101438 Pt\n0.000000 0.500000 0.300376 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.500000 0.699624 Pt\n0.000000 0.500000 0.898562 Pt\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Li3 Cu3 P2 O8\n1.0\n5.120946 0.000000 0.000000\n0.061059 5.457863 0.000000\n0.080235 0.200895 6.231095\nLi Cu P O\n3 3 2 8\ndirect\n0.500382 0.156554 0.002341 Li\n0.995835 0.332025 0.249658 Li\n0.499636 0.675121 0.253435 Li\n0.011026 0.764241 0.515286 Cu\n0.544954 0.652516 0.722542 Cu\n0.986663 0.349789 0.729866 Cu\n0.002786 0.841441 0.013167 P\n0.496050 0.179462 0.490635 P\n0.106195 0.108253 0.014182 O\n0.699512 0.835838 0.008153 O\n0.105469 0.689445 0.213992 O\n0.606698 0.323034 0.289837 O\n0.193546 0.186899 0.489694 O\n0.595595 0.909090 0.483416 O\n0.589643 0.289374 0.708411 O\n0.123417 0.706917 0.815386 O\n",
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"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.82730696590157,
"density_atomic": 0.09187191811246025,
"volume": 174.15550179777927,
"volume_molar": 6.554930912216624,
"formula_full": "Li3 Cu3 P2 O8",
"formula_reduced": "Li3Cu3(PO4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -101.6593089,
"energy_per_atom": -6.35370680625,
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"energy_uncorrected": -96.1633089,
"band_gap": 1.0093999999999994,
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"total_magnetization": 8.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.992000Z",
"spacegroup": 1
},
{
"id": "mp-9582",
"created_at": "2022-09-04T14:39:29.833226Z",
"structure_string": "Yb1 Zn2 P2\n1.0\n2.016819 -3.493233 0.000000\n2.016819 3.493233 0.000000\n0.000000 0.000000 6.763797\nYb Zn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.363606 Zn\n0.333333 0.666667 0.636394 Zn\n0.666667 0.333333 0.740989 P\n0.333333 0.666667 0.259011 P\n",
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"Zn",
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],
"chemical_system": "P-Yb-Zn",
"density": 6.373592867983431,
"density_atomic": 0.05246322279593644,
"volume": 95.30485802308121,
"volume_molar": 11.478785402536207,
"formula_full": "Yb1 Zn2 P2",
"formula_reduced": "Yb(ZnP)2",
"formula_anonymous": "AB2C2",
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"energy_uncorrected": -18.61189961,
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"updated_at": "2021-11-28T01:34:38.774000Z",
"spacegroup": 164
},
{
"id": "mp-754646",
"created_at": "2022-09-04T14:39:32.024149Z",
"structure_string": "Dy4 Ge4 O14\n1.0\n0.000000 5.011848 5.011848\n5.011848 0.000000 5.011848\n5.011848 5.011848 0.000000\nDy Ge O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Dy\n0.125000 0.625000 0.625000 Dy\n0.625000 0.125000 0.625000 Dy\n0.625000 0.625000 0.125000 Dy\n0.125000 0.625000 0.125000 Ge\n0.125000 0.125000 0.625000 Ge\n0.625000 0.125000 0.125000 Ge\n0.125000 0.125000 0.125000 Ge\n0.750000 0.750000 0.750000 O\n0.202959 0.797041 0.797041 O\n0.202959 0.797041 0.202959 O\n0.797041 0.797041 0.202959 O\n0.797041 0.202959 0.797041 O\n0.202959 0.202959 0.797041 O\n0.452959 0.047041 0.047041 O\n0.797041 0.202959 0.202959 O\n0.047041 0.452959 0.047041 O\n0.047041 0.047041 0.452959 O\n0.452959 0.452959 0.047041 O\n0.452959 0.047041 0.452959 O\n0.047041 0.452959 0.452959 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Ge",
"O"
],
"chemical_system": "Dy-Ge-O",
"density": 7.68040576029626,
"density_atomic": 0.08737737865499999,
"volume": 251.7814145794484,
"volume_molar": 6.892105087951611,
"formula_full": "Dy4 Ge4 O14",
"formula_reduced": "Dy2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy": -173.26915668,
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"total_magnetization": 0.0007241,
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"updated_at": "2021-11-28T01:34:27.030000Z",
"spacegroup": 227
}
]
}