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{
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{
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{
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"structure_string": "Ce3 Cd33\n1.0\n9.509809 0.000000 0.000000\n0.000000 9.509809 0.000000\n0.000000 0.000000 9.509809\nCe Cd\n3 33\ndirect\n0.500000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.000000 0.500000 0.000000 Ce\n0.000000 0.344866 0.344866 Cd\n0.266612 0.266612 0.500000 Cd\n0.155436 0.155436 0.844564 Cd\n0.844564 0.155436 0.844564 Cd\n0.500000 0.266612 0.266612 Cd\n0.655134 0.655134 0.000000 Cd\n0.344866 0.344866 0.000000 Cd\n0.344866 0.655134 0.000000 Cd\n0.000000 0.344866 0.655134 Cd\n0.844564 0.844564 0.844564 Cd\n0.655134 0.344866 0.000000 Cd\n0.655134 0.000000 0.655134 Cd\n0.655134 0.000000 0.344866 Cd\n0.733388 0.266612 0.500000 Cd\n0.266612 0.500000 0.733388 Cd\n0.000000 0.655134 0.655134 Cd\n0.344866 0.000000 0.344866 Cd\n0.155436 0.844564 0.155436 Cd\n0.500000 0.733388 0.733388 Cd\n0.500000 0.500000 0.500000 Cd\n0.844564 0.844564 0.155436 Cd\n0.500000 0.733388 0.266612 Cd\n0.000000 0.655134 0.344866 Cd\n0.733388 0.500000 0.733388 Cd\n0.266612 0.500000 0.266612 Cd\n0.500000 0.266612 0.733388 Cd\n0.844564 0.155436 0.155436 Cd\n0.155436 0.844564 0.844564 Cd\n0.266612 0.733388 0.500000 Cd\n0.344866 0.000000 0.655134 Cd\n0.733388 0.733388 0.500000 Cd\n0.733388 0.500000 0.266612 Cd\n0.155436 0.155436 0.155436 Cd\n",
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"elements": [
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"volume": 860.033529863496,
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"formula_full": "Ce3 Cd33",
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{
"id": "mp-1038832",
"created_at": "2022-09-04T14:47:11.940296Z",
"structure_string": "Mg3 Cd1\n1.0\n0.000000 3.537437 3.537437\n3.537437 0.000000 3.537437\n3.537437 3.537437 0.000000\nMg Cd\n3 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Cd\n",
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{
"id": "mp-672227",
"created_at": "2022-09-04T14:47:11.302058Z",
"structure_string": "Ca2 Zn26\n1.0\n0.000000 6.120805 6.120805\n6.120805 0.000000 6.120805\n6.120805 6.120805 0.000000\nCa Zn\n2 26\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.940372 0.059628 0.301304 Zn\n0.301304 0.698696 0.940372 Zn\n0.059628 0.940372 0.698696 Zn\n0.698696 0.301304 0.059628 Zn\n0.440372 0.198696 0.801304 Zn\n0.801304 0.559628 0.440372 Zn\n0.198696 0.440372 0.559628 Zn\n0.559628 0.801304 0.198696 Zn\n0.301304 0.940372 0.059628 Zn\n0.940372 0.301304 0.698696 Zn\n0.698696 0.059628 0.940372 Zn\n0.059628 0.698696 0.301304 Zn\n0.801304 0.440372 0.198696 Zn\n0.440372 0.801304 0.559628 Zn\n0.559628 0.198696 0.440372 Zn\n0.198696 0.559628 0.801304 Zn\n0.059628 0.301304 0.940372 Zn\n0.698696 0.940372 0.301304 Zn\n0.940372 0.698696 0.059628 Zn\n0.301304 0.059628 0.698696 Zn\n0.198696 0.801304 0.440372 Zn\n0.559628 0.440372 0.801304 Zn\n0.440372 0.559628 0.198696 Zn\n0.801304 0.198696 0.559628 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 28,
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"elements": [
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"volume": 458.6227845485212,
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"updated_at": "2021-11-28T01:37:56.964000Z",
"spacegroup": 226
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{
"id": "mp-1187119",
"created_at": "2022-09-04T14:39:34.169574Z",
"structure_string": "Sr3 Hg1\n1.0\n5.513000 0.000000 0.000000\n0.000000 5.513000 0.000000\n0.000000 0.000000 5.513000\nSr Hg\n3 1\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"density": 4.592910753013628,
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"volume": 167.557540697,
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{
"id": "mp-1094321",
"created_at": "2022-09-04T14:41:31.493223Z",
"structure_string": "Sr1 Mg5\n1.0\n1.760991 -3.050126 0.000000\n1.760991 3.050126 0.000000\n0.000000 0.000000 15.377186\nSr Mg\n1 5\ndirect\n0.666667 0.333333 0.000000 Sr\n0.000000 0.000000 0.807188 Mg\n0.666667 0.333333 0.654110 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.345890 Mg\n0.000000 0.000000 0.192812 Mg\n",
"nsites": 6,
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"volume": 165.18924945279875,
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"formula_full": "Sr1 Mg5",
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{
"id": "mp-1023360",
"created_at": "2022-09-04T14:44:52.934147Z",
"structure_string": "Cs2 Mg12 Al2\n1.0\n5.165358 0.000000 0.000000\n0.000000 7.292597 0.000000\n0.000000 0.000000 11.882248\nCs Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.840057 Cs\n0.500000 0.000000 0.340057 Cs\n0.500000 0.242240 0.082778 Mg\n0.500000 0.757760 0.082778 Mg\n0.000000 0.206361 0.913662 Mg\n0.000000 0.793639 0.913662 Mg\n0.000000 0.500000 0.165285 Mg\n0.000000 0.500000 0.640652 Mg\n0.500000 0.742240 0.582778 Mg\n0.500000 0.257760 0.582778 Mg\n0.000000 0.706361 0.413662 Mg\n0.000000 0.293639 0.413662 Mg\n0.000000 0.000000 0.665285 Mg\n0.000000 0.000000 0.140652 Mg\n0.500000 0.500000 0.361129 Al\n0.500000 0.000000 0.861129 Al\n",
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{
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"structure_string": "Rb1 Ca1 Mg14\n1.0\n6.752123 0.000000 0.000000\n-3.376062 5.847509 0.000000\n-0.000000 0.000000 10.632111\nRb Ca Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Rb\n0.166667 0.333333 0.125000 Ca\n0.172047 0.836023 0.125000 Mg\n0.170663 0.835331 0.625000 Mg\n0.663977 0.327953 0.125000 Mg\n0.664669 0.329337 0.625000 Mg\n0.663977 0.836023 0.125000 Mg\n0.664669 0.835331 0.625000 Mg\n0.340947 0.159053 0.368692 Mg\n0.340947 0.159053 0.881308 Mg\n0.340947 0.681895 0.368692 Mg\n0.340947 0.681895 0.881308 Mg\n0.818105 0.159053 0.368692 Mg\n0.818105 0.159053 0.881308 Mg\n0.833333 0.666667 0.375397 Mg\n0.833333 0.666667 0.874603 Mg\n",
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{
"id": "mp-1183517",
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"structure_string": "Ca2 Cd6\n1.0\n3.379054 -5.852692 0.000000\n3.379054 5.852692 0.000000\n0.000000 0.000000 5.093488\nCa Cd\n2 6\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.159910 0.319820 0.250000 Cd\n0.680180 0.840090 0.250000 Cd\n0.159910 0.840090 0.250000 Cd\n0.840090 0.680180 0.750000 Cd\n0.319820 0.159910 0.750000 Cd\n0.840090 0.159910 0.750000 Cd\n",
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{
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"structure_string": "Li1 La2 Tl1\n1.0\n-6.004615 6.312828 8.919870\n6.004615 -6.312828 8.919870\n6.004615 6.312828 -8.919870\nLi La Tl\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.256999 0.256999 La\n0.000000 0.743001 0.743001 La\n0.000000 0.500000 0.500000 Tl\n",
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"id": "mp-1201594",
"created_at": "2022-09-04T14:46:18.658317Z",
"structure_string": "Nd22 Hg90\n1.0\n0.000000 11.196020 11.196020\n11.196020 0.000000 11.196020\n11.196020 11.196020 0.000000\nNd Hg\n22 90\ndirect\n0.000000 0.000000 0.000000 Nd\n0.015736 0.329761 0.638766 Nd\n0.015736 0.015736 0.638766 Nd\n0.329761 0.015736 0.638766 Nd\n0.015736 0.638766 0.329761 Nd\n0.329761 0.638766 0.015736 Nd\n0.015736 0.638766 0.015736 Nd\n0.638766 0.015736 0.015736 Nd\n0.638766 0.329761 0.015736 Nd\n0.638766 0.015736 0.329761 Nd\n0.329761 0.015736 0.015736 Nd\n0.015736 0.015736 0.329761 Nd\n0.015736 0.329761 0.015736 Nd\n0.250000 0.250000 0.250000 Nd\n0.405814 0.405814 0.782559 Nd\n0.405814 0.782559 0.405814 Nd\n0.782559 0.405814 0.405814 Nd\n0.405814 0.405814 0.405814 Nd\n0.661809 0.661809 0.014572 Nd\n0.661809 0.014572 0.661809 Nd\n0.014572 0.661809 0.661809 Nd\n0.661809 0.661809 0.661809 Nd\n0.082950 0.082950 0.751151 Hg\n0.082950 0.751151 0.082950 Hg\n0.751151 0.082950 0.082950 Hg\n0.082950 0.082950 0.082950 Hg\n0.914579 0.914579 0.256262 Hg\n0.914579 0.256262 0.914579 Hg\n0.256262 0.914579 0.914579 Hg\n0.914579 0.914579 0.914579 Hg\n0.153508 0.153508 0.846492 Hg\n0.846492 0.153508 0.846492 Hg\n0.153508 0.846492 0.846492 Hg\n0.846492 0.846492 0.153508 Hg\n0.153508 0.846492 0.153508 Hg\n0.846492 0.153508 0.153508 Hg\n0.391869 0.199655 0.016608 Hg\n0.391869 0.391869 0.016608 Hg\n0.199655 0.391869 0.016608 Hg\n0.391869 0.016608 0.199655 Hg\n0.199655 0.016608 0.391869 Hg\n0.391869 0.016608 0.391869 Hg\n0.016608 0.391869 0.391869 Hg\n0.016608 0.199655 0.391869 Hg\n0.016608 0.391869 0.199655 Hg\n0.199655 0.391869 0.391869 Hg\n0.391869 0.391869 0.199655 Hg\n0.391869 0.199655 0.391869 Hg\n0.162217 0.162217 0.513350 Hg\n0.162217 0.513350 0.162217 Hg\n0.513350 0.162217 0.162217 Hg\n0.162217 0.162217 0.162217 Hg\n0.258537 0.614266 0.868659 Hg\n0.258537 0.258537 0.868659 Hg\n0.614266 0.258537 0.868659 Hg\n0.258537 0.868659 0.614266 Hg\n0.614266 0.868659 0.258537 Hg\n0.258537 0.868659 0.258537 Hg\n0.868659 0.258537 0.258537 Hg\n0.868659 0.614266 0.258537 Hg\n0.868659 0.258537 0.614266 Hg\n0.614266 0.258537 0.258537 Hg\n0.258537 0.258537 0.614266 Hg\n0.258537 0.614266 0.258537 Hg\n0.500000 0.500000 0.500000 Hg\n0.642099 0.449522 0.266280 Hg\n0.642099 0.642099 0.266280 Hg\n0.449522 0.642099 0.266280 Hg\n0.642099 0.266280 0.449522 Hg\n0.449522 0.266280 0.642099 Hg\n0.642099 0.266280 0.642099 Hg\n0.266280 0.642099 0.642099 Hg\n0.266280 0.449522 0.642099 Hg\n0.266280 0.642099 0.449522 Hg\n0.449522 0.642099 0.642099 Hg\n0.642099 0.642099 0.449522 Hg\n0.642099 0.449522 0.642099 Hg\n0.511832 0.837208 0.139128 Hg\n0.511832 0.511832 0.139128 Hg\n0.837208 0.511832 0.139128 Hg\n0.511832 0.139128 0.837208 Hg\n0.837208 0.139128 0.511832 Hg\n0.511832 0.139128 0.511832 Hg\n0.139128 0.511832 0.511832 Hg\n0.139128 0.837208 0.511832 Hg\n0.139128 0.511832 0.837208 Hg\n0.837208 0.511832 0.511832 Hg\n0.511832 0.511832 0.837208 Hg\n0.511832 0.837208 0.511832 Hg\n0.750000 0.750000 0.750000 Hg\n0.827894 0.827894 0.516317 Hg\n0.827894 0.516317 0.827894 Hg\n0.516317 0.827894 0.827894 Hg\n0.827894 0.827894 0.827894 Hg\n0.911412 0.911412 0.588588 Hg\n0.588588 0.911412 0.588588 Hg\n0.911412 0.588588 0.588588 Hg\n0.588588 0.588588 0.911412 Hg\n0.911412 0.588588 0.911412 Hg\n0.588588 0.911412 0.911412 Hg\n0.764849 0.065844 0.404457 Hg\n0.764849 0.764849 0.404457 Hg\n0.065844 0.764849 0.404457 Hg\n0.764849 0.404457 0.065844 Hg\n0.065844 0.404457 0.764849 Hg\n0.764849 0.404457 0.764849 Hg\n0.404457 0.764849 0.764849 Hg\n0.404457 0.065844 0.764849 Hg\n0.404457 0.764849 0.065844 Hg\n0.065844 0.764849 0.764849 Hg\n0.764849 0.764849 0.065844 Hg\n0.764849 0.065844 0.764849 Hg\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Nd",
"Hg"
],
"chemical_system": "Hg-Nd",
"density": 12.557550694456063,
"density_atomic": 0.03990221737682337,
"volume": 2806.8615571487912,
"volume_molar": 15.092245884806074,
"formula_full": "Nd22 Hg90",
"formula_reduced": "Nd11Hg45",
"formula_anonymous": "A11B45",
"energy": -163.47320192,
"energy_per_atom": -1.45958216,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.47320192,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3460913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.031000Z",
"spacegroup": 216
}
]
}