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{
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{
"id": "mp-1075020",
"created_at": "2022-09-04T14:46:18.828668Z",
"structure_string": "Mg6 Si8\n1.0\n4.123493 0.000000 0.000000\n0.000000 7.563979 0.000000\n0.000000 2.501061 8.061397\nMg Si\n6 8\ndirect\n0.250000 0.336975 0.499513 Mg\n0.750000 0.663025 0.500487 Mg\n0.750000 0.679280 0.905182 Mg\n0.250000 0.026209 0.877954 Mg\n0.750000 0.973791 0.122046 Mg\n0.250000 0.320720 0.094818 Mg\n0.250000 0.840563 0.641967 Si\n0.750000 0.057120 0.659900 Si\n0.750000 0.496880 0.247620 Si\n0.250000 0.707102 0.178304 Si\n0.250000 0.503120 0.752380 Si\n0.250000 0.942880 0.340100 Si\n0.750000 0.159437 0.358033 Si\n0.750000 0.292898 0.821696 Si\n",
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"spacegroup": 11
},
{
"id": "mp-1039403",
"created_at": "2022-09-04T14:46:16.164833Z",
"structure_string": "Ca6 Mg6\n1.0\n5.703182 0.000000 0.000000\n0.000000 10.761757 0.000000\n0.000000 0.000000 6.118307\nCa Mg\n6 6\ndirect\n0.000000 0.174201 0.157303 Ca\n0.000000 0.325799 0.657303 Ca\n0.500000 0.500000 0.854601 Ca\n0.000000 0.674201 0.657303 Ca\n0.000000 0.825799 0.157303 Ca\n0.500000 0.000000 0.354601 Ca\n0.000000 0.500000 0.172785 Mg\n0.500000 0.338217 0.329004 Mg\n0.500000 0.161783 0.829004 Mg\n0.000000 0.000000 0.672785 Mg\n0.500000 0.838217 0.829004 Mg\n0.500000 0.661783 0.329004 Mg\n",
"nsites": 12,
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"elements": [
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"Mg"
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"volume": 375.51879391577023,
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"formula_full": "Ca6 Mg6",
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"spacegroup": 38
},
{
"id": "mp-442",
"created_at": "2022-09-04T14:46:18.778243Z",
"structure_string": "Rh3 Pb3\n1.0\n2.885377 -4.997620 0.000000\n2.885377 4.997620 0.000000\n0.000000 0.000000 4.522086\nRh Pb\n3 3\ndirect\n0.000000 0.500000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.666667 0.333333 0.500000 Pb\n0.333333 0.666667 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Pb-Rh",
"density": 11.845276737698486,
"density_atomic": 0.04600622941561847,
"volume": 130.41712125104266,
"volume_molar": 13.089837694796103,
"formula_full": "Rh3 Pb3",
"formula_reduced": "RhPb",
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"energy": -33.70669794,
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"updated_at": "2021-11-28T01:37:21.238000Z",
"spacegroup": 191
},
{
"id": "mp-862910",
"created_at": "2022-09-04T14:46:18.735681Z",
"structure_string": "Pm1 H3\n1.0\n0.000000 2.681630 2.681630\n2.681630 0.000000 2.681630\n2.681630 2.681630 0.000000\nPm H\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.250000 H\n0.750000 0.750000 0.750000 H\n0.500000 0.500000 0.500000 H\n",
"nsites": 4,
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"elements": [
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"density": 6.373150039098447,
"density_atomic": 0.10371305546178626,
"volume": 38.567950603613504,
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"formula_full": "Pm1 H3",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:37:24.571000Z",
"spacegroup": 225
},
{
"id": "mp-999545",
"created_at": "2022-09-04T14:46:18.719040Z",
"structure_string": "Mn3 Fe1\n1.0\n5.060025 0.000000 0.000000\n0.000000 2.536337 0.000000\n0.000000 0.000000 3.512914\nMn Fe\n3 1\ndirect\n0.500000 0.000000 0.000000 Mn\n0.752784 0.500000 0.500000 Mn\n0.247216 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mn",
"Fe"
],
"chemical_system": "Fe-Mn",
"density": 8.1272547155484,
"density_atomic": 0.08872231264084314,
"volume": 45.084487553794986,
"volume_molar": 6.787628253535536,
"formula_full": "Mn3 Fe1",
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"formula_anonymous": "AB3",
"energy": -35.48031848,
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"updated_at": "2021-11-28T01:37:27.278000Z",
"spacegroup": 47
},
{
"id": "mp-1067",
"created_at": "2022-09-04T14:46:15.670546Z",
"structure_string": "Li2 Al2\n1.0\n0.000000 3.178221 3.178221\n3.178221 0.000000 3.178221\n3.178221 3.178221 0.000000\nLi Al\n2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Al\n",
"nsites": 4,
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"elements": [
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"Al"
],
"chemical_system": "Al-Li",
"density": 1.7546284386400284,
"density_atomic": 0.062298518204889713,
"volume": 64.20698461630579,
"volume_molar": 9.666587478363702,
"formula_full": "Li2 Al2",
"formula_reduced": "LiAl",
"formula_anonymous": "AB",
"energy": -12.0195507,
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"updated_at": "2021-11-28T01:37:23.232000Z",
"spacegroup": 227
},
{
"id": "mp-31503",
"created_at": "2022-09-04T14:46:18.636268Z",
"structure_string": "Mg18 Sn10\n1.0\n5.890527 -6.649387 0.000000\n5.890527 6.649387 0.000000\n-1.615482 0.000000 8.735152\nMg Sn\n18 10\ndirect\n0.744279 0.348226 0.657555 Mg\n0.348226 0.657555 0.744279 Mg\n0.657555 0.744279 0.348226 Mg\n0.255660 0.663521 0.346972 Mg\n0.663521 0.346972 0.255660 Mg\n0.346972 0.255660 0.663521 Mg\n0.604811 0.979604 0.678721 Mg\n0.979604 0.678721 0.604811 Mg\n0.678721 0.604811 0.979604 Mg\n0.404570 0.029479 0.334175 Mg\n0.082460 0.675079 0.995815 Mg\n0.995815 0.082460 0.675079 Mg\n0.675079 0.995815 0.082460 Mg\n0.927137 0.319517 0.006046 Mg\n0.006046 0.927137 0.319517 Mg\n0.319517 0.006046 0.927137 Mg\n0.334175 0.404570 0.029479 Mg\n0.029479 0.334175 0.404570 Mg\n0.149642 0.149642 0.149642 Sn\n0.886841 0.886841 0.886841 Sn\n0.386879 0.386879 0.386879 Sn\n0.647509 0.647509 0.647509 Sn\n0.590471 0.251710 0.917929 Sn\n0.251710 0.917929 0.590471 Sn\n0.917929 0.590471 0.251710 Sn\n0.416109 0.750982 0.089303 Sn\n0.750982 0.089303 0.416109 Sn\n0.089303 0.416109 0.750982 Sn\n",
"nsites": 28,
"nelements": 2,
"elements": [
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],
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"density": 3.9423633607687028,
"density_atomic": 0.040918698171659884,
"volume": 684.2837443785706,
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"formula_full": "Mg18 Sn10",
"formula_reduced": "Mg9Sn5",
"formula_anonymous": "A5B9",
"energy": -73.80785681,
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"updated_at": "2021-11-28T01:37:25.875000Z",
"spacegroup": 146
},
{
"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",
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"elements": [
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],
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"density": 12.557550694456063,
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"volume": 2806.8615571487912,
"volume_molar": 15.092245884806074,
"formula_full": "Nd22 Hg90",
"formula_reduced": "Nd11Hg45",
"formula_anonymous": "A11B45",
"energy": -163.47320192,
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"updated_at": "2021-11-28T01:37:31.031000Z",
"spacegroup": 216
},
{
"id": "mp-1094784",
"created_at": "2022-09-04T14:42:44.480105Z",
"structure_string": "Ca1 Zn3\n1.0\n-2.482988 2.482988 3.116728\n2.482988 -2.482988 3.116728\n2.482988 2.482988 -3.116728\nCa Zn\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Zn\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n",
"nsites": 4,
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"elements": [
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"density": 5.1052130792763055,
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"volume": 76.86137249114334,
"volume_molar": 11.571750103711427,
"formula_full": "Ca1 Zn3",
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"spacegroup": 139
},
{
"id": "mp-1005760",
"created_at": "2022-09-04T14:42:44.242771Z",
"structure_string": "Tl6 Os2\n1.0\n3.131919 -5.424643 0.000000\n3.131919 5.424643 0.000000\n0.000000 0.000000 5.445157\nTl Os\n6 2\ndirect\n0.828106 0.171894 0.750000 Tl\n0.343788 0.171894 0.750000 Tl\n0.828106 0.656212 0.750000 Tl\n0.171894 0.828106 0.250000 Tl\n0.656212 0.828106 0.250000 Tl\n0.171894 0.343788 0.250000 Tl\n0.666667 0.333333 0.250000 Os\n0.333333 0.666667 0.750000 Os\n",
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"volume": 185.02145232263481,
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"formula_full": "Tl6 Os2",
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{
"id": "mp-1208313",
"created_at": "2022-09-04T14:42:27.649976Z",
"structure_string": "Tb1 Se3\n1.0\n3.130144 -4.447617 0.000000\n3.130144 4.447617 0.000000\n0.000000 0.000000 13.740460\nTb Se\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Se\n0.500000 0.000000 0.000000 Se\n0.000000 0.500000 0.000000 Se\n",
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"volume_molar": 57.59885866510347,
"formula_full": "Tb1 Se3",
"formula_reduced": "TbSe3",
"formula_anonymous": "AB3",
"energy": -16.32556197,
"energy_per_atom": -4.0813904925,
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"formation_energy": null,
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"energy_uncorrected": -14.90956197,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:45.737000Z",
"spacegroup": 65
},
{
"id": "mp-30808",
"created_at": "2022-09-04T14:42:43.681564Z",
"structure_string": "Tb1 Ni5\n1.0\n2.436670 -4.220437 0.000000\n2.436670 4.220437 0.000000\n0.000000 0.000000 3.940467\nTb Ni\n1 5\ndirect\n0.000000 0.000000 0.000000 Tb\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Tb",
"Ni"
],
"chemical_system": "Ni-Tb",
"density": 9.268992296755467,
"density_atomic": 0.07403198971031279,
"volume": 81.04604541196316,
"volume_molar": 8.134511558536571,
"formula_full": "Tb1 Ni5",
"formula_reduced": "TbNi5",
"formula_anonymous": "AB5",
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"updated_at": "2021-11-28T01:36:00.945000Z",
"spacegroup": 191
}
]
}