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{
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{
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{
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"structure_string": "Ce4 Eu8 W4 O24\n1.0\n8.483790 0.000000 0.000000\n0.000000 8.483790 0.000000\n0.000000 -0.000000 8.483790\nCe Eu W O\n4 8 4 24\ndirect\n0.750000 0.750000 0.750000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.750000 0.250000 Ce\n0.250000 0.250000 0.750000 Ce\n0.500000 0.500000 0.500000 Eu\n-0.000000 0.000000 -0.000000 Eu\n-0.000000 0.000000 0.500000 Eu\n-0.000000 0.500000 -0.000000 Eu\n0.500000 0.000000 -0.000000 Eu\n0.500000 0.500000 -0.000000 Eu\n0.500000 0.000000 0.500000 Eu\n-0.000000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 W\n0.250000 0.750000 0.750000 W\n0.750000 0.250000 0.750000 W\n0.750000 0.750000 0.250000 W\n0.208766 0.298153 0.488177 O\n0.208766 0.701847 0.511823 O\n0.791234 0.298153 0.511823 O\n0.791234 0.701847 0.488177 O\n0.298153 0.488177 0.208766 O\n0.701847 0.511823 0.208766 O\n0.298153 0.511823 0.791234 O\n0.701847 0.488177 0.791234 O\n0.488177 0.208766 0.298153 O\n0.511823 0.208766 0.701847 O\n0.511823 0.791234 0.298153 O\n0.488177 0.791234 0.701847 O\n0.291234 0.201847 0.011823 O\n0.291234 0.798153 0.988177 O\n0.708766 0.201847 0.988177 O\n0.708766 0.798153 0.011823 O\n0.201847 0.011823 0.291234 O\n0.798153 0.988177 0.291234 O\n0.201847 0.988177 0.708766 O\n0.798153 0.011823 0.708766 O\n0.011823 0.291234 0.201847 O\n0.988177 0.291234 0.798153 O\n0.988177 0.708766 0.201847 O\n0.011823 0.708766 0.798153 O\n",
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},
{
"id": "mp-1020588",
"created_at": "2022-09-04T14:48:05.776813Z",
"structure_string": "Zr2 Si2 O8\n1.0\n5.183922 0.000000 0.000000\n0.000000 4.719592 0.000000\n0.000000 0.741064 4.879986\nZr Si O\n2 2 8\ndirect\n0.722360 0.500000 0.250000 Zr\n0.277640 0.500000 0.750000 Zr\n0.833707 0.000000 0.750000 Si\n0.166293 0.000000 0.250000 Si\n0.607280 0.247429 0.609765 O\n0.607280 0.752571 0.890235 O\n0.392720 0.752571 0.390235 O\n0.392720 0.247429 0.109765 O\n0.921543 0.218253 0.016847 O\n0.921543 0.781747 0.483153 O\n0.078457 0.781747 0.983153 O\n0.078457 0.218253 0.516847 O\n",
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"formula_full": "Zr2 Si2 O8",
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{
"id": "mp-1210250",
"created_at": "2022-09-04T14:48:04.779129Z",
"structure_string": "Nb6 Se10 Br14\n1.0\n13.239192 0.000000 0.000000\n0.000000 8.625029 0.000000\n0.000000 3.003160 8.448024\nNb Se Br\n6 10 14\ndirect\n0.393615 0.523661 0.443737 Nb\n0.606385 0.476339 0.556263 Nb\n0.893615 0.476339 0.556263 Nb\n0.106385 0.523661 0.443737 Nb\n0.250000 0.897895 0.026176 Nb\n0.750000 0.102105 0.973824 Nb\n0.250000 0.917169 0.763961 Se\n0.750000 0.082831 0.236039 Se\n0.969467 0.761736 0.376096 Se\n0.030533 0.238264 0.623904 Se\n0.469467 0.238264 0.623904 Se\n0.530533 0.761736 0.376096 Se\n0.474681 0.665296 0.636521 Se\n0.525319 0.334704 0.363479 Se\n0.974681 0.334704 0.363479 Se\n0.025319 0.665296 0.636521 Se\n0.386954 0.650403 0.110521 Br\n0.613046 0.349597 0.889479 Br\n0.886954 0.349597 0.889479 Br\n0.113046 0.650403 0.110521 Br\n0.385099 0.091731 0.044287 Br\n0.614901 0.908269 0.955713 Br\n0.885099 0.908269 0.955713 Br\n0.114901 0.091731 0.044287 Br\n0.250000 0.777259 0.376057 Br\n0.750000 0.222741 0.623943 Br\n0.250000 0.334263 0.365905 Br\n0.750000 0.665737 0.634095 Br\n0.250000 0.441951 0.685382 Br\n0.750000 0.558049 0.314618 Br\n",
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"formula_full": "Nb6 Se10 Br14",
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{
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"created_at": "2022-09-04T14:48:04.978830Z",
"structure_string": "Cu3 Sb1 S4\n1.0\n-2.708217 2.708217 5.408174\n2.708217 -2.708217 5.408174\n2.708217 2.708217 -5.408174\nCu Sb S\n3 1 4\ndirect\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Sb\n0.130890 0.130890 0.526407 S\n0.869110 0.395517 0.000000 S\n0.395517 0.869110 0.000000 S\n0.604483 0.604483 0.473593 S\n",
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"formula_full": "Cu3 Sb1 S4",
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{
"id": "mp-1025067",
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{
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"created_at": "2022-09-04T14:48:04.981051Z",
"structure_string": "Ca4 Mg2 Al4 Si6 O28\n1.0\n2.984724 9.924563 0.000000\n-2.984724 9.924563 0.000000\n0.000000 1.099444 8.774064\nCa Mg Al Si O\n4 2 4 6 28\ndirect\n0.654045 0.654045 0.319753 Ca\n0.345955 0.345955 0.680247 Ca\n0.842503 0.842503 0.252699 Ca\n0.157497 0.157497 0.747301 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.739909 0.252381 0.244454 Al\n0.260091 0.747619 0.755546 Al\n0.747619 0.260091 0.755546 Al\n0.252381 0.739909 0.244454 Al\n0.402945 0.402945 0.031236 Si\n0.597055 0.597055 0.968764 Si\n0.912605 0.912605 0.553409 Si\n0.087395 0.087395 0.446591 Si\n0.755369 0.755369 0.657540 Si\n0.244631 0.244631 0.342460 Si\n0.634877 0.202623 0.141179 O\n0.365123 0.797377 0.858821 O\n0.797377 0.365123 0.858821 O\n0.202623 0.634877 0.141179 O\n0.672503 0.672503 0.024112 O\n0.327497 0.327497 0.975888 O\n0.971690 0.971690 0.868118 O\n0.028310 0.028310 0.131882 O\n0.693571 0.693571 0.553655 O\n0.306429 0.306429 0.446345 O\n0.479787 0.010836 0.245028 O\n0.520213 0.989164 0.754972 O\n0.989164 0.520213 0.754972 O\n0.010836 0.479787 0.245028 O\n0.458041 0.458041 0.362292 O\n0.541959 0.541959 0.637708 O\n0.293731 0.844866 0.355859 O\n0.706269 0.155134 0.644141 O\n0.155134 0.706269 0.644141 O\n0.844866 0.293731 0.355859 O\n0.946181 0.946181 0.372076 O\n0.053819 0.053819 0.627924 O\n0.829592 0.829592 0.538157 O\n0.170408 0.170408 0.461843 O\n0.543247 0.543247 0.127181 O\n0.456753 0.456753 0.872819 O\n0.814236 0.814236 0.014778 O\n0.185764 0.185764 0.985222 O\n",
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"formula_full": "Ca4 Mg2 Al4 Si6 O28",
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{
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"structure_string": "Ce8 S6 N2 Cl6\n1.0\n4.655326 -8.063261 0.000000\n4.655326 8.063261 0.000000\n0.000000 0.000000 6.923324\nCe S N Cl\n8 6 2 6\ndirect\n0.666667 0.333333 0.207667 Ce\n0.333333 0.666667 0.707667 Ce\n0.798001 0.201999 0.750347 Ce\n0.403999 0.201999 0.750347 Ce\n0.798001 0.596001 0.750347 Ce\n0.201999 0.798001 0.250347 Ce\n0.596001 0.798001 0.250347 Ce\n0.201999 0.403999 0.250347 Ce\n0.531206 0.468794 0.469569 S\n0.937588 0.468794 0.469569 S\n0.531206 0.062412 0.469569 S\n0.468794 0.531206 0.969569 S\n0.062412 0.531206 0.969569 S\n0.468794 0.937588 0.969569 S\n0.666667 0.333333 0.862854 N\n0.333333 0.666667 0.362854 N\n0.869623 0.130377 0.140842 Cl\n0.260754 0.130377 0.140842 Cl\n0.869623 0.739246 0.140842 Cl\n0.130377 0.869623 0.640842 Cl\n0.739246 0.869623 0.640842 Cl\n0.130377 0.260754 0.640842 Cl\n",
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{
"id": "mp-22014",
"created_at": "2022-09-04T14:48:05.035017Z",
"structure_string": "Sc4 Si2 B4 Ir10\n1.0\n9.246877 0.000000 0.000000\n0.000000 9.246877 0.000000\n0.000000 0.000000 3.133929\nSc Si B Ir\n4 2 4 10\ndirect\n0.175360 0.675360 0.000000 Sc\n0.675360 0.824640 0.000000 Sc\n0.324640 0.175360 0.000000 Sc\n0.824640 0.324640 0.000000 Sc\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.376487 0.876487 0.000000 B\n0.876487 0.623513 0.000000 B\n0.123513 0.376487 0.000000 B\n0.623513 0.123513 0.000000 B\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.287722 0.429846 0.500000 Ir\n0.712279 0.570154 0.500000 Ir\n0.570154 0.287722 0.500000 Ir\n0.429846 0.712279 0.500000 Ir\n0.929846 0.787721 0.500000 Ir\n0.787721 0.070154 0.500000 Ir\n0.212278 0.929846 0.500000 Ir\n0.070154 0.212278 0.500000 Ir\n",
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"updated_at": "2021-11-28T01:38:27.550000Z",
"spacegroup": 127
},
{
"id": "mp-759839",
"created_at": "2022-09-04T14:48:05.050594Z",
"structure_string": "Li2 V1 F6\n1.0\n2.904467 -5.030684 0.000000\n2.904467 5.030684 0.000000\n0.000000 0.000000 4.873559\nLi V F\n2 1 6\ndirect\n0.333333 0.666667 0.712036 Li\n0.666667 0.333333 0.287964 Li\n0.000000 0.000000 0.000000 V\n0.154462 0.845538 0.778010 F\n0.845538 0.691077 0.221990 F\n0.308923 0.154462 0.221990 F\n0.691077 0.845538 0.778010 F\n0.154462 0.308923 0.778010 F\n0.845538 0.154462 0.221990 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.08487830973763,
"density_atomic": 0.06319355695742057,
"volume": 142.41958252269524,
"volume_molar": 9.529675254801186,
"formula_full": "Li2 V1 F6",
"formula_reduced": "Li2VF6",
"formula_anonymous": "AB2C6",
"energy": -52.04898965,
"energy_per_atom": -5.783221072222222,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -47.57698965,
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"updated_at": "2021-11-28T01:38:26.563000Z",
"spacegroup": 164
},
{
"id": "mp-1079666",
"created_at": "2022-09-04T14:48:05.054504Z",
"structure_string": "Ba4 Cd2 As4\n1.0\n2.328085 -8.829666 0.000000\n2.328085 8.829666 0.000000\n0.000000 0.000000 8.172188\nBa Cd As\n4 2 4\ndirect\n0.295696 0.704304 0.891946 Ba\n0.704304 0.295696 0.391946 Ba\n0.462284 0.537716 0.231152 Ba\n0.537716 0.462284 0.731152 Ba\n0.094245 0.905755 0.080795 Cd\n0.905755 0.094245 0.580795 Cd\n0.060334 0.939666 0.429568 As\n0.939666 0.060334 0.929568 As\n0.328403 0.671597 0.500560 As\n0.671597 0.328403 0.000560 As\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Cd",
"As"
],
"chemical_system": "As-Ba-Cd",
"density": 5.3072271618987275,
"density_atomic": 0.02976381160251831,
"volume": 335.9784739113824,
"volume_molar": 20.233096622243334,
"formula_full": "Ba4 Cd2 As4",
"formula_reduced": "Ba2CdAs2",
"formula_anonymous": "AB2C2",
"energy": -37.58343815,
"energy_per_atom": -3.758343815,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:19.940000Z",
"spacegroup": 36
}
]
}