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{
"id": "mp-1183956",
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"structure_string": "Cs2 La2\n1.0\n1.938839 -3.358168 0.000000\n1.938839 3.358168 0.000000\n0.000000 0.000000 15.160587\nCs La\n2 2\ndirect\n0.666667 0.333333 0.569559 Cs\n0.333333 0.666667 0.069559 Cs\n0.666667 0.333333 0.805441 La\n0.333333 0.666667 0.305441 La\n",
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{
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{
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"structure_string": "Zn1 Cr4 Cu3 O12\n1.0\n5.988620 0.000492 -2.117117\n-2.996584 5.198793 -2.124779\n2.997025 5.198517 2.123538\nZn Cr Cu O\n1 4 3 12\ndirect\n0.999999 0.000001 0.999998 Zn\n0.500017 0.500006 0.499994 Cr\n0.999995 0.500004 0.000002 Cr\n0.000008 0.000000 0.499990 Cr\n0.499987 0.999993 0.000021 Cr\n0.500004 0.500004 0.999994 Cu\n0.499993 0.999998 0.500003 Cu\n0.999997 0.499997 0.500006 Cu\n0.691116 0.170056 0.140696 O\n0.308888 0.829946 0.859306 O\n0.310441 0.169445 0.520283 O\n0.140998 0.310323 0.169448 O\n0.168150 0.859239 0.310777 O\n0.830679 0.520205 0.310332 O\n0.521088 0.689233 0.170039 O\n0.831848 0.140758 0.689215 O\n0.689557 0.830553 0.479717 O\n0.859001 0.689677 0.830551 O\n0.169324 0.479798 0.689665 O\n0.478911 0.310765 0.829963 O\n",
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"formula_full": "Zn1 Cr4 Cu3 O12",
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},
{
"id": "mp-1222741",
"created_at": "2022-09-04T14:45:13.864158Z",
"structure_string": "La2 Y2\n1.0\n1.838049 -3.183594 0.000000\n1.838049 3.183594 0.000000\n0.000000 0.000000 11.912622\nLa Y\n2 2\ndirect\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n",
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{
"id": "mp-1223538",
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"structure_string": "K4 Ba4 N12\n1.0\n0.000000 5.977906 12.727114\n4.004341 0.000000 12.727114\n4.004341 5.977906 0.000000\nK Ba N\n4 4 12\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 K\n0.090836 0.090836 0.409164 K\n0.409164 0.409164 0.090836 K\n0.000000 0.000000 0.000000 Ba\n0.750000 0.750000 0.750000 Ba\n0.829544 0.829544 0.170456 Ba\n0.170456 0.170456 0.829544 Ba\n0.235964 0.764036 0.235964 N\n0.764036 0.235964 0.764036 N\n0.518086 0.981914 0.518086 N\n0.981914 0.518086 0.981914 N\n0.048159 0.596163 0.396642 N\n0.596163 0.048159 0.959036 N\n0.396642 0.959036 0.048159 N\n0.959036 0.396642 0.596163 N\n0.687715 0.147447 0.263719 N\n0.147447 0.687715 0.901119 N\n0.263719 0.901119 0.687715 N\n0.901119 0.263719 0.147447 N\n",
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"chemical_system": "Ba-K-N",
"density": 2.3812880207183853,
"density_atomic": 0.032823881060950855,
"volume": 609.312468652378,
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"formula_full": "K4 Ba4 N12",
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"spacegroup": 22
},
{
"id": "mp-1183631",
"created_at": "2022-09-04T14:45:15.018164Z",
"structure_string": "Cd1 B1 O3\n1.0\n3.501721 0.000000 0.000000\n0.000000 3.501721 0.000000\n0.000000 0.000000 3.501721\nCd B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density": 6.621547143902192,
"density_atomic": 0.11644621651924023,
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"spacegroup": 221
},
{
"id": "mp-1046492",
"created_at": "2022-09-04T14:45:09.579200Z",
"structure_string": "Ca2 Ti2 P2 O10\n1.0\n4.444833 3.368100 0.000000\n-4.444833 3.368100 0.000000\n0.000000 2.743738 6.519990\nCa Ti P O\n2 2 2 10\ndirect\n0.826159 0.173841 0.750000 Ca\n0.173841 0.826159 0.250000 Ca\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.171820 0.828180 0.750000 P\n0.828180 0.171820 0.250000 P\n0.378204 0.832821 0.870273 O\n0.167179 0.621796 0.629727 O\n0.621796 0.167179 0.129727 O\n0.832821 0.378204 0.370273 O\n0.761608 0.906324 0.409021 O\n0.093676 0.238392 0.090979 O\n0.238392 0.093676 0.590979 O\n0.906324 0.761608 0.909021 O\n0.420207 0.579793 0.250000 O\n0.579793 0.420207 0.750000 O\n",
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"density_atomic": 0.08196012867641085,
"volume": 195.21687262315146,
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"formula_full": "Ca2 Ti2 P2 O10",
"formula_reduced": "CaTiPO5",
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"spacegroup": 15
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{
"id": "mp-1079448",
"created_at": "2022-09-04T14:45:13.869958Z",
"structure_string": "Pr3 Cd3 Ga3\n1.0\n3.765723 -6.522424 0.000000\n3.765723 6.522424 0.000000\n0.000000 0.000000 4.510262\nPr Cd Ga\n3 3 3\ndirect\n0.420203 0.420203 0.500000 Pr\n0.579797 0.000000 0.500000 Pr\n0.000000 0.579797 0.500000 Pr\n0.753549 0.753549 0.000000 Cd\n0.246451 0.000000 0.000000 Cd\n0.000000 0.246451 0.000000 Cd\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n",
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{
"id": "mp-726223",
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"structure_string": "Na13 Zr7 Si5 P7 O48\n1.0\n9.260505 0.000000 0.000000\n-4.598392 -8.098829 0.000000\n0.010071 5.273037 -15.085372\nNa Zr Si P O\n13 7 5 7 48\ndirect\n0.021267 0.022097 0.004197 Na\n0.450906 0.426065 0.377444 Na\n0.407449 0.177658 0.068832 Na\n0.007743 0.966878 0.172591 Na\n0.756805 0.959254 0.265861 Na\n0.552860 0.144156 0.297224 Na\n0.045919 0.471256 0.916206 Na\n0.033430 0.493782 0.127970 Na\n0.901092 0.107461 0.543086 Na\n0.427041 0.842755 0.675604 Na\n0.221709 0.998307 0.747662 Na\n0.503746 0.775048 0.957463 Na\n0.512460 0.528893 0.619713 Na\n0.525637 0.705401 0.174624 Zr\n0.719514 0.289001 0.572443 Zr\n0.035430 0.704744 0.681833 Zr\n0.983993 0.277042 0.337044 Zr\n0.275613 0.710830 0.423528 Zr\n0.463185 0.316077 0.813822 Zr\n0.777256 0.709430 0.923464 Zr\n0.278023 0.773123 0.234504 Si\n0.832503 0.498799 0.371157 Si\n0.768986 0.783695 0.726979 Si\n0.337510 0.521731 0.866362 Si\n0.277630 0.213647 0.531242 Si\n0.743780 0.202336 0.017909 P\n0.728826 0.791962 0.479500 P\n0.690961 0.501858 0.129955 P\n0.218189 0.200380 0.272708 P\n0.225504 0.812409 0.969201 P\n0.164628 0.505696 0.620430 P\n0.730326 0.204000 0.773195 P\n0.361701 0.406154 0.254240 O\n0.345815 0.794996 0.055269 O\n0.189547 0.934929 0.142593 O\n0.661992 0.632510 0.143309 O\n0.334611 0.788393 0.318108 O\n0.455659 0.784862 0.226342 O\n0.744200 0.365675 0.457688 O\n0.723111 0.653061 0.282930 O\n0.666194 0.024216 0.105055 O\n0.713590 0.588578 0.503466 O\n0.557041 0.796707 0.472371 O\n0.525385 0.350110 0.125111 O\n0.025537 0.637724 0.382485 O\n0.868823 0.407886 0.753942 O\n0.895860 0.171590 0.023639 O\n0.782466 0.402729 0.005833 O\n0.788404 0.970240 0.388097 O\n0.853939 0.812428 0.555627 O\n0.817881 0.379872 0.208492 O\n0.710944 0.989500 0.640952 O\n0.152614 0.619179 0.647905 O\n0.774241 0.658651 0.044349 O\n0.799220 0.753588 0.819174 O\n0.944210 0.808431 0.714963 O\n0.074823 0.157441 0.308873 O\n0.138599 0.220829 0.186596 O\n0.226954 0.326219 0.941408 O\n0.835970 0.330459 0.367226 O\n0.307098 0.031361 0.346859 O\n0.230234 0.689132 0.784872 O\n0.155040 0.210309 0.446950 O\n0.189460 0.008794 0.617827 O\n0.225340 0.653802 0.966351 O\n0.049458 0.786418 0.973655 O\n0.150960 0.542039 0.268747 O\n0.987587 0.374235 0.604653 O\n0.521085 0.644224 0.900217 O\n0.459448 0.205916 0.540476 O\n0.296851 0.416223 0.517697 O\n0.288119 0.025097 0.883360 O\n0.275614 0.357583 0.696508 O\n0.251775 0.663987 0.538409 O\n0.566662 0.188979 0.785065 O\n0.687169 0.201655 0.692967 O\n0.391726 0.478729 0.816374 O\n0.796648 0.021375 0.859845 O\n0.610861 0.211989 0.937086 O\n0.623538 0.588523 0.728057 O\n",
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{
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"structure_string": "Rb2 Ce2 Se8\n1.0\n-5.158500 -5.158500 0.000000\n-5.158500 5.158500 0.000000\n0.000000 0.000000 -10.500656\nRb Ce Se\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Ce\n0.000000 0.500000 0.000000 Ce\n0.000000 0.280836 0.784408 Se\n0.000000 0.719164 0.784408 Se\n0.280836 0.000000 0.784408 Se\n0.719164 0.000000 0.215592 Se\n0.000000 0.719164 0.215592 Se\n0.719164 0.000000 0.784408 Se\n0.280836 0.000000 0.215592 Se\n0.000000 0.280836 0.215592 Se\n",
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{
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"structure_string": "Si2 S8\n1.0\n4.710985 0.000000 0.000000\n0.000000 6.882284 0.000000\n0.000000 0.437708 7.644791\nSi S\n2 8\ndirect\n0.250000 0.617961 0.651658 Si\n0.750000 0.382039 0.348342 Si\n0.525688 0.746878 0.834947 S\n0.025688 0.253122 0.165053 S\n0.474312 0.253122 0.165053 S\n0.974312 0.746878 0.834947 S\n0.250000 0.740275 0.387375 S\n0.750000 0.259725 0.612625 S\n0.250000 0.303063 0.658286 S\n0.750000 0.696937 0.341714 S\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.47377355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.852000Z",
"spacegroup": 11
},
{
"id": "mp-974416",
"created_at": "2022-09-04T14:45:10.093403Z",
"structure_string": "Re3 W1\n1.0\n-1.978743 1.978743 3.939141\n1.978743 -1.978743 3.939141\n1.978743 1.978743 -3.939141\nRe W\n3 1\ndirect\n0.750000 0.250000 0.500000 Re\n0.250000 0.750000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.000000 0.000000 0.000000 W\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Re",
"W"
],
"chemical_system": "Re-W",
"density": 19.984000991890596,
"density_atomic": 0.06483651906981455,
"volume": 61.693626637989105,
"volume_molar": 9.2881925902214,
"formula_full": "Re3 W1",
"formula_reduced": "Re3W",
"formula_anonymous": "AB3",
"energy": -49.78170289,
"energy_per_atom": -12.4454257225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.78170289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.643000Z",
"spacegroup": 139
}
]
}