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{
"id": "mp-1040270",
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"updated_at": "2021-11-28T01:38:25.908000Z",
"spacegroup": 123
},
{
"id": "mp-20345",
"created_at": "2022-09-04T14:48:08.157019Z",
"structure_string": "Gd2 Co2 C2\n1.0\n3.628522 0.000000 0.000000\n0.000000 3.628522 0.000000\n0.000000 0.000000 7.078231\nGd Co C\n2 2 2\ndirect\n0.000000 0.000000 0.750000 Gd\n0.000000 0.000000 0.250000 Gd\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n",
"nsites": 6,
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"formula_full": "Gd2 Co2 C2",
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"spacegroup": 131
},
{
"id": "mp-1235524",
"created_at": "2022-09-04T14:48:08.161977Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.667946 -0.011801 -3.825696\n-2.142667 6.734372 -3.748405\n-0.067382 0.002965 7.658891\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.252176 0.759890 0.504042 K\n0.709624 0.138454 0.416466 K\n0.496031 0.487982 0.992295 Ba\n0.865752 0.593343 0.735046 Li\n0.000417 0.002456 0.001858 Co\n0.199013 0.816740 0.020049 N\n0.805104 0.193599 0.997773 N\n0.194797 0.193906 0.389402 N\n0.818303 0.817922 0.617504 N\n0.193859 0.193687 0.000103 N\n0.799082 0.818538 0.000146 N\n0.652279 0.168922 0.801409 O\n0.838963 0.341907 0.189260 O\n0.153149 0.655456 0.824318 O\n0.363578 0.848120 0.210890 O\n0.366830 0.169954 0.024195 O\n0.671702 0.652972 0.502206 O\n0.834586 0.656539 0.992272 O\n0.635753 0.846908 0.995481 O\n0.846392 0.850726 0.486581 O\n0.351614 0.344455 0.504681 O\n0.149264 0.167633 0.515061 O\n0.149944 0.342394 0.987297 O\n",
"nsites": 23,
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"elements": [
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"Ba",
"Li",
"Co",
"N",
"O"
],
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"formula_full": "K2 Ba1 Li1 Co1 N6 O12",
"formula_reduced": "K2BaLiCo(NO2)6",
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"spacegroup": 1
},
{
"id": "mp-1094905",
"created_at": "2022-09-04T14:48:08.163005Z",
"structure_string": "Mg1 Ti3\n1.0\n2.856701 0.000000 0.000000\n0.000000 4.858783 0.000000\n0.000000 0.000000 5.279635\nMg Ti\n1 3\ndirect\n0.000000 0.500000 0.322611 Mg\n0.000000 0.000000 0.984332 Ti\n0.500000 0.000000 0.530178 Ti\n0.500000 0.500000 0.829545 Ti\n",
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"density": 3.8046886577485433,
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"volume": 73.28181031283921,
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"formula_full": "Mg1 Ti3",
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"updated_at": "2021-11-28T01:38:26.284000Z",
"spacegroup": 25
},
{
"id": "mp-865743",
"created_at": "2022-09-04T14:48:08.652831Z",
"structure_string": "Ga2 Ir1 Rh1\n1.0\n0.000000 3.052004 3.052004\n3.052004 0.000000 3.052004\n3.052004 3.052004 0.000000\nGa Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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"density": 12.691765795779155,
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"volume": 56.857176769189,
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"formula_full": "Ga2 Ir1 Rh1",
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{
"id": "mp-865755",
"created_at": "2022-09-04T14:48:15.919593Z",
"structure_string": "Yb1 Ce1 Hg2\n1.0\n0.000000 3.796288 3.796288\n3.796288 0.000000 3.796288\n3.796288 3.796288 0.000000\nYb Ce Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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],
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"density": 10.840371929617111,
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"volume": 109.42270637762833,
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"formula_full": "Yb1 Ce1 Hg2",
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{
"id": "mp-1173503",
"created_at": "2022-09-04T14:48:08.170040Z",
"structure_string": "Na4 Pr8 Ti8 Mn4 O36\n1.0\n5.556170 0.000000 0.000000\n0.212801 5.601406 0.000000\n0.116373 0.159682 23.157145\nNa Pr Ti Mn O\n4 8 8 4 36\ndirect\n0.494689 0.483149 0.082774 Na\n0.991579 0.019335 0.583140 Na\n0.989354 0.015935 0.916068 Na\n0.995180 0.019705 0.249911 Na\n0.016295 0.960933 0.750582 Pr\n0.014773 0.961032 0.417186 Pr\n0.011097 0.965688 0.082802 Pr\n0.507026 0.541111 0.917216 Pr\n0.509198 0.540482 0.582843 Pr\n0.509823 0.539853 0.248723 Pr\n0.496458 0.462522 0.416217 Pr\n0.497378 0.462706 0.749953 Pr\n0.483996 0.998366 0.999129 Ti\n0.504511 0.001910 0.662434 Ti\n0.503343 0.001264 0.329113 Ti\n0.517234 0.018719 0.165776 Ti\n0.001520 0.492952 0.837220 Ti\n0.000857 0.492658 0.503570 Ti\n0.018734 0.500404 0.166957 Ti\n0.979797 0.488827 0.001417 Ti\n0.505924 0.001569 0.834513 Mn\n0.504217 0.000728 0.500647 Mn\n0.000743 0.494514 0.666240 Mn\n0.999853 0.494444 0.332231 Mn\n0.430814 0.988437 0.917459 O\n0.423252 0.981914 0.583114 O\n0.424038 0.982259 0.249326 O\n0.773681 0.775191 0.653738 O\n0.772404 0.768426 0.987048 O\n0.777982 0.777352 0.846157 O\n0.776682 0.777288 0.512630 O\n0.771807 0.774795 0.320028 O\n0.763214 0.766826 0.178736 O\n0.266052 0.705303 0.484820 O\n0.268242 0.705512 0.818676 O\n0.293118 0.736231 0.682952 O\n0.291682 0.735877 0.349354 O\n0.260539 0.719090 0.154421 O\n0.274482 0.739702 0.012479 O\n0.924488 0.515154 0.415129 O\n0.925862 0.515032 0.748728 O\n0.930430 0.515539 0.083187 O\n0.082524 0.484829 0.917229 O\n0.080990 0.481258 0.583580 O\n0.077237 0.482186 0.249314 O\n0.729912 0.280670 0.986923 O\n0.721976 0.308857 0.845045 O\n0.721570 0.306859 0.511066 O\n0.688590 0.282676 0.655070 O\n0.686521 0.282426 0.321641 O\n0.716119 0.270825 0.179698 O\n0.222876 0.224920 0.684159 O\n0.225638 0.221293 0.817363 O\n0.221007 0.224268 0.350444 O\n0.218384 0.216122 0.152401 O\n0.227955 0.227249 0.014944 O\n0.225474 0.221792 0.483699 O\n0.586442 0.018628 0.751497 O\n0.584822 0.017810 0.417865 O\n0.579615 0.008600 0.083413 O\n",
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"formula_full": "Na4 Pr8 Ti8 Mn4 O36",
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{
"id": "mp-540268",
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"structure_string": "Li2 Mo4 P6 O24\n1.0\n4.416327 7.676844 0.000000\n-4.416327 7.676844 0.000000\n0.000000 5.098930 7.320490\nLi Mo P O\n2 4 6 24\ndirect\n0.040736 0.357679 0.954392 Li\n0.357679 0.040736 0.454392 Li\n0.360510 0.856152 0.922327 Mo\n0.145090 0.645509 0.573465 Mo\n0.856152 0.360510 0.422327 Mo\n0.645509 0.145090 0.073465 Mo\n0.752712 0.533925 0.757218 P\n0.042541 0.962222 0.741627 P\n0.466682 0.246549 0.748741 P\n0.533925 0.752712 0.257218 P\n0.962222 0.042541 0.241627 P\n0.246549 0.466682 0.248741 P\n0.116807 0.017304 0.057944 O\n0.003753 0.885478 0.410283 O\n0.212545 0.504154 0.416405 O\n0.058940 0.777413 0.745789 O\n0.591459 0.718998 0.760175 O\n0.017304 0.116807 0.557944 O\n0.276723 0.404125 0.753731 O\n0.704740 0.379799 0.940066 O\n0.445349 0.076731 0.764135 O\n0.492362 0.789646 0.094000 O\n0.777413 0.058940 0.245789 O\n0.076731 0.445349 0.264135 O\n0.379799 0.704740 0.440066 O\n0.624005 0.289234 0.569252 O\n0.926295 0.545151 0.750359 O\n0.232605 0.943458 0.729145 O\n0.504154 0.212545 0.916405 O\n0.289234 0.624005 0.069252 O\n0.545151 0.926295 0.250359 O\n0.718998 0.591459 0.260175 O\n0.404125 0.276723 0.253731 O\n0.943458 0.232605 0.229145 O\n0.789646 0.492362 0.594000 O\n0.885478 0.003753 0.910283 O\n",
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"formula_full": "Li2 Mo4 P6 O24",
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{
"id": "mp-755775",
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"structure_string": "Li3 V5 O14\n1.0\n4.385396 -7.595729 0.000000\n4.385396 7.595729 0.000000\n0.000000 0.000000 4.892281\nLi V O\n3 5 14\ndirect\n0.000000 0.617998 0.165589 Li\n0.382002 0.382002 0.165589 Li\n0.617998 0.000000 0.165589 Li\n0.000000 0.224893 0.436190 V\n0.333333 0.666667 0.461778 V\n0.224893 0.000000 0.436190 V\n0.775107 0.775107 0.436190 V\n0.666667 0.333333 0.461778 V\n0.000000 0.825194 0.334796 O\n0.000000 0.226154 0.767654 O\n0.296193 0.833161 0.326835 O\n0.166839 0.463032 0.326835 O\n0.333333 0.666667 0.797844 O\n0.174806 0.174806 0.334796 O\n0.536968 0.703807 0.326835 O\n0.226154 0.000000 0.767654 O\n0.773846 0.773846 0.767654 O\n0.463032 0.166839 0.326835 O\n0.703807 0.536968 0.326835 O\n0.666667 0.333333 0.797844 O\n0.833161 0.296193 0.326835 O\n0.825194 0.000000 0.334796 O\n",
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{
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"structure_string": "Li2 Co2 Si4 O12\n1.0\n4.351244 4.876701 0.000000\n-4.351244 4.876701 0.000000\n0.000000 1.842763 5.011665\nLi Co Si O\n2 2 4 12\ndirect\n0.740994 0.259006 0.750000 Li\n0.259006 0.740994 0.250000 Li\n0.899633 0.100367 0.250000 Co\n0.100367 0.899633 0.750000 Co\n0.793836 0.614675 0.265362 Si\n0.614675 0.793836 0.765362 Si\n0.385325 0.206164 0.234638 Si\n0.206164 0.385325 0.734638 Si\n0.971159 0.797231 0.151226 O\n0.887520 0.371432 0.327603 O\n0.797231 0.971159 0.651226 O\n0.640612 0.647742 0.057260 O\n0.628568 0.112480 0.172397 O\n0.647742 0.640612 0.557260 O\n0.352258 0.359388 0.442740 O\n0.371432 0.887520 0.827603 O\n0.359388 0.352258 0.942740 O\n0.202769 0.028841 0.348774 O\n0.112480 0.628568 0.672397 O\n0.028841 0.202769 0.848774 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-O-Si",
"density": 3.4046059049423887,
"density_atomic": 0.09403259042833387,
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"formula_full": "Li2 Co2 Si4 O12",
"formula_reduced": "LiCo(SiO3)2",
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"energy_uncorrected": -139.5608577,
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"updated_at": "2021-11-28T01:38:32.651000Z",
"spacegroup": 15
},
{
"id": "mp-1235154",
"created_at": "2022-09-04T14:48:08.191880Z",
"structure_string": "Li1 Ti1 V2 Cr1 O10\n1.0\n6.561202 0.000000 0.000000\n0.000000 6.561202 0.000000\n0.000000 0.000000 5.281002\nLi Ti V Cr O\n1 1 2 1 10\ndirect\n0.250000 0.750000 0.000000 Li\n0.750000 0.250000 0.500000 Ti\n0.250000 0.250000 0.610090 V\n0.750000 0.750000 0.389910 V\n0.250000 0.750000 0.500000 Cr\n0.045155 0.750000 0.296344 O\n0.250000 0.250000 0.303302 O\n0.250000 0.545155 0.703656 O\n0.250000 0.954845 0.703656 O\n0.454845 0.750000 0.296344 O\n0.519968 0.250000 0.699070 O\n0.750000 0.019968 0.300930 O\n0.750000 0.480032 0.300930 O\n0.750000 0.750000 0.696698 O\n0.980032 0.250000 0.699070 O\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "Cr-Li-O-Ti-V",
"density": 2.6928788965710897,
"density_atomic": 0.06597936171825243,
"volume": 227.34381796619326,
"volume_molar": 9.127309818054885,
"formula_full": "Li1 Ti1 V2 Cr1 O10",
"formula_reduced": "LiTiV2CrO10",
"formula_anonymous": "ABCD2E10",
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"energy_uncorrected": -110.04897304,
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"updated_at": "2021-11-28T01:38:27.036000Z",
"spacegroup": 115
},
{
"id": "mp-413",
"created_at": "2022-09-04T14:48:08.205180Z",
"structure_string": "U2 P4\n1.0\n3.777556 0.000000 0.000000\n0.000000 3.777556 0.000000\n0.000000 0.000000 7.700391\nU P\n2 4\ndirect\n0.000000 0.500000 0.281899 U\n0.500000 0.000000 0.718101 U\n0.000000 0.500000 0.643339 P\n0.500000 0.000000 0.356661 P\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 P\n",
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"elements": [
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],
"chemical_system": "P-U",
"density": 9.066332263263115,
"density_atomic": 0.05460301833426822,
"volume": 109.88403540751646,
"volume_molar": 11.02895214168147,
"formula_full": "U2 P4",
"formula_reduced": "UP2",
"formula_anonymous": "AB2",
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"energy_above_hull": null,
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"total_magnetization": 2.3139935,
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"updated_at": "2021-11-28T01:38:25.148000Z",
"spacegroup": 129
}
]
}