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{
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{
"id": "mp-862742",
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"structure_string": "Pm2 Zn1 Ge1\n1.0\n0.000000 3.647210 3.647210\n3.647210 0.000000 3.647210\n3.647210 3.647210 0.000000\nPm Zn Ge\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Pm\n0.250000 0.250000 0.250000 Pm\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ge\n",
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{
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"structure_string": "Ga2 Pd1 Br8\n1.0\n4.415064 6.661274 0.000000\n-4.415064 6.661274 0.000000\n0.000000 1.188118 7.671076\nGa Pd Br\n2 1 8\ndirect\n0.211998 0.211998 0.669928 Ga\n0.788002 0.788002 0.330072 Ga\n0.000000 0.000000 0.000000 Pd\n0.692645 0.084705 0.155477 Br\n0.084705 0.692645 0.155477 Br\n0.307355 0.915295 0.844523 Br\n0.621134 0.621134 0.288481 Br\n0.915295 0.307355 0.844523 Br\n0.180125 0.180125 0.385874 Br\n0.819875 0.819875 0.614126 Br\n0.378866 0.378866 0.711519 Br\n",
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"formula_full": "Ga2 Pd1 Br8",
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{
"id": "mp-1197552",
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"structure_string": "U8 Pb4 Se20\n1.0\n7.822693 0.000000 0.000000\n0.000000 8.108500 0.000000\n0.000000 0.000000 12.886077\nU Pb Se\n8 4 20\ndirect\n0.520021 0.501733 0.320832 U\n0.979979 0.998267 0.820832 U\n0.479979 0.001733 0.679168 U\n0.020021 0.498267 0.179168 U\n0.479979 0.498267 0.679168 U\n0.020021 0.001733 0.179168 U\n0.520021 0.998267 0.320832 U\n0.979979 0.501733 0.820832 U\n0.066601 0.750000 0.490889 Pb\n0.433399 0.750000 0.990889 Pb\n0.933399 0.250000 0.509111 Pb\n0.566601 0.250000 0.009111 Pb\n0.828166 0.960960 0.620061 Se\n0.671834 0.539040 0.120061 Se\n0.171834 0.460960 0.379939 Se\n0.328166 0.039040 0.879939 Se\n0.171834 0.039040 0.379939 Se\n0.328166 0.460960 0.879939 Se\n0.828166 0.539040 0.620061 Se\n0.671834 0.960960 0.120061 Se\n0.825590 0.750000 0.311482 Se\n0.674410 0.750000 0.811482 Se\n0.174410 0.250000 0.688518 Se\n0.325590 0.250000 0.188518 Se\n0.482086 0.750000 0.498733 Se\n0.017914 0.750000 0.998733 Se\n0.517914 0.250000 0.501267 Se\n0.982086 0.250000 0.001267 Se\n0.197080 0.750000 0.713309 Se\n0.302920 0.750000 0.213309 Se\n0.802920 0.250000 0.286691 Se\n0.697080 0.250000 0.786691 Se\n",
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"formula_full": "U8 Pb4 Se20",
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"spacegroup": 62
},
{
"id": "mp-1208400",
"created_at": "2022-09-04T14:44:52.497440Z",
"structure_string": "Ti10 Mn2 Sn6\n1.0\n4.126196 -7.146781 0.000000\n4.126196 7.146781 0.000000\n0.000000 0.000000 5.486391\nTi Mn Sn\n10 2 6\ndirect\n0.245586 0.000000 0.750000 Ti\n0.754414 0.000000 0.250000 Ti\n0.000000 0.245586 0.750000 Ti\n0.000000 0.754414 0.250000 Ti\n0.754414 0.754414 0.750000 Ti\n0.245586 0.245586 0.250000 Ti\n0.333333 0.666667 0.500000 Ti\n0.666667 0.333333 0.500000 Ti\n0.666667 0.333333 0.000000 Ti\n0.333333 0.666667 0.000000 Ti\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.605194 0.000000 0.750000 Sn\n0.394806 0.000000 0.250000 Sn\n0.000000 0.605194 0.750000 Sn\n0.000000 0.394806 0.250000 Sn\n0.394806 0.394806 0.750000 Sn\n0.605194 0.605194 0.250000 Sn\n",
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"formula_full": "Ti10 Mn2 Sn6",
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"spacegroup": 193
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{
"id": "mp-22542",
"created_at": "2022-09-04T14:44:52.500684Z",
"structure_string": "Tm3 Pb1 C1\n1.0\n4.836661 0.000000 0.000000\n0.000000 4.836661 0.000000\n0.000000 0.000000 4.836661\nTm Pb C\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 C\n",
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"density": 10.655080751253381,
"density_atomic": 0.0441909214775636,
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"formula_full": "Tm3 Pb1 C1",
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"spacegroup": 221
},
{
"id": "mp-1207439",
"created_at": "2022-09-04T14:44:52.504430Z",
"structure_string": "Zr5 Zn39\n1.0\n0.000000 -8.602635 0.000000\n6.401781 -4.301317 -6.236184\n6.383589 -4.301317 6.271772\nZr Zn\n5 39\ndirect\n0.571838 0.647844 0.208480 Zr\n0.428162 0.352156 0.791520 Zr\n0.000000 0.000000 0.000000 Zr\n0.770919 0.803780 0.654382 Zr\n0.229081 0.196220 0.345618 Zr\n0.784181 0.339885 0.091752 Zn\n0.215819 0.660115 0.908248 Zn\n0.687158 0.707359 0.442615 Zn\n0.312842 0.292641 0.557385 Zn\n0.837132 0.292641 0.557385 Zn\n0.162868 0.707359 0.442615 Zn\n0.629107 0.160520 0.271569 Zn\n0.370893 0.839480 0.728431 Zn\n0.061196 0.839480 0.728431 Zn\n0.938804 0.160520 0.271569 Zn\n0.219170 0.437848 0.123813 Zn\n0.780830 0.562152 0.876187 Zn\n0.533866 0.196014 0.048591 Zn\n0.466134 0.803986 0.951409 Zn\n0.778471 0.803986 0.951409 Zn\n0.221529 0.196014 0.048591 Zn\n0.000000 0.500000 0.500000 Zn\n0.587336 0.945254 0.199044 Zn\n0.412664 0.054746 0.800956 Zn\n0.731635 0.054746 0.800956 Zn\n0.268365 0.945254 0.199044 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.361214 0.447750 0.296784 Zn\n0.638786 0.552250 0.703216 Zn\n0.105747 0.552250 0.703216 Zn\n0.894253 0.447750 0.296784 Zn\n0.596651 0.387288 0.419411 Zn\n0.403349 0.612712 0.580589 Zn\n0.654440 0.131265 0.559855 Zn\n0.345560 0.868735 0.440145 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.210601 0.722220 0.162529 Zn\n0.789399 0.277780 0.837471 Zn\n0.095349 0.277780 0.837471 Zn\n0.904651 0.722220 0.162529 Zn\n0.878483 0.901860 0.341175 Zn\n0.121517 0.098140 0.658825 Zn\n",
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{
"id": "mp-1043751",
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"structure_string": "Ca2 Ta2 Ti2 P6 O24\n1.0\n8.901957 -0.122449 -0.078831\n4.596808 7.610615 -0.081642\n4.602173 2.550323 7.186137\nCa Ta Ti P O\n2 2 2 6 24\ndirect\n0.001881 0.002217 0.002058 Ca\n0.502642 0.502365 0.502666 Ca\n0.354901 0.354998 0.355265 Ta\n0.855149 0.854724 0.855038 Ta\n0.145702 0.146019 0.145241 Ti\n0.646225 0.646008 0.646342 Ti\n0.038619 0.456815 0.751044 P\n0.456781 0.751694 0.038682 P\n0.751467 0.038480 0.457077 P\n0.251763 0.956631 0.538747 P\n0.538605 0.251748 0.957024 P\n0.956844 0.538609 0.251563 P\n0.118795 0.509017 0.297680 O\n0.297702 0.119330 0.509078 O\n0.060641 0.273597 0.914242 O\n0.509172 0.298299 0.118267 O\n0.008954 0.619014 0.797504 O\n0.225917 0.439213 0.585177 O\n0.273736 0.914754 0.060891 O\n0.439268 0.584994 0.226096 O\n0.200984 0.992376 0.381350 O\n0.585320 0.226044 0.439552 O\n0.085326 0.939228 0.725860 O\n0.381300 0.199941 0.993246 O\n0.618658 0.798025 0.008736 O\n0.914685 0.060450 0.273766 O\n0.414918 0.773533 0.561810 O\n0.797732 0.008716 0.618782 O\n0.561533 0.414806 0.773707 O\n0.726164 0.085323 0.939151 O\n0.773610 0.561293 0.414745 O\n0.992636 0.381431 0.200255 O\n0.492760 0.699658 0.881589 O\n0.938962 0.726048 0.085244 O\n0.699176 0.881415 0.493285 O\n0.881466 0.493181 0.699233 O\n",
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{
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{
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.6654245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.5654673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.169000Z",
"spacegroup": 194
},
{
"id": "mp-1025576",
"created_at": "2022-09-04T14:44:53.175330Z",
"structure_string": "Te6 Mo3\n1.0\n1.779355 -3.081934 0.000000\n1.779355 3.081934 0.000000\n0.000000 0.000000 33.019968\nTe Mo\n6 3\ndirect\n0.000000 0.000000 0.945195 Te\n0.333333 0.666667 0.712811 Te\n0.333333 0.666667 0.177579 Te\n0.333333 0.666667 0.822421 Te\n0.333333 0.666667 0.287189 Te\n0.000000 0.000000 0.054805 Te\n0.000000 0.000000 0.767616 Mo\n0.000000 0.000000 0.232384 Mo\n0.333333 0.666667 0.000000 Mo\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Te",
"Mo"
],
"chemical_system": "Mo-Te",
"density": 4.830121731456641,
"density_atomic": 0.024851346726222218,
"volume": 362.1534116098237,
"volume_molar": 24.23265357142863,
"formula_full": "Te6 Mo3",
"formula_reduced": "Te2Mo",
"formula_anonymous": "AB2",
"energy": -56.403282110000006,
"energy_per_atom": -6.267031345555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.87128211,
"band_gap": 1.1526,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.135000Z",
"spacegroup": 187
}
]
}