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{
"id": "mp-567314",
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"structure_string": "Er4 Ni4\n1.0\n4.082115 0.000000 0.000000\n0.000000 5.387410 0.000000\n0.000000 0.000000 7.012558\nEr Ni\n4 4\ndirect\n0.750000 0.869730 0.820776 Er\n0.250000 0.130270 0.179224 Er\n0.250000 0.369730 0.679224 Er\n0.750000 0.630270 0.320776 Er\n0.250000 0.875142 0.537567 Ni\n0.750000 0.124858 0.462433 Ni\n0.750000 0.375142 0.962433 Ni\n0.250000 0.624858 0.037567 Ni\n",
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{
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{
"id": "mp-1186636",
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"structure_string": "Pm2 Rh6\n1.0\n2.966073 -5.137389 0.000000\n2.966073 5.137389 0.000000\n0.000000 0.000000 4.642223\nPm Rh\n2 6\ndirect\n0.333333 0.666667 0.750000 Pm\n0.666667 0.333333 0.250000 Pm\n0.154464 0.308927 0.250000 Rh\n0.691073 0.845536 0.250000 Rh\n0.154464 0.845536 0.250000 Rh\n0.845536 0.691073 0.750000 Rh\n0.308927 0.154464 0.750000 Rh\n0.845536 0.154464 0.750000 Rh\n",
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{
"id": "mp-7262",
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"structure_string": "Zn8 As16\n1.0\n7.801521 0.000000 0.000000\n0.000000 8.144178 0.000000\n0.000000 2.036246 9.184377\nZn As\n8 16\ndirect\n0.251318 0.605605 0.080813 Zn\n0.751318 0.894395 0.919187 Zn\n0.748682 0.394395 0.919187 Zn\n0.248682 0.105605 0.080813 Zn\n0.899317 0.777060 0.388739 Zn\n0.399317 0.722940 0.611261 Zn\n0.100683 0.222940 0.611261 Zn\n0.600683 0.277060 0.388739 Zn\n0.575767 0.780575 0.385110 As\n0.075767 0.719425 0.614890 As\n0.424233 0.219425 0.614890 As\n0.924233 0.280575 0.385110 As\n0.988096 0.567147 0.238184 As\n0.488096 0.932853 0.761816 As\n0.011904 0.432853 0.761816 As\n0.511904 0.067147 0.238184 As\n0.508779 0.563740 0.243156 As\n0.008779 0.936260 0.756844 As\n0.491221 0.436260 0.756844 As\n0.991221 0.063740 0.243156 As\n0.745370 0.607598 0.067380 As\n0.245370 0.892402 0.932620 As\n0.254630 0.392402 0.932620 As\n0.754630 0.107598 0.067380 As\n",
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{
"id": "mp-1220969",
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"structure_string": "Na1 Si68\n1.0\n17.269051 -5.206478 0.000000\n17.269051 5.206478 0.000000\n15.699340 0.000000 8.880216\nNa Si\n1 68\ndirect\n0.062505 0.062505 0.062505 Na\n0.252734 0.252734 0.876696 Si\n0.752682 0.752682 0.376699 Si\n0.449229 0.680212 0.055864 Si\n0.949671 0.179624 0.555958 Si\n0.680212 0.449229 0.055864 Si\n0.179624 0.949671 0.555958 Si\n0.367948 0.367948 0.761451 Si\n0.867782 0.867782 0.261688 Si\n0.055864 0.449229 0.680212 Si\n0.555958 0.949671 0.179624 Si\n0.876696 0.252734 0.252734 Si\n0.376699 0.752682 0.752682 Si\n0.761451 0.367948 0.367948 Si\n0.261688 0.867782 0.867782 Si\n0.055864 0.680212 0.449229 Si\n0.555958 0.179624 0.949671 Si\n0.449229 0.055864 0.680212 Si\n0.949671 0.555958 0.179624 Si\n0.367948 0.761451 0.367948 Si\n0.867782 0.261688 0.867782 Si\n0.252734 0.876696 0.252734 Si\n0.752682 0.376699 0.752682 Si\n0.680212 0.055864 0.449229 Si\n0.179624 0.555958 0.949671 Si\n0.247030 0.247030 0.623793 Si\n0.747296 0.747296 0.123203 Si\n0.050366 0.820432 0.443825 Si\n0.550336 0.320254 0.944136 Si\n0.820432 0.050366 0.443825 Si\n0.320254 0.550336 0.944136 Si\n0.132182 0.132182 0.738526 Si\n0.632225 0.632225 0.238348 Si\n0.443825 0.050366 0.820432 Si\n0.944136 0.550336 0.320254 Si\n0.623793 0.247030 0.247030 Si\n0.123203 0.747296 0.747296 Si\n0.738526 0.132182 0.132182 Si\n0.238348 0.632225 0.632225 Si\n0.443825 0.820432 0.050366 Si\n0.944136 0.320254 0.550336 Si\n0.050366 0.443825 0.820432 Si\n0.550336 0.944136 0.320254 Si\n0.132182 0.738526 0.132182 Si\n0.632225 0.238348 0.632225 Si\n0.247030 0.623793 0.247030 Si\n0.747296 0.123203 0.747296 Si\n0.820432 0.443825 0.050366 Si\n0.320254 0.944136 0.550336 Si\n0.687469 0.687469 0.687469 Si\n0.187519 0.187519 0.187519 Si\n0.812508 0.812508 0.812508 Si\n0.312512 0.312512 0.312512 Si\n0.141348 0.141348 0.141348 Si\n0.641410 0.641410 0.641410 Si\n0.456758 0.825948 0.825948 Si\n0.957056 0.325762 0.325762 Si\n0.825948 0.456758 0.825948 Si\n0.325762 0.957056 0.325762 Si\n0.825948 0.825948 0.456758 Si\n0.325762 0.325762 0.957056 Si\n0.358525 0.358525 0.358525 Si\n0.858609 0.858609 0.858609 Si\n0.042905 0.674342 0.674342 Si\n0.542740 0.174277 0.174277 Si\n0.674342 0.042905 0.674342 Si\n0.174277 0.542740 0.174277 Si\n0.674342 0.674342 0.042905 Si\n0.174277 0.174277 0.542740 Si\n",
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{
"id": "mp-862601",
"created_at": "2022-09-04T14:43:20.798423Z",
"structure_string": "Rh2 I4\n1.0\n6.405874 0.000000 0.000000\n0.000000 6.405874 0.000000\n0.000000 0.000000 4.189188\nRh I\n2 4\ndirect\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.305036 0.305036 0.000000 I\n0.694964 0.694964 0.000000 I\n0.194964 0.805036 0.500000 I\n0.805036 0.194964 0.500000 I\n",
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{
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"structure_string": "La2 Zn4\n1.0\n-2.351194 3.792570 3.813590\n2.351194 -3.792570 3.813590\n2.351194 3.792570 -3.813590\nLa Zn\n2 4\ndirect\n0.207181 0.750000 0.457181 La\n0.792819 0.250000 0.542819 La\n0.397186 0.562083 0.835103 Zn\n0.602814 0.437917 0.164897 Zn\n0.226980 0.062083 0.164897 Zn\n0.773020 0.937917 0.835103 Zn\n",
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{
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"created_at": "2022-09-04T14:43:51.543939Z",
"structure_string": "Ge1 Se1\n1.0\n0.000000 2.832861 2.832861\n2.832861 0.000000 2.832861\n2.832861 2.832861 0.000000\nGe Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Se\n",
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{
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"structure_string": "Na6 Pu6\n1.0\n4.100586 3.610003 -0.588004\n-5.680125 4.637277 5.451782\n-1.785795 -6.024608 6.506199\nNa Pu\n6 6\ndirect\n0.344186 0.872317 0.196526 Na\n0.388092 0.266531 0.967703 Na\n0.940636 0.935182 0.671102 Na\n0.655814 0.127683 0.803474 Na\n0.611908 0.733469 0.032297 Na\n0.059364 0.064818 0.328898 Na\n0.244770 0.464911 0.179373 Pu\n0.729713 0.343317 0.450476 Pu\n0.078785 0.437193 0.370145 Pu\n0.755230 0.535089 0.820627 Pu\n0.270287 0.656683 0.549524 Pu\n0.921215 0.562807 0.629855 Pu\n",
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{
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"structure_string": "Mo2 Se4\n1.0\n1.663474 -2.881222 0.000000\n1.663474 2.881222 0.000000\n0.000000 0.000000 25.451423\nMo Se\n2 4\ndirect\n0.666667 0.333333 0.151774 Mo\n0.333333 0.666667 0.848226 Mo\n0.333333 0.666667 0.217491 Se\n0.666667 0.333333 0.913944 Se\n0.333333 0.666667 0.086056 Se\n0.666667 0.333333 0.782509 Se\n",
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{
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"id": "mp-1075302",
"created_at": "2022-09-04T14:43:54.746074Z",
"structure_string": "Mg6 Si8\n1.0\n4.409235 0.000000 0.000000\n-1.560525 7.972447 0.000000\n-0.970647 -3.231463 7.519755\nMg Si\n6 8\ndirect\n0.979289 0.320464 0.788736 Mg\n0.468158 0.121978 0.944459 Mg\n0.995103 0.623462 0.558052 Mg\n0.199843 0.338439 0.254793 Mg\n0.284810 0.026883 0.538524 Mg\n0.620360 0.730149 0.895877 Mg\n0.506197 0.721428 0.401376 Si\n0.608468 0.506312 0.105831 Si\n0.444301 0.397457 0.612299 Si\n0.731931 0.242029 0.411179 Si\n0.822095 0.950507 0.724081 Si\n0.735502 0.928132 0.271736 Si\n0.134425 0.634296 0.087909 Si\n0.222637 0.958313 0.151708 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3275292207831404,
"density_atomic": 0.05296261958678562,
"volume": 264.3373781211731,
"volume_molar": 11.370549279821779,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.2758654,
"energy_per_atom": -3.591133242857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.8438654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0096507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.387000Z",
"spacegroup": 1
}
]
}