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{
"id": "mp-754358",
"created_at": "2022-09-04T14:40:53.559809Z",
"structure_string": "Zn2 Se2 O8\n1.0\n2.788348 -4.145526 0.000000\n2.788348 4.145526 0.000000\n0.000000 0.000000 6.597167\nZn Se O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.649084 0.350916 0.250000 Se\n0.350916 0.649084 0.750000 Se\n0.228303 0.280836 0.750000 O\n0.280836 0.228303 0.250000 O\n0.754886 0.245114 0.036716 O\n0.754886 0.245114 0.463284 O\n0.245114 0.754886 0.536716 O\n0.245114 0.754886 0.963284 O\n0.771697 0.719164 0.250000 O\n0.719164 0.771697 0.750000 O\n",
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{
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{
"id": "mp-1207090",
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"structure_string": "Cu1 Sn1 Pd2\n1.0\n4.002297 0.000000 0.000000\n0.000000 4.002297 0.000000\n0.000000 0.000000 3.906032\nCu Sn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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"formula_full": "Cu1 Sn1 Pd2",
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"spacegroup": 123
},
{
"id": "mp-1232061",
"created_at": "2022-09-04T14:45:12.707754Z",
"structure_string": "Sm8 Mg4 Se16\n1.0\n4.092268 0.000000 0.000000\n0.000000 13.353216 0.000000\n0.000000 0.000000 14.510435\nSm Mg Se\n8 4 16\ndirect\n0.250000 0.117860 0.073545 Sm\n0.750000 0.882140 0.926455 Sm\n0.750000 0.382140 0.573545 Sm\n0.250000 0.617860 0.426455 Sm\n0.250000 0.137987 0.703729 Sm\n0.750000 0.862013 0.296271 Sm\n0.750000 0.362013 0.203729 Sm\n0.250000 0.637987 0.796271 Sm\n0.750000 0.107902 0.460025 Mg\n0.250000 0.892098 0.539975 Mg\n0.250000 0.392098 0.960025 Mg\n0.750000 0.607902 0.039975 Mg\n0.750000 0.003204 0.615726 Se\n0.250000 0.996796 0.384274 Se\n0.250000 0.496796 0.115726 Se\n0.750000 0.503204 0.884274 Se\n0.250000 0.028999 0.882892 Se\n0.750000 0.971001 0.117108 Se\n0.750000 0.471001 0.382892 Se\n0.250000 0.528999 0.617108 Se\n0.250000 0.224080 0.246304 Se\n0.750000 0.775920 0.753696 Se\n0.750000 0.275920 0.746304 Se\n0.250000 0.724080 0.253696 Se\n0.750000 0.264898 0.014084 Se\n0.250000 0.735102 0.985916 Se\n0.250000 0.235102 0.514084 Se\n0.750000 0.764898 0.485916 Se\n",
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},
{
"id": "mp-1218484",
"created_at": "2022-09-04T14:42:25.944656Z",
"structure_string": "Sr2 Al4 Si4 O16\n1.0\n-2.620048 -4.538056 0.000000\n-5.240093 -0.000001 -0.000002\n-0.000005 0.000003 -15.429027\nSr Al Si O\n2 4 4 16\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.666665 0.666667 0.645779 Al\n0.333335 0.333333 0.354221 Al\n0.666668 0.666667 0.145779 Al\n0.333332 0.333333 0.854221 Al\n0.333332 0.333333 0.639362 Si\n0.666668 0.666667 0.360638 Si\n0.333335 0.333333 0.139362 Si\n0.666665 0.666667 0.860638 Si\n0.666662 0.666668 0.756875 O\n0.333331 0.333332 0.743125 O\n0.333338 0.333332 0.243125 O\n0.666669 0.666668 0.256875 O\n0.398656 0.011548 0.601028 O\n0.011547 0.589794 0.601028 O\n0.589793 0.398657 0.601028 O\n0.601344 0.988452 0.398972 O\n0.988453 0.410206 0.398972 O\n0.410207 0.601343 0.398972 O\n0.589796 0.011548 0.101028 O\n0.011550 0.398657 0.101028 O\n0.398659 0.589794 0.101028 O\n0.410204 0.988452 0.898972 O\n0.988450 0.601343 0.898972 O\n0.601341 0.410206 0.898972 O\n",
"nsites": 26,
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"elements": [
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"chemical_system": "Al-O-Si-Sr",
"density": 2.9485956266381255,
"density_atomic": 0.07086405681913532,
"volume": 366.8996832394057,
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"formula_full": "Sr2 Al4 Si4 O16",
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"energy": -208.75111133,
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},
{
"id": "mp-1096321",
"created_at": "2022-09-04T14:46:59.865391Z",
"structure_string": "Mg2 Zn1 Au1\n1.0\n-5.371416 5.643807 7.976551\n5.371416 -5.643807 7.976551\n5.371416 5.643807 -7.976551\nMg Zn Au\n2 1 1\ndirect\n0.000000 0.257701 0.257701 Mg\n0.000000 0.742299 0.742299 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Au\n",
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"volume": 967.2440792600221,
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"formula_full": "Mg2 Zn1 Au1",
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{
"id": "mp-1204192",
"created_at": "2022-09-04T14:42:07.451744Z",
"structure_string": "Ba4 V4 Te4 O22\n1.0\n7.786780 0.000000 0.000000\n0.000000 7.696560 0.000000\n0.000000 0.615928 9.690538\nBa V Te O\n4 4 4 22\ndirect\n0.750000 0.365661 0.571738 Ba\n0.250000 0.634339 0.428262 Ba\n0.750000 0.631399 0.141805 Ba\n0.250000 0.368601 0.858195 Ba\n0.250000 0.815708 0.012390 V\n0.750000 0.184292 0.987610 V\n0.750000 0.889967 0.422984 V\n0.250000 0.110033 0.577016 V\n0.536249 0.786838 0.760020 Te\n0.036249 0.213162 0.239980 Te\n0.463751 0.213162 0.239980 Te\n0.963751 0.786838 0.760020 Te\n0.750000 0.693339 0.852334 O\n0.250000 0.306661 0.147666 O\n0.480435 0.581286 0.679449 O\n0.980435 0.418714 0.320551 O\n0.519565 0.418714 0.320551 O\n0.019565 0.581286 0.679449 O\n0.750000 0.838243 0.610202 O\n0.250000 0.161757 0.389798 O\n0.433334 0.696291 0.947834 O\n0.933334 0.303709 0.052166 O\n0.566666 0.303709 0.052166 O\n0.066666 0.696291 0.947834 O\n0.250000 0.017166 0.936092 O\n0.750000 0.982834 0.063908 O\n0.250000 0.820329 0.184685 O\n0.750000 0.179671 0.815315 O\n0.574853 0.795509 0.355569 O\n0.074853 0.204491 0.644431 O\n0.425147 0.204491 0.644431 O\n0.925147 0.795509 0.355569 O\n0.750000 0.115691 0.380445 O\n0.250000 0.884309 0.619555 O\n",
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{
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{
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"structure_string": "Na1 Y1 Au2\n1.0\n-5.641329 6.029804 8.526378\n5.641329 -6.029804 8.526378\n5.641329 6.029804 -8.526378\nNa Y Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Y\n0.000000 0.256457 0.256457 Au\n0.000000 0.743543 0.743543 Au\n",
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{
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{
"id": "mp-1048854",
"created_at": "2022-09-04T14:41:17.083768Z",
"structure_string": "Ho2 Zn2 Sn4 O12\n1.0\n5.500245 0.000000 0.000000\n0.000000 5.977123 0.000000\n0.000000 0.000000 8.074166\nHo Zn Sn O\n2 2 4 12\ndirect\n0.027918 0.667903 0.000000 Ho\n0.527918 0.332097 0.500000 Ho\n0.516707 0.336360 0.000000 Zn\n0.016707 0.663640 0.500000 Zn\n0.006291 0.218762 0.750691 Sn\n0.006291 0.218762 0.249309 Sn\n0.506291 0.781238 0.250691 Sn\n0.506291 0.781238 0.749309 Sn\n0.141325 0.226219 0.500000 O\n0.164118 0.915867 0.813635 O\n0.164118 0.915867 0.186365 O\n0.299871 0.448401 0.819340 O\n0.299871 0.448401 0.180660 O\n0.367977 0.699382 0.500000 O\n0.641325 0.773781 0.000000 O\n0.664118 0.084133 0.313635 O\n0.664118 0.084133 0.686365 O\n0.799871 0.551599 0.680660 O\n0.799871 0.551599 0.319340 O\n0.867977 0.300618 0.000000 O\n",
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"nelements": 4,
"elements": [
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"Sn",
"O"
],
"chemical_system": "Ho-O-Sn-Zn",
"density": 7.053394137946402,
"density_atomic": 0.07534563436296676,
"volume": 265.4433819437086,
"volume_molar": 7.992687049377277,
"formula_full": "Ho2 Zn2 Sn4 O12",
"formula_reduced": "HoZn(SnO3)2",
"formula_anonymous": "ABC2D6",
"energy": -133.91506646,
"energy_per_atom": -6.695753323,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -125.67106646,
"band_gap": 0.0,
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"total_magnetization": 0.0001195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.014000Z",
"spacegroup": 31
},
{
"id": "mp-1216198",
"created_at": "2022-09-04T14:46:00.625627Z",
"structure_string": "Y14 O12 F18\n1.0\n2.806260 19.520801 0.000000\n-2.806260 19.520801 0.000000\n0.000000 0.006967 5.502217\nY O F\n14 12 18\ndirect\n0.673976 0.113619 0.298861 Y\n0.886381 0.326024 0.701139 Y\n0.169429 0.618613 0.701798 Y\n0.381387 0.830571 0.298202 Y\n0.543346 0.103657 0.707767 Y\n0.896343 0.456654 0.292233 Y\n0.068798 0.578359 0.288581 Y\n0.421641 0.931202 0.711419 Y\n0.545264 0.955944 0.276959 Y\n0.044056 0.454736 0.723041 Y\n0.705953 0.223426 0.707127 Y\n0.776574 0.294047 0.292873 Y\n0.207040 0.722397 0.292488 Y\n0.277603 0.792960 0.707512 Y\n0.448768 0.407633 0.478848 O\n0.592367 0.551232 0.521152 O\n0.947963 0.908078 0.520918 O\n0.091922 0.052037 0.479082 O\n0.979262 0.020738 0.500000 O\n0.479067 0.520933 0.500000 O\n0.355927 0.357692 0.469773 O\n0.642308 0.644073 0.530227 O\n0.853749 0.855938 0.529223 O\n0.144062 0.146251 0.470777 O\n0.299474 0.268309 0.464130 O\n0.731691 0.700526 0.535870 O\n0.849787 0.020759 0.034646 F\n0.979241 0.150213 0.965354 F\n0.349318 0.521424 0.964281 F\n0.478576 0.650682 0.035719 F\n0.486691 0.252094 0.946006 F\n0.747906 0.513309 0.053994 F\n0.992726 0.747385 0.056993 F\n0.252615 0.007274 0.943007 F\n0.682539 0.928641 0.089972 F\n0.071359 0.317461 0.910028 F\n0.173390 0.439718 0.909826 F\n0.560282 0.826610 0.090174 F\n0.412758 0.085154 0.892634 F\n0.914846 0.587242 0.107366 F\n0.801758 0.769710 0.548165 F\n0.230290 0.198242 0.451835 F\n0.582353 0.417647 0.000000 F\n0.083210 0.916790 0.000000 F\n",
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"elements": [
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"F"
],
"chemical_system": "F-O-Y",
"density": 4.8994277420281325,
"density_atomic": 0.07298933827515885,
"volume": 602.8277696411851,
"volume_molar": 8.250712915491071,
"formula_full": "Y14 O12 F18",
"formula_reduced": "Y7(O2F3)3",
"formula_anonymous": "A6B7C9",
"energy": -371.9609428,
"energy_per_atom": -8.45365779090909,
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"formation_energy": null,
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"energy_uncorrected": -355.4009428,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.310000Z",
"spacegroup": 5
}
]
}