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{
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"results": [
{
"id": "mp-358",
"created_at": "2022-09-04T14:46:11.540999Z",
"structure_string": "Hg3 Te3\n1.0\n2.357628 -4.083532 0.000000\n2.357628 4.083532 0.000000\n0.000000 0.000000 10.413739\nHg Te\n3 3\ndirect\n0.329171 0.329171 0.000000 Hg\n0.000000 0.670829 0.666667 Hg\n0.670829 0.000000 0.333333 Hg\n0.482087 0.482087 0.500000 Te\n0.000000 0.517913 0.166667 Te\n0.517913 0.000000 0.833333 Te\n",
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{
"id": "mp-1214265",
"created_at": "2022-09-04T14:46:11.545302Z",
"structure_string": "Bi12 Br5 O16\n1.0\n1.998261 15.684250 0.000000\n-1.998261 15.684250 0.000000\n0.000000 0.088193 10.232373\nBi Br O\n12 5 16\ndirect\n0.531281 0.531281 0.231652 Bi\n0.468719 0.468719 0.768348 Bi\n0.827322 0.827322 0.237950 Bi\n0.172678 0.172678 0.762050 Bi\n0.413102 0.413102 0.395206 Bi\n0.586898 0.586898 0.604794 Bi\n0.648679 0.648679 0.067463 Bi\n0.351321 0.351321 0.932537 Bi\n0.704893 0.704893 0.440854 Bi\n0.295107 0.295107 0.559146 Bi\n0.941527 0.941527 0.075670 Bi\n0.058473 0.058473 0.924330 Bi\n0.222173 0.222173 0.187440 Br\n0.777827 0.777827 0.812560 Br\n0.000000 0.000000 0.500000 Br\n0.887452 0.887452 0.653499 Br\n0.112548 0.112548 0.346501 Br\n0.573565 0.573565 0.051306 O\n0.426435 0.426435 0.948694 O\n0.867240 0.867240 0.028776 O\n0.132760 0.132760 0.971224 O\n0.981385 0.981385 0.867899 O\n0.018615 0.018615 0.132101 O\n0.458125 0.458125 0.215867 O\n0.541875 0.541875 0.784133 O\n0.777171 0.777171 0.462399 O\n0.222829 0.222829 0.537601 O\n0.658608 0.658608 0.614072 O\n0.341392 0.341392 0.385928 O\n0.323261 0.323261 0.125181 O\n0.676739 0.676739 0.874819 O\n0.897051 0.897051 0.294859 O\n0.102949 0.102949 0.705141 O\n",
"nsites": 33,
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"volume": 641.3902107803286,
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"formula_full": "Bi12 Br5 O16",
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"energy": -185.99505458,
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"updated_at": "2021-11-28T01:37:19.189000Z",
"spacegroup": 12
},
{
"id": "mp-1106292",
"created_at": "2022-09-04T14:46:06.923872Z",
"structure_string": "C8 Se4 N8\n1.0\n3.933095 -4.195964 0.000000\n3.933095 4.195964 0.000000\n0.000000 0.000000 14.036702\nC Se N\n8 4 8\ndirect\n0.351449 0.022214 0.624290 C\n0.977786 0.648551 0.375710 C\n0.477786 0.148551 0.124290 C\n0.851449 0.522214 0.875710 C\n0.648551 0.977786 0.375710 C\n0.022214 0.351449 0.624290 C\n0.522214 0.851449 0.875710 C\n0.148551 0.477786 0.124290 C\n0.349003 0.349003 0.624482 Se\n0.650997 0.650997 0.375518 Se\n0.150997 0.150997 0.124482 Se\n0.849003 0.849003 0.875518 Se\n0.390526 0.825274 0.623728 N\n0.174726 0.609474 0.376272 N\n0.674726 0.109474 0.123728 N\n0.890526 0.325274 0.876272 N\n0.609474 0.174726 0.376272 N\n0.825274 0.390526 0.623728 N\n0.325274 0.890526 0.876272 N\n0.109474 0.674726 0.123728 N\n",
"nsites": 20,
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"elements": [
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"chemical_system": "C-N-Se",
"density": 1.8780272062838974,
"density_atomic": 0.04316867612782948,
"volume": 463.2988961898378,
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"formula_full": "C8 Se4 N8",
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"formula_anonymous": "AB2C2",
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"spacegroup": 64
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{
"id": "mp-1208766",
"created_at": "2022-09-04T14:46:11.550357Z",
"structure_string": "Sr8 V4 Br4 O16\n1.0\n6.687238 0.000000 0.000000\n0.000000 7.617025 0.000000\n0.000000 0.000000 11.811368\nSr V Br O\n8 4 4 16\ndirect\n0.625020 0.250000 0.000000 Sr\n0.374980 0.750000 0.000000 Sr\n0.374980 0.750000 0.500000 Sr\n0.625020 0.250000 0.500000 Sr\n0.121982 0.030552 0.250000 Sr\n0.878018 0.969448 0.750000 Sr\n0.878018 0.530552 0.250000 Sr\n0.121982 0.469448 0.750000 Sr\n0.124851 0.250000 0.000000 V\n0.875149 0.750000 0.000000 V\n0.875149 0.750000 0.500000 V\n0.124851 0.250000 0.500000 V\n0.472070 0.323571 0.250000 Br\n0.527930 0.676429 0.750000 Br\n0.527930 0.823571 0.250000 Br\n0.472070 0.176429 0.750000 Br\n0.031808 0.771175 0.118593 O\n0.968192 0.228825 0.881407 O\n0.968192 0.228825 0.618593 O\n0.968192 0.271175 0.381407 O\n0.031808 0.771175 0.381407 O\n0.031808 0.728825 0.618593 O\n0.031808 0.728825 0.881407 O\n0.968192 0.271175 0.118593 O\n0.280566 0.072396 0.027620 O\n0.719434 0.927604 0.972380 O\n0.719434 0.927604 0.527620 O\n0.719434 0.572396 0.472380 O\n0.280566 0.072396 0.472380 O\n0.280566 0.427604 0.527620 O\n0.280566 0.427604 0.972380 O\n0.719434 0.572396 0.027620 O\n",
"nsites": 32,
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"elements": [
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"V",
"Br",
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],
"chemical_system": "Br-O-Sr-V",
"density": 4.085789426738395,
"density_atomic": 0.0531884845366705,
"volume": 601.6339867314283,
"volume_molar": 11.32226423155198,
"formula_full": "Sr8 V4 Br4 O16",
"formula_reduced": "Sr2VBrO4",
"formula_anonymous": "ABC2D4",
"energy": -230.88372393,
"energy_per_atom": -7.2151163728125,
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"updated_at": "2021-11-28T01:37:22.188000Z",
"spacegroup": 57
},
{
"id": "mp-1039136",
"created_at": "2022-09-04T14:46:07.116505Z",
"structure_string": "Mg3 Cd3\n1.0\n1.579682 -2.736090 0.000000\n1.579682 2.736090 0.000000\n0.000000 0.000000 15.519284\nMg Cd\n3 3\ndirect\n0.000000 0.000000 0.000034 Mg\n0.666667 0.333333 0.500701 Mg\n0.000000 0.000000 0.332498 Mg\n0.666667 0.333333 0.834611 Cd\n0.000000 0.000000 0.665621 Cd\n0.666667 0.333333 0.166534 Cd\n",
"nsites": 6,
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"density": 5.076775640289714,
"density_atomic": 0.044724915186707015,
"volume": 134.1534125878745,
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"formula_full": "Mg3 Cd3",
"formula_reduced": "MgCd",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:37:17.380000Z",
"spacegroup": 156
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{
"id": "mp-1519559",
"created_at": "2022-09-04T14:46:09.495652Z",
"structure_string": "Ba2 Pr1 Zr1 O6\n1.0\n0.000000 -4.439001 -4.439001\n4.439001 0.000000 -4.439001\n4.439001 -4.439001 0.000000\nBa Pr Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Zr\n0.737319 0.262681 0.262681 O\n0.262681 0.737319 0.737319 O\n0.737319 0.262681 0.737319 O\n0.262681 0.737319 0.262681 O\n0.737319 0.737319 0.262681 O\n0.262681 0.262681 0.737319 O\n",
"nsites": 10,
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"elements": [
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"Zr",
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"volume": 174.93863126635264,
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"formula_full": "Ba2 Pr1 Zr1 O6",
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"energy": -79.49556191,
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{
"id": "mp-1074106",
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"structure_string": "Mg8 Si14\n1.0\n3.935244 0.000000 0.000000\n0.000000 7.044586 0.000000\n0.000000 2.229774 13.946258\nMg Si\n8 14\ndirect\n0.500000 0.147383 0.073909 Mg\n0.500000 0.348295 0.494462 Mg\n0.000000 0.148139 0.652481 Mg\n0.000000 0.572048 0.339539 Mg\n0.500000 0.617881 0.151086 Mg\n0.000000 0.497890 0.813433 Mg\n0.000000 0.640229 0.583561 Mg\n0.000000 0.057134 0.423628 Mg\n0.000000 0.455722 0.017514 Si\n0.000000 0.853045 0.026181 Si\n0.500000 0.667489 0.946875 Si\n0.000000 0.169689 0.933295 Si\n0.500000 0.740551 0.445098 Si\n0.500000 0.950661 0.564896 Si\n0.500000 0.148188 0.828122 Si\n0.000000 0.922643 0.191384 Si\n0.500000 0.288800 0.300878 Si\n0.000000 0.880489 0.817273 Si\n0.500000 0.409816 0.688952 Si\n0.000000 0.302562 0.188315 Si\n0.500000 0.934111 0.291241 Si\n0.500000 0.750868 0.724359 Si\n",
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{
"id": "mp-862918",
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"structure_string": "Pm1 Ho1 Mg2\n1.0\n0.000000 3.819002 3.819002\n3.819002 0.000000 3.819002\n3.819002 3.819002 0.000000\nPm Ho Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
"id": "mp-1027176",
"created_at": "2022-09-04T14:46:11.566522Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.701103 -2.946397 0.000000\n1.701103 2.946397 0.000000\n0.000000 0.000000 40.449240\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.705991 Te\n0.333333 0.666667 0.421670 Te\n0.333333 0.666667 0.514822 Te\n0.000000 0.000000 0.612897 Te\n0.000000 0.000000 0.094138 Mo\n0.000000 0.000000 0.468248 W\n0.333333 0.666667 0.281084 W\n0.333333 0.666667 0.659474 W\n0.000000 0.000000 0.321914 Se\n0.000000 0.000000 0.240248 Se\n0.333333 0.666667 0.057021 S\n0.333333 0.666667 0.131240 S\n",
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"formula_full": "Te4 Mo1 W3 Se2 S2",
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"spacegroup": 156
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{
"id": "mp-1045636",
"created_at": "2022-09-04T14:46:11.573213Z",
"structure_string": "Mg2 Ti9 O13\n1.0\n1.475382 4.935040 0.000000\n-1.475382 4.935040 0.000000\n0.000000 2.686385 16.345097\nMg Ti O\n2 9 13\ndirect\n0.783504 0.783504 0.226794 Mg\n0.216496 0.216496 0.773206 Mg\n0.500000 0.500000 0.500000 Ti\n0.344981 0.344981 0.036162 Ti\n0.655019 0.655019 0.963838 Ti\n0.236114 0.236114 0.425127 Ti\n0.763886 0.763886 0.574873 Ti\n0.066873 0.066873 0.117276 Ti\n0.933127 0.933127 0.882724 Ti\n0.009115 0.009115 0.335454 Ti\n0.990885 0.990885 0.664546 Ti\n0.000000 0.000000 0.000000 O\n0.129034 0.129034 0.229686 O\n0.870966 0.870966 0.770314 O\n0.713944 0.713944 0.088192 O\n0.286056 0.286056 0.911808 O\n0.416895 0.416895 0.148277 O\n0.583105 0.583105 0.851723 O\n0.371137 0.371137 0.311367 O\n0.628863 0.628863 0.688633 O\n0.627164 0.627164 0.376742 O\n0.372836 0.372836 0.623258 O\n0.877238 0.877238 0.450557 O\n0.122762 0.122762 0.549443 O\n",
"nsites": 24,
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"volume": 238.01956419422513,
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{
"id": "mp-1200930",
"created_at": "2022-09-04T14:46:11.574782Z",
"structure_string": "Cd6 Pb4 Se8 I4 O24\n1.0\n5.514736 0.000000 0.000000\n0.000000 11.355404 0.000000\n0.000000 8.229258 14.755779\nCd Pb Se I O\n6 4 8 4 24\ndirect\n0.698123 0.500000 0.250000 Cd\n0.301877 0.500000 0.750000 Cd\n0.781316 0.503990 0.909415 Cd\n0.781316 0.496010 0.590585 Cd\n0.218684 0.496010 0.090585 Cd\n0.218684 0.503990 0.409415 Cd\n0.250983 0.203803 0.008412 Pb\n0.250983 0.796197 0.491588 Pb\n0.749017 0.796197 0.991588 Pb\n0.749017 0.203803 0.508412 Pb\n0.742052 0.296207 0.130868 Se\n0.742052 0.703793 0.369132 Se\n0.257948 0.703793 0.869132 Se\n0.257948 0.296207 0.630868 Se\n0.744546 0.264748 0.848251 Se\n0.744546 0.735252 0.651749 Se\n0.255454 0.735252 0.151749 Se\n0.255454 0.264748 0.348251 Se\n0.745157 0.991173 0.103595 I\n0.745157 0.008827 0.396405 I\n0.254843 0.008827 0.896405 I\n0.254843 0.991173 0.603595 I\n0.816802 0.427667 0.149951 O\n0.816802 0.572333 0.350049 O\n0.183198 0.572333 0.850049 O\n0.183198 0.427667 0.649951 O\n0.957186 0.341645 0.043530 O\n0.957186 0.658355 0.456470 O\n0.042814 0.658355 0.956470 O\n0.042814 0.341645 0.543530 O\n0.482093 0.352755 0.064726 O\n0.482093 0.647245 0.435274 O\n0.517907 0.647245 0.935274 O\n0.517907 0.352755 0.564726 O\n0.533991 0.345706 0.886650 O\n0.533991 0.654294 0.613350 O\n0.466009 0.654294 0.113350 O\n0.466009 0.345706 0.386650 O\n0.003607 0.342153 0.860598 O\n0.003607 0.657847 0.639402 O\n0.996393 0.657847 0.139402 O\n0.996393 0.342153 0.360598 O\n0.664983 0.349920 0.737006 O\n0.664983 0.650080 0.762994 O\n0.335017 0.650080 0.262994 O\n0.335017 0.349920 0.237006 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Cd",
"Pb",
"Se",
"I",
"O"
],
"chemical_system": "Cd-I-O-Pb-Se",
"density": 5.43885420141084,
"density_atomic": 0.04978154518475906,
"volume": 924.0372075490175,
"volume_molar": 12.09713506812504,
"formula_full": "Cd6 Pb4 Se8 I4 O24",
"formula_reduced": "Cd3Pb2Se4(IO6)2",
"formula_anonymous": "A2B2C3D4E12",
"energy": -235.71640239,
"energy_per_atom": -5.124269617173914,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.71240239,
"band_gap": 2.7977,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.036000Z",
"spacegroup": 13
},
{
"id": "mp-1078500",
"created_at": "2022-09-04T14:46:11.822745Z",
"structure_string": "Pb4 S4\n1.0\n4.263723 0.000000 0.000000\n0.000000 4.280599 0.000000\n0.000000 0.000000 12.084667\nPb S\n4 4\ndirect\n0.895597 0.750000 0.129537 Pb\n0.604403 0.750000 0.629537 Pb\n0.104403 0.250000 0.870463 Pb\n0.395597 0.250000 0.370463 Pb\n0.944897 0.750000 0.356043 S\n0.555103 0.750000 0.856043 S\n0.055103 0.250000 0.643957 S\n0.444897 0.250000 0.143957 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pb",
"S"
],
"chemical_system": "Pb-S",
"density": 7.205432386637316,
"density_atomic": 0.03627118724760249,
"volume": 220.56074275673996,
"volume_molar": 16.60309798764048,
"formula_full": "Pb4 S4",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"energy": -37.42489388,
"energy_per_atom": -4.678111735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.41289388,
"band_gap": 1.2176999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.43e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.294000Z",
"spacegroup": 62
}
]
}