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{
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"results": [
{
"id": "mp-24066",
"created_at": "2022-09-04T14:41:07.648559Z",
"structure_string": "Sr2 H2 Cl2 O2\n1.0\n2.091293 -3.622225 0.000000\n2.091293 3.622225 0.000000\n0.000000 0.000000 10.079665\nSr H Cl O\n2 2 2 2\ndirect\n0.666667 0.333333 0.197224 Sr\n0.333333 0.666667 0.697224 Sr\n0.000000 0.000000 0.860250 H\n0.000000 0.000000 0.360250 H\n0.333333 0.666667 0.010616 Cl\n0.666667 0.333333 0.510616 Cl\n0.000000 0.000000 0.263410 O\n0.000000 0.000000 0.763410 O\n",
"nsites": 8,
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"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sr",
"density": 3.0464207072686733,
"density_atomic": 0.05238700682677007,
"volume": 152.70962180477073,
"volume_molar": 11.495485473933684,
"formula_full": "Sr2 H2 Cl2 O2",
"formula_reduced": "SrHClO",
"formula_anonymous": "ABCD",
"energy": -43.43648336,
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"updated_at": "2021-11-28T01:35:17.722000Z",
"spacegroup": 186
},
{
"id": "mp-23885",
"created_at": "2022-09-04T14:45:31.608433Z",
"structure_string": "Sr1 H12 Cl2 O6\n1.0\n3.998480 -6.925570 0.000000\n3.998480 6.925570 0.000000\n0.000000 0.000000 4.195791\nSr H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.887185 0.643291 0.497226 H\n0.356709 0.243894 0.497226 H\n0.756106 0.112815 0.497226 H\n0.243894 0.356709 0.502774 H\n0.112815 0.756106 0.502774 H\n0.643291 0.887185 0.502774 H\n0.900219 0.344919 0.906925 H\n0.655081 0.555300 0.906925 H\n0.444700 0.099781 0.906925 H\n0.344919 0.900219 0.093075 H\n0.099781 0.444700 0.093075 H\n0.555300 0.655081 0.093075 H\n0.666667 0.333333 0.618776 Cl\n0.333333 0.666667 0.381224 Cl\n0.224717 0.224717 0.500000 O\n0.000000 0.775283 0.500000 O\n0.775283 0.000000 0.500000 O\n0.678278 0.678278 0.000000 O\n0.000000 0.321722 0.000000 O\n0.321722 0.000000 0.000000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Sr",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sr",
"density": 1.9052139312161822,
"density_atomic": 0.09037014949229834,
"volume": 232.3776171443613,
"volume_molar": 6.663860571032061,
"formula_full": "Sr1 H12 Cl2 O6",
"formula_reduced": "SrH12(ClO3)2",
"formula_anonymous": "AB2C6D12",
"energy": -107.15247934,
"energy_per_atom": -5.102499016190476,
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"energy_uncorrected": -101.80247934,
"band_gap": 5.0515,
"is_gap_direct": true,
"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.095000Z",
"spacegroup": 150
},
{
"id": "mp-1205187",
"created_at": "2022-09-04T14:42:09.635366Z",
"structure_string": "Sr2 H16 Cl4 O24\n1.0\n7.306023 0.000000 0.000000\n2.322655 7.142683 0.000000\n0.703684 0.395416 10.315303\nSr H Cl O\n2 16 4 24\ndirect\n0.462364 0.071533 0.277764 Sr\n0.537636 0.928467 0.722236 Sr\n0.714618 0.173240 0.038463 H\n0.285382 0.826760 0.961537 H\n0.728060 0.962056 0.016450 H\n0.271940 0.037944 0.983550 H\n0.348364 0.782236 0.475457 H\n0.651636 0.217764 0.524543 H\n0.575007 0.723556 0.468033 H\n0.424993 0.276444 0.531967 H\n0.070286 0.300092 0.433830 H\n0.929714 0.699908 0.566170 H\n0.161460 0.453399 0.376832 H\n0.838540 0.546601 0.623168 H\n0.250487 0.340602 0.034027 H\n0.749513 0.659398 0.965973 H\n0.086851 0.292171 0.118456 H\n0.913149 0.707829 0.881544 H\n0.029160 0.845676 0.297294 Cl\n0.970840 0.154324 0.702706 Cl\n0.642341 0.514935 0.220234 Cl\n0.357659 0.485065 0.779766 Cl\n0.665921 0.071078 0.070328 O\n0.334079 0.928922 0.929672 O\n0.222867 0.241040 0.089758 O\n0.777133 0.758960 0.910242 O\n0.458075 0.830347 0.481149 O\n0.541925 0.169653 0.518851 O\n0.188045 0.318013 0.392701 O\n0.811955 0.681987 0.607299 O\n0.124646 0.717752 0.404802 O\n0.875354 0.282248 0.595198 O\n0.784631 0.437378 0.114632 O\n0.215369 0.562622 0.885368 O\n0.546825 0.712989 0.188984 O\n0.453175 0.287011 0.811016 O\n0.497623 0.416038 0.230544 O\n0.502377 0.583962 0.769456 O\n0.829521 0.937336 0.341963 O\n0.170479 0.062664 0.658037 O\n0.126084 0.988693 0.271929 O\n0.873916 0.011307 0.728071 O\n0.039107 0.741054 0.183458 O\n0.960893 0.258946 0.816542 O\n0.735789 0.494020 0.342647 O\n0.264211 0.505980 0.657353 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Sr",
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"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sr",
"density": 2.2122976872077986,
"density_atomic": 0.08545420360931716,
"volume": 538.3000257109011,
"volume_molar": 7.047214186831882,
"formula_full": "Sr2 H16 Cl4 O24",
"formula_reduced": "SrH8(ClO6)2",
"formula_anonymous": "AB2C8D12",
"energy": -238.39047773,
"energy_per_atom": -5.182401689782608,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -221.90247773,
"band_gap": 5.3375,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.367000Z",
"spacegroup": 2
},
{
"id": "mp-642662",
"created_at": "2022-09-04T14:45:29.974407Z",
"structure_string": "Sr4 H8 Cl8 O4\n1.0\n4.380569 0.000000 0.000000\n0.000000 9.249439 0.000000\n0.000000 0.000000 11.271828\nSr H Cl O\n4 8 8 4\ndirect\n0.250000 0.674648 0.502402 Sr\n0.250000 0.174648 0.997598 Sr\n0.750000 0.325352 0.497598 Sr\n0.750000 0.825352 0.002402 Sr\n0.750000 0.087703 0.161887 H\n0.750000 0.587703 0.338113 H\n0.250000 0.912297 0.838113 H\n0.250000 0.412297 0.661887 H\n0.750000 0.059484 0.709979 H\n0.750000 0.559484 0.790021 H\n0.250000 0.940516 0.290021 H\n0.250000 0.440516 0.209979 H\n0.750000 0.683819 0.733676 Cl\n0.750000 0.183819 0.766324 Cl\n0.250000 0.316181 0.266324 Cl\n0.250000 0.816181 0.233676 Cl\n0.750000 0.559415 0.130037 Cl\n0.750000 0.059415 0.369963 Cl\n0.250000 0.440585 0.869963 Cl\n0.250000 0.940585 0.630037 Cl\n0.750000 0.583176 0.425187 O\n0.750000 0.083176 0.074813 O\n0.250000 0.416824 0.574813 O\n0.250000 0.916824 0.925187 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sr",
"density": 2.567527410314721,
"density_atomic": 0.05254978827189947,
"volume": 456.70973736032704,
"volume_molar": 11.459876353527168,
"formula_full": "Sr4 H8 Cl8 O4",
"formula_reduced": "SrH2Cl2O",
"formula_anonymous": "ABC2D2",
"energy": -111.63951684,
"energy_per_atom": -4.651646535,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -103.97951684,
"band_gap": 4.0428,
"is_gap_direct": true,
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"total_magnetization": 0.0013593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.007000Z",
"spacegroup": 62
},
{
"id": "mp-1202849",
"created_at": "2022-09-04T14:42:23.850320Z",
"structure_string": "Sr2 H36 Cl4 O34\n1.0\n3.442393 -9.630966 0.000000\n3.442393 9.630966 0.000000\n0.000000 0.000000 11.312712\nSr H Cl O\n2 36 4 34\ndirect\n0.558765 0.558765 0.750000 Sr\n0.441235 0.441235 0.250000 Sr\n0.311736 0.782687 0.437713 H\n0.217313 0.688264 0.562287 H\n0.311736 0.782687 0.062287 H\n0.217313 0.688264 0.937713 H\n0.688264 0.217313 0.562287 H\n0.782687 0.311736 0.437713 H\n0.688264 0.217313 0.937713 H\n0.782687 0.311736 0.062287 H\n0.311399 0.230950 0.538568 H\n0.769050 0.688601 0.461432 H\n0.311399 0.230950 0.961432 H\n0.769050 0.688601 0.038568 H\n0.688601 0.769050 0.461432 H\n0.230950 0.311399 0.538568 H\n0.688601 0.769050 0.038568 H\n0.230950 0.311399 0.961432 H\n0.501591 0.770902 0.568266 H\n0.229098 0.498409 0.431734 H\n0.501591 0.770902 0.931734 H\n0.229098 0.498409 0.068266 H\n0.498409 0.229098 0.431734 H\n0.770902 0.501591 0.568266 H\n0.498409 0.229098 0.068266 H\n0.770902 0.501591 0.931734 H\n0.724352 0.940661 0.620950 H\n0.059339 0.275648 0.379050 H\n0.724352 0.940661 0.879050 H\n0.059339 0.275648 0.120950 H\n0.275648 0.059339 0.379050 H\n0.940661 0.724352 0.620950 H\n0.275648 0.059339 0.120950 H\n0.940661 0.724352 0.879050 H\n0.039652 0.039652 0.682619 H\n0.960348 0.960348 0.317381 H\n0.039652 0.039652 0.817381 H\n0.960348 0.960348 0.182619 H\n0.013877 0.352480 0.750000 Cl\n0.647520 0.986123 0.250000 Cl\n0.986123 0.647520 0.250000 Cl\n0.352480 0.013877 0.750000 Cl\n0.910832 0.222874 0.643563 O\n0.777126 0.089168 0.356437 O\n0.910832 0.222874 0.856437 O\n0.777126 0.089168 0.143563 O\n0.089168 0.777126 0.356437 O\n0.222874 0.910832 0.643563 O\n0.089168 0.777126 0.143563 O\n0.222874 0.910832 0.856437 O\n0.295490 0.704510 0.500000 O\n0.295490 0.704510 0.000000 O\n0.704510 0.295490 0.500000 O\n0.704510 0.295490 0.000000 O\n0.273267 0.273267 0.593601 O\n0.726733 0.726733 0.406399 O\n0.273267 0.273267 0.906399 O\n0.726733 0.726733 0.093601 O\n0.612104 0.795887 0.594612 O\n0.204113 0.387896 0.405388 O\n0.612104 0.795887 0.905388 O\n0.204113 0.387896 0.094612 O\n0.387896 0.204113 0.405388 O\n0.795887 0.612104 0.594612 O\n0.387896 0.204113 0.094612 O\n0.795887 0.612104 0.905388 O\n0.228751 0.475763 0.750000 O\n0.524237 0.771249 0.250000 O\n0.771249 0.524237 0.250000 O\n0.475763 0.228751 0.750000 O\n0.007337 0.489345 0.750000 O\n0.510655 0.992663 0.250000 O\n0.992663 0.510655 0.250000 O\n0.489345 0.007337 0.750000 O\n0.948084 0.948084 0.750000 O\n0.051916 0.051916 0.250000 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cl-H-O-Sr",
"density": 1.986406738743323,
"density_atomic": 0.1013179901363411,
"volume": 750.1135770432151,
"volume_molar": 5.943802035449139,
"formula_full": "Sr2 H36 Cl4 O34",
"formula_reduced": "SrH18Cl2O17",
"formula_anonymous": "AB2C17D18",
"energy": -393.34390555,
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"energy_uncorrected": -369.98590555,
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"updated_at": "2021-11-28T01:35:45.037000Z",
"spacegroup": 63
},
{
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"formation_energy_per_atom": null,
"energy_uncorrected": -90.27602206,
"band_gap": 3.1479,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0017722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.794000Z",
"spacegroup": 15
}
]
}