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{
"id": "mp-625632",
"created_at": "2022-09-04T14:39:21.052911Z",
"structure_string": "H36 Br4 O16\n1.0\n11.332273 0.000000 0.000000\n0.000000 7.227616 0.000000\n0.000000 2.735215 7.466590\nH Br O\n36 4 16\ndirect\n0.681954 0.659637 0.049162 H\n0.819327 0.653198 0.083980 H\n0.181954 0.340363 0.950838 H\n0.319327 0.346802 0.916020 H\n0.828127 0.053769 0.129214 H\n0.747663 0.924971 0.037777 H\n0.328127 0.946231 0.870786 H\n0.247663 0.075029 0.962223 H\n0.748330 0.193214 0.946171 H\n0.746837 0.336191 0.683785 H\n0.818223 0.445435 0.793583 H\n0.318223 0.554565 0.206417 H\n0.248330 0.806786 0.053829 H\n0.246837 0.663809 0.316215 H\n0.681635 0.313002 0.422491 H\n0.818294 0.361324 0.415408 H\n0.181635 0.686998 0.577509 H\n0.318294 0.638676 0.584592 H\n0.853856 0.872272 0.479778 H\n0.769601 0.024521 0.522979 H\n0.353856 0.127728 0.520222 H\n0.269601 0.975479 0.477021 H\n0.597134 0.649065 0.393421 H\n0.680278 0.810086 0.479332 H\n0.097134 0.350935 0.606579 H\n0.180278 0.189914 0.520668 H\n0.489979 0.558193 0.730316 H\n0.453106 0.358146 0.708594 H\n0.953106 0.641854 0.291406 H\n0.989979 0.441807 0.269684 H\n0.493816 0.009306 0.068693 H\n0.395902 0.017674 0.208280 H\n0.550363 0.871404 0.341146 H\n0.895902 0.982326 0.791720 H\n0.993816 0.990694 0.931307 H\n0.050363 0.128596 0.658854 H\n0.497728 0.033281 0.754952 Br\n0.997728 0.966719 0.245048 Br\n0.535812 0.476851 0.235738 Br\n0.035812 0.523149 0.764262 Br\n0.755902 0.736842 0.010220 O\n0.255902 0.263158 0.989780 O\n0.750424 0.060079 0.064466 O\n0.250424 0.939921 0.935534 O\n0.746021 0.367893 0.797325 O\n0.246021 0.632107 0.202675 O\n0.756206 0.274304 0.492476 O\n0.256206 0.725696 0.507524 O\n0.779403 0.880905 0.541918 O\n0.279403 0.119095 0.458082 O\n0.595976 0.761806 0.441938 O\n0.095976 0.238194 0.558062 O\n0.421284 0.478981 0.726064 O\n0.921284 0.521019 0.273936 O\n0.480209 0.004806 0.193049 O\n0.980209 0.995194 0.806951 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O",
"density": 1.6614590423909632,
"density_atomic": 0.09157008634850636,
"volume": 611.5534257210345,
"volume_molar": 6.57653716420049,
"formula_full": "H36 Br4 O16",
"formula_reduced": "H9BrO4",
"formula_anonymous": "AB4C9",
"energy": -273.26558834,
"energy_per_atom": -4.879742648928572,
"energy_above_hull": null,
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"energy_uncorrected": -260.13758834,
"band_gap": 4.0408,
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"updated_at": "2021-11-28T01:34:23.877000Z",
"spacegroup": 4
},
{
"id": "mp-1224076",
"created_at": "2022-09-04T14:39:25.684672Z",
"structure_string": "In4 Ag2 S6 Cl2\n1.0\n6.677723 -3.938389 0.000000\n6.677723 3.938389 0.000000\n4.354939 0.000000 6.413845\nIn Ag S Cl\n4 2 6 2\ndirect\n0.500000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.085713 0.085713 0.085713 Ag\n0.914287 0.914287 0.914287 Ag\n0.741369 0.289248 0.741369 S\n0.289248 0.741369 0.741369 S\n0.741369 0.741369 0.289248 S\n0.258631 0.710752 0.258631 S\n0.710752 0.258631 0.258631 S\n0.258631 0.258631 0.710752 S\n0.753465 0.753465 0.753465 Cl\n0.246535 0.246535 0.246535 Cl\n",
"nsites": 14,
"nelements": 4,
"elements": [
"In",
"Ag",
"S",
"Cl"
],
"chemical_system": "Ag-Cl-In-S",
"density": 4.6184621047184935,
"density_atomic": 0.04149851632213715,
"volume": 337.36145869224197,
"volume_molar": 14.511701366025761,
"formula_full": "In4 Ag2 S6 Cl2",
"formula_reduced": "In2AgS3Cl",
"formula_anonymous": "ABC2D3",
"energy": -57.53545481000001,
"energy_per_atom": -4.109675343571429,
"energy_above_hull": null,
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"energy_uncorrected": -53.28945481,
"band_gap": 1.1027,
"is_gap_direct": true,
"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.879000Z",
"spacegroup": 166
},
{
"id": "mp-1071051",
"created_at": "2022-09-04T14:39:48.462313Z",
"structure_string": "Nd1 Mg1 Cu4\n1.0\n0.000000 3.649311 3.649311\n3.649311 0.000000 3.649311\n3.649311 3.649311 0.000000\nNd Mg Cu\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Mg\n0.622830 0.622830 0.131509 Cu\n0.622830 0.131509 0.622830 Cu\n0.131509 0.622830 0.622830 Cu\n0.622830 0.622830 0.622830 Cu\n",
"nsites": 6,
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"elements": [
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"Mg",
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],
"chemical_system": "Cu-Mg-Nd",
"density": 7.221885027715322,
"density_atomic": 0.06172891252990834,
"volume": 97.19918518073574,
"volume_molar": 9.755786248594944,
"formula_full": "Nd1 Mg1 Cu4",
"formula_reduced": "NdMgCu4",
"formula_anonymous": "ABC4",
"energy": -23.92348654,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -23.92348654,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:23.880000Z",
"spacegroup": 216
},
{
"id": "mp-1193525",
"created_at": "2022-09-04T14:39:13.882621Z",
"structure_string": "U4 Br4 O20\n1.0\n9.361398 0.000000 0.000000\n0.000000 6.174728 0.000000\n-2.489830 0.000000 10.517476\nU Br O\n4 4 20\ndirect\n0.155855 0.871730 0.580986 U\n0.844145 0.371730 0.919014 U\n0.844145 0.128270 0.419014 U\n0.155855 0.628270 0.080986 U\n0.322871 0.095553 0.908950 Br\n0.677129 0.595553 0.591050 Br\n0.677129 0.904447 0.091050 Br\n0.322871 0.404447 0.408950 Br\n0.020119 0.145032 0.582661 O\n0.979881 0.645032 0.917339 O\n0.979881 0.854968 0.417339 O\n0.020119 0.354968 0.082661 O\n0.276990 0.028242 0.500877 O\n0.723010 0.528242 0.999123 O\n0.723010 0.971758 0.499123 O\n0.276990 0.471758 0.000877 O\n0.266690 0.551481 0.524963 O\n0.733310 0.051481 0.975037 O\n0.733310 0.448519 0.475037 O\n0.266690 0.948519 0.024963 O\n0.057912 0.708906 0.674447 O\n0.942088 0.208906 0.825553 O\n0.942088 0.291094 0.325553 O\n0.057912 0.791094 0.174447 O\n0.337183 0.938490 0.779965 O\n0.662817 0.438490 0.720035 O\n0.662817 0.061510 0.220035 O\n0.337183 0.561510 0.279965 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"U",
"Br",
"O"
],
"chemical_system": "Br-O-U",
"density": 4.34756017350834,
"density_atomic": 0.046056184958651485,
"volume": 607.9530908853601,
"volume_molar": 13.075639602816828,
"formula_full": "U4 Br4 O20",
"formula_reduced": "UBrO5",
"formula_anonymous": "ABC5",
"energy": -205.99222173,
"energy_per_atom": -7.356865061785714,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:23.880000Z",
"spacegroup": 14
},
{
"id": "mp-17243",
"created_at": "2022-09-04T14:39:37.545271Z",
"structure_string": "Pr6 Cu2 Sn2 Se14\n1.0\n5.354151 -9.273661 0.000000\n5.354151 9.273661 0.000000\n0.000000 0.000000 6.364927\nPr Cu Sn Se\n6 2 2 14\ndirect\n0.644834 0.864372 0.963986 Pr\n0.780461 0.644834 0.463986 Pr\n0.864372 0.219539 0.463986 Pr\n0.135628 0.780461 0.963986 Pr\n0.219539 0.355166 0.963986 Pr\n0.355166 0.135628 0.463986 Pr\n0.000000 0.000000 0.508746 Cu\n0.000000 0.000000 0.008746 Cu\n0.666667 0.333333 0.886439 Sn\n0.333333 0.666667 0.386439 Sn\n0.486952 0.572296 0.212974 Se\n0.914656 0.486952 0.712974 Se\n0.572296 0.085344 0.712974 Se\n0.427704 0.914656 0.212974 Se\n0.333333 0.666667 0.782910 Se\n0.666667 0.333333 0.282910 Se\n0.085344 0.513048 0.212974 Se\n0.513048 0.427704 0.712974 Se\n0.256228 0.099825 0.996008 Se\n0.156403 0.256228 0.496008 Se\n0.099825 0.843597 0.496008 Se\n0.900175 0.156403 0.996008 Se\n0.843597 0.743772 0.996008 Se\n0.743772 0.900175 0.496008 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Cu",
"Sn",
"Se"
],
"chemical_system": "Cu-Pr-Se-Sn",
"density": 6.082883214147499,
"density_atomic": 0.037970471292105804,
"volume": 632.0701108861318,
"volume_molar": 15.86006324143789,
"formula_full": "Pr6 Cu2 Sn2 Se14",
"formula_reduced": "Pr3CuSnSe7",
"formula_anonymous": "ABC3D7",
"energy": -132.00501905,
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"updated_at": "2021-11-28T01:34:23.882000Z",
"spacegroup": 173
},
{
"id": "mp-3236",
"created_at": "2022-09-04T14:39:20.510645Z",
"structure_string": "Pr2 S1 O2\n1.0\n2.010255 -3.481864 0.000000\n2.010255 3.481864 0.000000\n0.000000 0.000000 6.901282\nPr S O\n2 1 2\ndirect\n0.666667 0.333333 0.720002 Pr\n0.333333 0.666667 0.279998 Pr\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.629461 O\n0.666667 0.333333 0.370539 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"S",
"O"
],
"chemical_system": "O-Pr-S",
"density": 5.9449840447265405,
"density_atomic": 0.05175440023070143,
"volume": 96.61014286151327,
"volume_molar": 11.635997583114841,
"formula_full": "Pr2 S1 O2",
"formula_reduced": "Pr2SO2",
"formula_anonymous": "AB2C2",
"energy": -40.70001702,
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"energy_above_hull": null,
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"energy_uncorrected": -38.82301702,
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"total_magnetization": 8.9e-06,
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"updated_at": "2021-11-28T01:34:23.886000Z",
"spacegroup": 164
},
{
"id": "mp-1112341",
"created_at": "2022-09-04T14:39:24.568030Z",
"structure_string": "Cs3 Y1 Cl6\n1.0\n0.000000 5.932914 5.932914\n5.932914 0.000000 5.932914\n5.932914 5.932914 0.000000\nCs Y Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Y\n0.777046 0.222954 0.222954 Cl\n0.222954 0.222954 0.777046 Cl\n0.222954 0.777046 0.777046 Cl\n0.222954 0.777046 0.222954 Cl\n0.777046 0.222954 0.777046 Cl\n0.777046 0.777046 0.222954 Cl\n",
"nsites": 10,
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"elements": [
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"volume": 417.67083928495754,
"volume_molar": 25.152725855213518,
"formula_full": "Cs3 Y1 Cl6",
"formula_reduced": "Cs3YCl6",
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"energy": -45.07559606,
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"updated_at": "2021-11-28T01:34:23.891000Z",
"spacegroup": 225
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{
"id": "mp-707398",
"created_at": "2022-09-04T14:39:21.919935Z",
"structure_string": "Mg12 P6 H6 O30\n1.0\n5.845312 -10.124377 0.000000\n5.845312 10.124377 0.000000\n0.000000 0.000000 4.872533\nMg P H O\n12 6 6 30\ndirect\n0.505924 0.859576 0.929241 Mg\n0.353652 0.494076 0.929241 Mg\n0.140424 0.646348 0.929241 Mg\n0.494076 0.353652 0.929241 Mg\n0.859576 0.505924 0.929241 Mg\n0.646348 0.140424 0.929241 Mg\n0.661387 0.828779 0.481812 Mg\n0.167391 0.338613 0.481812 Mg\n0.171221 0.832609 0.481812 Mg\n0.338613 0.167391 0.481812 Mg\n0.828779 0.661387 0.481812 Mg\n0.832609 0.171221 0.481812 Mg\n0.333333 0.666667 0.426372 P\n0.666667 0.333333 0.426372 P\n0.000000 0.349008 0.009203 P\n0.349008 0.000000 0.009203 P\n0.650992 0.650992 0.009203 P\n0.000000 0.000000 0.968749 P\n0.000000 0.503711 0.463589 H\n0.503711 0.000000 0.463589 H\n0.496289 0.496289 0.463589 H\n0.000000 0.108577 0.844545 H\n0.108577 0.000000 0.844545 H\n0.891423 0.891423 0.844545 H\n0.000000 0.762577 0.678021 O\n0.762577 0.000000 0.678021 O\n0.237423 0.237423 0.678021 O\n0.475543 0.760156 0.317229 O\n0.284613 0.524457 0.317229 O\n0.239844 0.715387 0.317229 O\n0.524457 0.284613 0.317229 O\n0.760156 0.475543 0.317229 O\n0.715387 0.239844 0.317229 O\n0.000000 0.266154 0.266570 O\n0.266154 0.000000 0.266570 O\n0.733846 0.733846 0.266570 O\n0.607420 0.735375 0.843458 O\n0.127955 0.392580 0.843458 O\n0.264625 0.872045 0.843458 O\n0.392580 0.127955 0.843458 O\n0.735375 0.607420 0.843458 O\n0.872045 0.264625 0.843458 O\n0.000000 0.471660 0.132395 O\n0.471660 0.000000 0.132395 O\n0.528340 0.528340 0.132395 O\n0.333333 0.666667 0.749490 O\n0.666667 0.333333 0.749490 O\n0.000000 0.709223 0.963661 O\n0.709223 0.000000 0.963661 O\n0.290777 0.290777 0.963661 O\n0.000000 0.535306 0.649216 O\n0.535306 0.000000 0.649216 O\n0.464694 0.464694 0.649216 O\n0.000000 0.000000 0.279772 O\n",
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"elements": [
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"density": 2.77430717624874,
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"volume": 576.7143932911274,
"volume_molar": 6.431583805031795,
"formula_full": "Mg12 P6 H6 O30",
"formula_reduced": "Mg2PHO5",
"formula_anonymous": "ABC2D5",
"energy": -348.23897901000004,
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"spacegroup": 157
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{
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"created_at": "2022-09-04T14:39:35.477810Z",
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"elements": [
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],
"chemical_system": "Al-N-O-Pr-Si-Sr",
"density": 4.419632802076008,
"density_atomic": 0.0783886561410724,
"volume": 1237.423943401117,
"volume_molar": 7.682413574181237,
"formula_full": "Sr3 Pr10 Al12 Si18 N36 O18",
"formula_reduced": "Sr3Pr10Al12Si18(N2O)18",
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"updated_at": "2021-11-28T01:34:23.893000Z",
"spacegroup": 8
},
{
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"structure_string": "Nb2 Tc1 Ni1\n1.0\n-4.670366 6.442851 9.372983\n4.670366 -6.442851 9.372983\n4.670366 6.442851 -9.372983\nNb Tc Ni\n2 1 1\ndirect\n0.000000 0.254978 0.254978 Nb\n0.000000 0.745022 0.745022 Nb\n0.000000 0.500000 0.500000 Tc\n0.000000 0.000000 0.000000 Ni\n",
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"formula_full": "Nb2 Tc1 Ni1",
"formula_reduced": "Nb2TcNi",
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"spacegroup": 71
},
{
"id": "mp-1102412",
"created_at": "2022-09-04T14:39:21.552657Z",
"structure_string": "Cr4 O8\n1.0\n-4.320162 0.000056 0.000961\n0.001122 0.000097 -5.022595\n0.000072 -5.502802 0.000105\nCr O\n4 8\ndirect\n0.499994 0.249988 0.644906 Cr\n0.000038 0.750015 0.855066 Cr\n0.499975 0.750009 0.355212 Cr\n0.999995 0.249987 0.144828 Cr\n0.763263 0.083763 0.883710 O\n0.736847 0.583781 0.616427 O\n0.263176 0.916208 0.616416 O\n0.236767 0.416238 0.883705 O\n0.236443 0.916129 0.116162 O\n0.263447 0.416087 0.383689 O\n0.736524 0.083927 0.383700 O\n0.763531 0.583869 0.116179 O\n",
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"formula_full": "Cr4 O8",
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{
"id": "mp-1247535",
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"structure_string": "Ca10 Zn2 N8\n1.0\n7.821096 0.000000 0.000000\n0.000000 7.524103 0.000000\n0.000000 0.000000 5.902400\nCa Zn N\n10 2 8\ndirect\n0.547122 0.505647 0.243974 Ca\n0.952878 0.505647 0.243974 Ca\n0.547122 0.994353 0.243974 Ca\n0.952878 0.994353 0.243974 Ca\n0.452878 0.494353 0.756026 Ca\n0.047122 0.494353 0.756026 Ca\n0.452878 0.005647 0.756026 Ca\n0.047122 0.005647 0.756026 Ca\n0.750000 0.750000 0.698003 Ca\n0.250000 0.250000 0.301997 Ca\n0.750000 0.250000 0.710335 Zn\n0.250000 0.750000 0.289665 Zn\n0.750000 0.009518 0.921640 N\n0.750000 0.490482 0.921640 N\n0.250000 0.990482 0.078360 N\n0.250000 0.509518 0.078360 N\n0.491676 0.750000 0.490379 N\n0.008324 0.750000 0.490379 N\n0.508324 0.250000 0.509621 N\n0.991676 0.250000 0.509621 N\n",
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}
]
}