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{
"id": "mp-22304",
"created_at": "2022-09-04T14:47:40.363340Z",
"structure_string": "Cd1 In2 Se4\n1.0\n-2.995450 2.995450 5.907230\n2.995450 -2.995450 5.907230\n2.995450 2.995450 -5.907230\nCd In Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.098547 0.590051 0.961820 Se\n0.863273 0.901453 0.491503 Se\n0.409949 0.371770 0.508497 Se\n0.628230 0.136727 0.038180 Se\n",
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{
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"formula_full": "Ho2 B12 O24",
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"spacegroup": 161
},
{
"id": "mp-772876",
"created_at": "2022-09-04T14:47:40.539376Z",
"structure_string": "Ba4 Sr8 I24\n1.0\n7.627379 0.000000 0.000000\n0.000000 8.569084 0.000000\n0.000000 0.000000 28.298328\nBa Sr I\n4 8 24\ndirect\n0.000000 0.250000 0.381009 Ba\n0.000000 0.750000 0.618991 Ba\n0.500000 0.250000 0.881009 Ba\n0.500000 0.750000 0.118991 Ba\n0.000000 0.250000 0.047318 Sr\n0.000000 0.750000 0.285303 Sr\n0.000000 0.250000 0.714697 Sr\n0.000000 0.750000 0.952682 Sr\n0.500000 0.250000 0.214697 Sr\n0.500000 0.250000 0.547318 Sr\n0.500000 0.750000 0.785303 Sr\n0.500000 0.750000 0.452682 Sr\n0.235159 0.570519 0.034945 I\n0.235159 0.070519 0.965055 I\n0.249768 0.566143 0.206448 I\n0.249768 0.066143 0.793552 I\n0.241194 0.591717 0.371053 I\n0.241194 0.091717 0.628947 I\n0.258806 0.591717 0.871053 I\n0.258806 0.091717 0.128947 I\n0.250232 0.066143 0.293552 I\n0.250232 0.566143 0.706448 I\n0.264841 0.070519 0.465055 I\n0.264841 0.570519 0.534945 I\n0.735159 0.429481 0.465055 I\n0.735159 0.929481 0.534945 I\n0.749768 0.433857 0.293552 I\n0.749768 0.933857 0.706448 I\n0.741194 0.408283 0.128947 I\n0.741194 0.908283 0.871053 I\n0.758806 0.908283 0.371053 I\n0.758806 0.408283 0.628947 I\n0.750232 0.433857 0.793552 I\n0.750232 0.933857 0.206448 I\n0.764841 0.929481 0.034945 I\n0.764841 0.429481 0.965055 I\n",
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"elements": [
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"volume": 1849.5688518916004,
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"formula_full": "Ba4 Sr8 I24",
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},
{
"id": "mp-632706",
"created_at": "2022-09-04T14:47:39.982621Z",
"structure_string": "Zn1 H8 N4 Cl2\n1.0\n3.931747 4.534450 0.000000\n-3.931747 4.534450 0.000000\n0.000000 1.073765 4.062788\nZn H N Cl\n1 8 4 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.994108 0.319842 0.457025 H\n0.319842 0.994108 0.457025 H\n0.005892 0.680158 0.542975 H\n0.680158 0.005892 0.542975 H\n0.746013 0.369443 0.702321 H\n0.369443 0.746013 0.702321 H\n0.253987 0.630557 0.297679 H\n0.630557 0.253987 0.297679 H\n0.858861 0.243805 0.605732 N\n0.243805 0.858861 0.605732 N\n0.141139 0.756195 0.394268 N\n0.756195 0.141139 0.394268 N\n0.284132 0.284132 0.995892 Cl\n0.715868 0.715868 0.004108 Cl\n",
"nsites": 15,
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"elements": [
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"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Zn",
"density": 2.2971745992501784,
"density_atomic": 0.10354447270982028,
"volume": 144.86528935288482,
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"formula_full": "Zn1 H8 N4 Cl2",
"formula_reduced": "ZnH8(N2Cl)2",
"formula_anonymous": "AB2C4D8",
"energy": -73.66975004999999,
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"updated_at": "2021-11-28T01:38:18.404000Z",
"spacegroup": 12
},
{
"id": "mp-1522682",
"created_at": "2022-09-04T14:47:39.989159Z",
"structure_string": "Na1 Sr1 Ti1 Bi1 O6\n1.0\n0.000000 -4.062709 -4.062709\n4.062709 0.000000 -4.062709\n4.062709 -4.062709 0.000000\nNa Sr Ti Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Ti\n0.000000 -0.000000 0.000000 Bi\n0.741339 0.258661 0.258661 O\n0.258661 0.741339 0.741339 O\n0.741339 0.258661 0.741339 O\n0.258661 0.741339 0.258661 O\n0.741339 0.741339 0.258661 O\n0.258661 0.258661 0.741339 O\n",
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],
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"formula_full": "Na1 Sr1 Ti1 Bi1 O6",
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"spacegroup": 216
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{
"id": "mp-1233961",
"created_at": "2022-09-04T14:47:40.127074Z",
"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n5.324715 -0.067828 0.203736\n0.368021 9.911435 1.481075\n0.252757 -0.187188 10.894956\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.684737 0.665174 0.004474 Mg\n0.035651 0.573833 0.218384 Au\n0.010678 0.991555 0.012153 Au\n0.985706 0.404273 0.831599 Au\n0.991198 0.000818 0.511935 Au\n0.764209 0.858433 0.290712 Se\n0.138493 0.733267 0.831428 Se\n0.857549 0.280777 0.124467 Se\n0.241784 0.131748 0.740307 Se\n0.258854 0.482646 0.666603 Cl\n0.533539 0.575498 0.209133 Cl\n0.238273 0.185292 0.450201 Cl\n0.739618 0.817097 0.578507 Cl\n0.715687 0.927317 0.137609 O\n0.737142 0.351155 0.982320 O\n0.038967 0.762605 0.279667 O\n0.087449 0.166254 0.080294 O\n0.086877 0.389778 0.152635 O\n0.945170 0.810588 0.944194 O\n0.414099 0.709028 0.895227 O\n0.961468 0.220363 0.774008 O\n0.896056 0.003752 0.334560 O\n0.961426 0.586257 0.895234 O\n0.307175 0.044966 0.882922 O\n0.090416 0.996276 0.689282 O\n",
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"formula_full": "Mg1 Au4 Se4 Cl4 O12",
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{
"id": "mp-758865",
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"structure_string": "Li4 Fe2 P8 O24\n1.0\n5.817968 0.020514 4.236903\n-2.940866 6.667196 0.131742\n-9.100769 -0.813174 5.752794\nLi Fe P O\n4 2 8 24\ndirect\n0.604626 0.441550 0.326038 Li\n0.104682 0.441507 0.826068 Li\n0.395440 0.558517 0.673950 Li\n0.895312 0.558472 0.173935 Li\n0.500117 0.000145 0.499969 Fe\n0.999985 0.999991 0.000051 Fe\n0.374946 0.793178 0.162628 P\n0.875161 0.793376 0.662744 P\n0.625007 0.206760 0.837378 P\n0.124817 0.206661 0.337210 P\n0.512183 0.775752 0.928139 P\n0.012238 0.775776 0.428068 P\n0.487768 0.224125 0.071889 P\n0.987856 0.224316 0.571938 P\n0.469933 0.658889 0.284010 O\n0.970123 0.659128 0.784132 O\n0.529954 0.341018 0.715987 O\n0.029852 0.340889 0.215833 O\n0.514569 0.015344 0.172314 O\n0.014709 0.015574 0.672432 O\n0.485484 0.984559 0.827712 O\n0.985285 0.984442 0.327535 O\n0.847704 0.201779 0.866338 O\n0.347503 0.201620 0.366188 O\n0.152267 0.798226 0.133695 O\n0.652493 0.798432 0.633750 O\n0.379358 0.755651 0.023882 O\n0.879902 0.755897 0.524054 O\n0.620531 0.244297 0.976115 O\n0.120112 0.244147 0.475912 O\n0.262013 0.205292 0.989766 O\n0.762026 0.205683 0.490100 O\n0.737950 0.794571 0.010313 O\n0.238039 0.794456 0.509909 O\n0.594546 0.382262 0.153573 O\n0.095013 0.382486 0.653547 O\n0.405405 0.617662 0.846449 O\n0.905092 0.617569 0.346450 O\n",
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{
"id": "mp-1517668",
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"structure_string": "Sr1 Cr1 Sn1 Bi1 O6\n1.0\n0.000000 -4.014900 -4.014900\n4.014900 -0.000000 -4.014900\n4.014900 -4.014900 -0.000000\nSr Cr Sn Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Bi\n0.753665 0.246335 0.246335 O\n0.246335 0.753665 0.753665 O\n0.753665 0.246335 0.753665 O\n0.246335 0.753665 0.246335 O\n0.753665 0.753665 0.246335 O\n0.246335 0.246335 0.753665 O\n",
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"formula_full": "Sr1 Cr1 Sn1 Bi1 O6",
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{
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"structure_string": "Mn2 Sb2 Pt1 Au1\n1.0\n7.459494 -2.242582 0.000000\n7.459494 2.242582 0.000000\n6.785295 0.000000 3.825309\nMn Sb Pt Au\n2 2 1 1\ndirect\n0.747339 0.747339 0.747339 Mn\n0.252117 0.252117 0.252117 Mn\n0.997015 0.997015 0.997015 Sb\n0.503590 0.503590 0.503590 Sb\n0.625766 0.625766 0.625766 Pt\n0.124172 0.124172 0.124172 Au\n",
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{
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{
"id": "mp-1080354",
"created_at": "2022-09-04T14:47:40.349372Z",
"structure_string": "Ce8 Se16\n1.0\n-4.825028 4.825028 18.699230\n4.825028 -4.825028 18.699230\n4.825028 4.825028 -18.699230\nCe Se\n8 16\ndirect\n0.432252 0.310157 0.621972 Ce\n0.688186 0.810281 0.378028 Ce\n0.317748 0.439719 0.377905 Ce\n0.061814 0.939843 0.622095 Ce\n0.689843 0.567748 0.378028 Ce\n0.189719 0.311814 0.621972 Ce\n0.560281 0.682252 0.622095 Ce\n0.060157 0.938186 0.377905 Ce\n0.375000 0.414430 0.539430 Se\n0.875000 0.835570 0.460570 Se\n0.585570 0.625000 0.460570 Se\n0.164430 0.125000 0.539430 Se\n0.552433 0.552433 0.000000 Se\n0.197567 0.697567 0.500000 Se\n0.447567 0.447567 0.000000 Se\n0.302433 0.802433 0.500000 Se\n0.568529 0.068529 0.500000 Se\n0.181471 0.181471 0.000000 Se\n0.931471 0.431471 0.500000 Se\n0.818529 0.818529 0.000000 Se\n0.783614 0.783614 0.567229 Se\n0.216386 0.216386 0.432771 Se\n0.966386 0.033614 0.500000 Se\n0.533614 0.466386 0.500000 Se\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.2736542329122416,
"density_atomic": 0.013782495237050992,
"volume": 1741.3392558614244,
"volume_molar": 43.6941254571298,
"formula_full": "Ce8 Se16",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -136.57103752999998,
"energy_per_atom": -5.690459897083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.01903753,
"band_gap": 0.6632000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.957000Z",
"spacegroup": 98
},
{
"id": "mp-1189461",
"created_at": "2022-09-04T14:47:40.423778Z",
"structure_string": "Ho4 Co6 Ge10\n1.0\n-2.787330 0.000000 5.007210\n5.546072 -5.854674 0.000000\n5.546072 5.854674 0.000000\nHo Co Ge\n4 6 10\ndirect\n0.766186 0.407271 0.132582 Ho\n0.733814 0.867418 0.592729 Ho\n0.233814 0.592729 0.867418 Ho\n0.266186 0.132582 0.407271 Ho\n0.616969 0.459812 0.742247 Co\n0.883031 0.257753 0.540188 Co\n0.383031 0.540188 0.257753 Co\n0.116969 0.742247 0.459812 Co\n0.750000 0.002981 0.997019 Co\n0.250000 0.997019 0.002981 Co\n0.830417 0.737721 0.925032 Ge\n0.669583 0.074968 0.262279 Ge\n0.169583 0.262279 0.074968 Ge\n0.330417 0.925032 0.737721 Ge\n0.750000 0.216007 0.783993 Ge\n0.250000 0.783993 0.216007 Ge\n0.750000 0.506542 0.493458 Ge\n0.250000 0.493458 0.506542 Ge\n0.750000 0.773766 0.226234 Ge\n0.250000 0.226234 0.773766 Ge\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ho",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Ho",
"density": 8.88412260515737,
"density_atomic": 0.06150578603113453,
"volume": 325.17265920113437,
"volume_molar": 9.791177625063703,
"formula_full": "Ho4 Co6 Ge10",
"formula_reduced": "Ho2Co3Ge5",
"formula_anonymous": "A2B3C5",
"energy": -118.77785299,
"energy_per_atom": -5.9388926495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.77785299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0260628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.451000Z",
"spacegroup": 15
}
]
}