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{
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{
"id": "mp-86",
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"structure_string": "Sm3\n1.0\n8.860596 -1.830405 0.000000\n8.860596 1.830405 0.000000\n8.482475 0.000000 3.147724\nSm\n3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.222401 0.222401 0.222401 Sm\n0.777599 0.777599 0.777599 Sm\n",
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{
"id": "mp-1186784",
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"structure_string": "Pr2 Y6\n1.0\n3.671747 -6.359652 0.000000\n3.671747 6.359652 0.000000\n0.000000 0.000000 5.830120\nPr Y\n2 6\ndirect\n0.666667 0.333333 0.250000 Pr\n0.333333 0.666667 0.750000 Pr\n0.669020 0.834510 0.250000 Y\n0.165490 0.330980 0.250000 Y\n0.834510 0.165490 0.750000 Y\n0.834510 0.669020 0.750000 Y\n0.330980 0.165490 0.750000 Y\n0.165490 0.834510 0.250000 Y\n",
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"updated_at": "2021-11-28T01:37:25.945000Z",
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{
"id": "mp-23038",
"created_at": "2022-09-04T14:48:03.905836Z",
"structure_string": "Cs2 V2 Br6\n1.0\n3.865717 -6.695619 0.000000\n3.865717 6.695619 0.000000\n0.000000 0.000000 6.574832\nCs V Br\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.155615 0.844385 0.250000 Br\n0.844385 0.688770 0.750000 Br\n0.155615 0.311230 0.250000 Br\n0.844385 0.155615 0.750000 Br\n0.311230 0.155615 0.750000 Br\n0.688770 0.844385 0.250000 Br\n",
"nsites": 10,
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"elements": [
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"V",
"Br"
],
"chemical_system": "Br-Cs-V",
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"density_atomic": 0.029380863388252732,
"volume": 340.35759493705933,
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"formula_full": "Cs2 V2 Br6",
"formula_reduced": "CsVBr3",
"formula_anonymous": "ABC3",
"energy": -45.63302375,
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"updated_at": "2021-11-28T01:38:27.781000Z",
"spacegroup": 194
},
{
"id": "mp-1120741",
"created_at": "2022-09-04T14:42:45.998425Z",
"structure_string": "Cs2 Hf1 Cl6\n1.0\n0.000000 5.350373 5.350373\n5.350373 0.000000 5.350373\n5.350373 5.350373 0.000000\nCs Hf Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Hf\n0.769300 0.769300 0.230700 Cl\n0.769300 0.230700 0.769300 Cl\n0.230700 0.769300 0.230700 Cl\n0.230700 0.230700 0.769300 Cl\n0.230700 0.769300 0.769300 Cl\n0.769300 0.230700 0.230700 Cl\n",
"nsites": 9,
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"elements": [
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"density": 3.561597088661356,
"density_atomic": 0.029380577930889214,
"volume": 306.3248116211447,
"volume_molar": 20.497012598477966,
"formula_full": "Cs2 Hf1 Cl6",
"formula_reduced": "Cs2HfCl6",
"formula_anonymous": "AB2C6",
"energy": -44.7445414,
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"updated_at": "2021-11-28T01:35:51.791000Z",
"spacegroup": 225
},
{
"id": "mp-27786",
"created_at": "2022-09-04T14:42:47.907103Z",
"structure_string": "Sb2 As4 Cl26\n1.0\n5.406220 -8.268683 0.000000\n5.406220 8.268683 0.000000\n0.000000 0.000000 12.183042\nSb As Cl\n2 4 26\ndirect\n0.790316 0.209684 0.000841 Sb\n0.209684 0.790316 0.500841 Sb\n0.552160 0.447840 0.850399 As\n0.856956 0.143044 0.538359 As\n0.447840 0.552160 0.350399 As\n0.143044 0.856956 0.038359 As\n0.074261 0.242475 0.599011 Cl\n0.311000 0.377705 0.869684 Cl\n0.332238 0.667762 0.607880 Cl\n0.667762 0.332238 0.107880 Cl\n0.088660 0.911340 0.390306 Cl\n0.911340 0.088660 0.890306 Cl\n0.310335 0.004766 0.617612 Cl\n0.689665 0.995234 0.117612 Cl\n0.995234 0.689665 0.617612 Cl\n0.004766 0.310335 0.117612 Cl\n0.425074 0.892394 0.382817 Cl\n0.574926 0.107606 0.882817 Cl\n0.107606 0.574926 0.382817 Cl\n0.892394 0.425074 0.882817 Cl\n0.622295 0.689000 0.869684 Cl\n0.242475 0.074261 0.099011 Cl\n0.757525 0.925739 0.599011 Cl\n0.925739 0.757525 0.099011 Cl\n0.735627 0.264373 0.591383 Cl\n0.264373 0.735627 0.091383 Cl\n0.860209 0.139791 0.365259 Cl\n0.139791 0.860209 0.865259 Cl\n0.558298 0.441702 0.666125 Cl\n0.441702 0.558298 0.166125 Cl\n0.377705 0.311000 0.369684 Cl\n0.689000 0.622295 0.369684 Cl\n",
"nsites": 32,
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"elements": [
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"As",
"Cl"
],
"chemical_system": "As-Cl-Sb",
"density": 2.2333989268833814,
"density_atomic": 0.029378808873208803,
"volume": 1089.2204696964934,
"volume_molar": 20.498246834954994,
"formula_full": "Sb2 As4 Cl26",
"formula_reduced": "SbAs2Cl13",
"formula_anonymous": "AB2C13",
"energy": -110.4511468,
"energy_per_atom": -3.4515983375,
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"updated_at": "2021-11-28T01:35:51.586000Z",
"spacegroup": 36
},
{
"id": "mp-1181381",
"created_at": "2022-09-04T14:42:54.871859Z",
"structure_string": "K6 Na2 Fe2 Cl12\n1.0\n10.499726 5.553565 0.000000\n-10.499726 5.553565 0.000000\n0.000000 3.395217 6.421115\nK Na Fe Cl\n6 2 2 12\ndirect\n0.866517 0.550605 0.569202 K\n0.283087 0.716913 0.750000 K\n0.449395 0.133483 0.930798 K\n0.133483 0.449395 0.430798 K\n0.716913 0.283087 0.250000 K\n0.550605 0.866517 0.069202 K\n0.503109 0.496891 0.250000 Na\n0.496891 0.503109 0.750000 Na\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.047377 0.599927 0.172809 Cl\n0.439135 0.623962 0.474629 Cl\n0.833212 0.847131 0.867774 Cl\n0.952623 0.400073 0.827191 Cl\n0.560865 0.376038 0.525371 Cl\n0.166788 0.152869 0.132226 Cl\n0.623962 0.439135 0.974629 Cl\n0.847131 0.833212 0.367774 Cl\n0.599927 0.047377 0.672809 Cl\n0.376038 0.560865 0.025371 Cl\n0.152869 0.166788 0.632226 Cl\n0.400073 0.952623 0.327191 Cl\n",
"nsites": 22,
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"elements": [
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"Na",
"Fe",
"Cl"
],
"chemical_system": "Cl-Fe-K-Na",
"density": 1.813219372868942,
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"volume": 748.8421283008953,
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"formula_full": "K6 Na2 Fe2 Cl12",
"formula_reduced": "K3NaFeCl6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 15
},
{
"id": "mp-29956",
"created_at": "2022-09-04T14:45:42.233901Z",
"structure_string": "Hg12 S8 I8\n1.0\n-4.887579 5.012339 9.726477\n4.887579 -5.012339 9.726477\n4.887579 5.012339 -9.726477\nHg S I\n12 8 8\ndirect\n0.649011 0.149011 0.000000 Hg\n0.850989 0.850989 0.500000 Hg\n0.350989 0.850989 0.000000 Hg\n0.149011 0.149011 0.500000 Hg\n0.479119 0.751999 0.731118 Hg\n0.020881 0.751999 0.272880 Hg\n0.979119 0.248001 0.727120 Hg\n0.520881 0.248001 0.268882 Hg\n0.116062 0.159422 0.043360 Hg\n0.383938 0.427297 0.043360 Hg\n0.883938 0.840578 0.956640 Hg\n0.616062 0.572703 0.956640 Hg\n0.633102 0.875767 0.758407 S\n0.866898 0.625306 0.242665 S\n0.882640 0.124233 0.757335 S\n0.617360 0.374694 0.241593 S\n0.366898 0.124233 0.241593 S\n0.133102 0.374694 0.757335 S\n0.117360 0.875767 0.242665 S\n0.382640 0.625306 0.758407 S\n0.999335 0.256157 0.256822 I\n0.500665 0.757488 0.256822 I\n0.000665 0.743843 0.743178 I\n0.499335 0.242512 0.743178 I\n0.750000 0.021285 0.271285 I\n0.250000 0.978715 0.728715 I\n0.750000 0.493895 0.743895 I\n0.250000 0.506105 0.256105 I\n",
"nsites": 28,
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"elements": [
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"density": 6.409286941258207,
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"volume": 953.1248257525934,
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"formula_full": "Hg12 S8 I8",
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"spacegroup": 74
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{
"id": "mp-779533",
"created_at": "2022-09-04T14:42:04.882110Z",
"structure_string": "Ba12 Br8 O8\n1.0\n6.367137 0.000000 0.000000\n0.000000 7.584598 0.000000\n0.000000 0.000000 19.738796\nBa Br O\n12 8 8\ndirect\n0.250000 0.152806 0.021985 Ba\n0.250000 0.694111 0.108640 Ba\n0.750000 0.048993 0.158552 Ba\n0.250000 0.548993 0.341448 Ba\n0.750000 0.194111 0.391360 Ba\n0.750000 0.652806 0.478015 Ba\n0.250000 0.347194 0.521985 Ba\n0.250000 0.805889 0.608640 Ba\n0.750000 0.451007 0.658552 Ba\n0.250000 0.951007 0.841448 Ba\n0.750000 0.305889 0.891360 Ba\n0.750000 0.847194 0.978015 Ba\n0.750000 0.418398 0.059259 Br\n0.250000 0.226130 0.226971 Br\n0.750000 0.726130 0.273029 Br\n0.250000 0.918398 0.440741 Br\n0.750000 0.081602 0.559259 Br\n0.250000 0.273870 0.726971 Br\n0.750000 0.773870 0.773029 Br\n0.250000 0.581602 0.940741 Br\n0.499652 0.919771 0.079347 O\n0.000348 0.919771 0.079347 O\n0.999652 0.419771 0.420654 O\n0.500348 0.419771 0.420654 O\n0.499652 0.580229 0.579346 O\n0.000348 0.580229 0.579346 O\n0.999652 0.080229 0.920654 O\n0.500348 0.080229 0.920654 O\n",
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"formula_full": "Ba12 Br8 O8",
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{
"id": "mp-16252",
"created_at": "2022-09-04T14:40:27.850271Z",
"structure_string": "Ba4 Ca4 Ge4\n1.0\n5.111246 0.000000 0.000000\n0.000000 8.634307 0.000000\n0.000000 0.000000 9.257001\nBa Ca Ge\n4 4 4\ndirect\n0.250000 0.028371 0.175885 Ba\n0.750000 0.971629 0.824115 Ba\n0.250000 0.528371 0.324115 Ba\n0.750000 0.471629 0.675885 Ba\n0.750000 0.858614 0.425862 Ca\n0.250000 0.641386 0.925862 Ca\n0.750000 0.358614 0.074138 Ca\n0.250000 0.141386 0.574138 Ca\n0.250000 0.280952 0.891611 Ge\n0.750000 0.219048 0.391611 Ge\n0.250000 0.780952 0.608389 Ge\n0.750000 0.719048 0.108389 Ge\n",
"nsites": 12,
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"density": 4.065394383197685,
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"volume": 408.5305894297113,
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"formula_full": "Ba4 Ca4 Ge4",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:58.645000Z",
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{
"id": "mp-1183268",
"created_at": "2022-09-04T14:39:15.491757Z",
"structure_string": "Ac1 Eu1 Mg2\n1.0\n0.000000 4.083481 4.083481\n4.083481 0.000000 4.083481\n4.083481 4.083481 0.000000\nAc Eu Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Eu\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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"formula_full": "Ac1 Eu1 Mg2",
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"updated_at": "2021-11-28T01:34:34.071000Z",
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{
"id": "mp-1186640",
"created_at": "2022-09-04T14:39:23.562458Z",
"structure_string": "Pm1 Sm3\n1.0\n5.144912 0.000000 0.000000\n0.000000 5.144912 0.000000\n0.000000 0.000000 5.144912\nPm Sm\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n",
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{
"id": "mp-1200287",
"created_at": "2022-09-04T14:39:19.212525Z",
"structure_string": "Rb16 Si16\n1.0\n-5.510537 5.510537 8.969924\n5.510537 -5.510537 8.969924\n5.510537 5.510537 -8.969924\nRb Si\n16 16\ndirect\n0.268344 0.875000 0.893344 Rb\n0.768344 0.875000 0.393344 Rb\n0.125000 0.018344 0.393344 Rb\n0.625000 0.231656 0.106656 Rb\n0.481656 0.375000 0.606656 Rb\n0.981656 0.375000 0.106656 Rb\n0.125000 0.518344 0.893344 Rb\n0.625000 0.731656 0.606656 Rb\n0.369448 0.369448 0.238896 Rb\n0.869448 0.630552 0.000000 Rb\n0.619448 0.119448 0.738896 Rb\n0.119448 0.380552 0.500000 Rb\n0.380552 0.880552 0.261104 Rb\n0.880552 0.619448 0.500000 Rb\n0.130552 0.130552 0.761104 Rb\n0.630552 0.869448 0.000000 Rb\n0.009798 0.857485 0.962530 Si\n0.509798 0.547268 0.152313 Si\n0.107485 0.759798 0.462530 Si\n0.607485 0.144955 0.347687 Si\n0.740202 0.392515 0.537470 Si\n0.240202 0.702732 0.347687 Si\n0.642515 0.490202 0.037470 Si\n0.142515 0.105045 0.152313 Si\n0.394955 0.357485 0.847687 Si\n0.894955 0.047268 0.037470 Si\n0.797268 0.259798 0.652313 Si\n0.297268 0.644955 0.537470 Si\n0.355045 0.892515 0.652313 Si\n0.855045 0.202732 0.462530 Si\n0.952732 0.990202 0.847687 Si\n0.452732 0.605045 0.962530 Si\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Rb",
"Si"
],
"chemical_system": "Rb-Si",
"density": 2.7690591941133715,
"density_atomic": 0.029370637833485494,
"volume": 1089.523495588399,
"volume_molar": 20.503949536751808,
"formula_full": "Rb16 Si16",
"formula_reduced": "RbSi",
"formula_anonymous": "AB",
"energy": -102.05386925,
"energy_per_atom": -3.1891834140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.18986925,
"band_gap": 1.159,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.119000Z",
"spacegroup": 142
}
]
}