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{
"id": "mp-1228845",
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{
"id": "mp-569349",
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"structure_string": "Rb16 Hg8 P8 Se40\n1.0\n18.064917 0.000000 0.000000\n0.000000 18.064917 0.000000\n0.000000 0.000000 7.376903\nRb Hg P Se\n16 8 8 40\ndirect\n0.147326 0.173495 0.021820 Rb\n0.411655 0.121319 0.985353 Rb\n0.647326 0.673495 0.478180 Rb\n0.621319 0.088345 0.485353 Rb\n0.826505 0.147326 0.978180 Rb\n0.088345 0.378681 0.514647 Rb\n0.352674 0.326505 0.478180 Rb\n0.588345 0.878681 0.985353 Rb\n0.878681 0.411655 0.014647 Rb\n0.378681 0.911655 0.485353 Rb\n0.673495 0.352674 0.521820 Rb\n0.911655 0.621319 0.514647 Rb\n0.852674 0.826505 0.021820 Rb\n0.121319 0.588345 0.014647 Rb\n0.173495 0.852674 0.978180 Rb\n0.326505 0.647326 0.521820 Rb\n0.130163 0.937790 0.474186 Hg\n0.869837 0.062210 0.474186 Hg\n0.562210 0.630163 0.974186 Hg\n0.437790 0.369837 0.974186 Hg\n0.630163 0.437790 0.025814 Hg\n0.937790 0.869837 0.525814 Hg\n0.369837 0.562210 0.025814 Hg\n0.062210 0.130163 0.525814 Hg\n0.731784 0.906084 0.518753 P\n0.268216 0.093916 0.518753 P\n0.093916 0.731784 0.481247 P\n0.406084 0.768216 0.018753 P\n0.768216 0.593916 0.981247 P\n0.231784 0.406084 0.981247 P\n0.593916 0.231784 0.018753 P\n0.906084 0.268216 0.481247 P\n0.266111 0.480298 0.211501 Se\n0.696396 0.304295 0.005252 Se\n0.803604 0.195705 0.494748 Se\n0.432729 0.489527 0.740059 Se\n0.989527 0.067271 0.240059 Se\n0.233889 0.019702 0.288499 Se\n0.489527 0.567271 0.259941 Se\n0.753841 0.537816 0.717809 Se\n0.371752 0.883769 0.972055 Se\n0.567271 0.510473 0.740059 Se\n0.116231 0.371752 0.027945 Se\n0.037816 0.746159 0.217809 Se\n0.519702 0.266111 0.788499 Se\n0.962184 0.253841 0.217809 Se\n0.019702 0.766111 0.711501 Se\n0.010473 0.932729 0.240059 Se\n0.067271 0.010473 0.759941 Se\n0.246159 0.462184 0.717809 Se\n0.804295 0.803604 0.505252 Se\n0.883769 0.628248 0.027945 Se\n0.128248 0.616231 0.527945 Se\n0.628248 0.116231 0.972055 Se\n0.537816 0.246159 0.282191 Se\n0.510473 0.432729 0.259941 Se\n0.480298 0.733889 0.788499 Se\n0.746159 0.962184 0.782191 Se\n0.253841 0.037816 0.782191 Se\n0.980298 0.233889 0.711501 Se\n0.196396 0.804295 0.494748 Se\n0.695705 0.696396 0.994748 Se\n0.462184 0.753841 0.282191 Se\n0.383769 0.128248 0.472055 Se\n0.195705 0.196396 0.505252 Se\n0.932729 0.989527 0.759941 Se\n0.616231 0.871752 0.472055 Se\n0.733889 0.519702 0.211501 Se\n0.303604 0.695705 0.005252 Se\n0.766111 0.980298 0.288499 Se\n0.871752 0.383769 0.527945 Se\n0.304295 0.303604 0.994748 Se\n",
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"elements": [
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"density_atomic": 0.02990793874497462,
"volume": 2407.3875707030475,
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"formula_full": "Rb16 Hg8 P8 Se40",
"formula_reduced": "Rb2HgPSe5",
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"spacegroup": 86
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{
"id": "mp-7547",
"created_at": "2022-09-04T14:48:15.561295Z",
"structure_string": "Ba2 Se4\n1.0\n2.513431 4.876077 0.000000\n-2.513431 4.876077 0.000000\n0.000000 4.382240 8.411982\nBa Se\n2 4\ndirect\n0.127790 0.872210 0.250000 Ba\n0.872210 0.127790 0.750000 Ba\n0.781344 0.528846 0.974041 Se\n0.471154 0.218656 0.525959 Se\n0.528846 0.781344 0.474041 Se\n0.218656 0.471154 0.025959 Se\n",
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"density": 4.755527898673813,
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"volume": 206.1891711047149,
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"formula_full": "Ba2 Se4",
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"spacegroup": 15
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{
"id": "mp-1096470",
"created_at": "2022-09-04T14:48:15.565282Z",
"structure_string": "Zr2 Pd1 Pt1\n1.0\n-5.004725 5.595588 7.922515\n5.004725 -5.595588 7.922515\n5.004725 5.595588 -7.922515\nZr Pd Pt\n2 1 1\ndirect\n0.000000 0.253307 0.253307 Zr\n0.000000 0.746693 0.746693 Zr\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pt\n",
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"volume": 887.4604556308261,
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"formula_full": "Zr2 Pd1 Pt1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:40:06.668000Z",
"spacegroup": 71
},
{
"id": "mp-1224104",
"created_at": "2022-09-04T14:48:15.567572Z",
"structure_string": "Ho1 Ti1 Fe11\n1.0\n-2.353698 4.241522 4.248320\n2.353698 -4.241522 4.248320\n2.353698 4.241522 -4.248320\nHo Ti Fe\n1 1 11\ndirect\n0.006379 0.000000 0.006379 Ho\n0.633299 0.000000 0.633299 Ti\n0.499685 0.497862 0.500324 Fe\n0.499685 0.999361 0.001823 Fe\n0.002462 0.000639 0.500324 Fe\n0.002462 0.502138 0.001823 Fe\n0.227238 0.500000 0.727238 Fe\n0.776179 0.500000 0.276179 Fe\n0.777536 0.278274 0.499262 Fe\n0.220988 0.721726 0.499262 Fe\n0.354544 0.000000 0.354544 Fe\n0.356711 0.356940 0.999772 Fe\n0.642832 0.643060 0.999772 Fe\n",
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"elements": [
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"density_atomic": 0.07662909149820403,
"volume": 169.64836390243102,
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"formula_full": "Ho1 Ti1 Fe11",
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{
"id": "mp-774430",
"created_at": "2022-09-04T14:48:15.568944Z",
"structure_string": "Li4 Mn2 F8\n1.0\n1.488183 -4.828663 0.000000\n1.488183 4.828663 0.000000\n0.000000 0.000000 9.901723\nLi Mn F\n4 2 8\ndirect\n0.625732 0.374268 0.438901 Li\n0.625732 0.374268 0.061099 Li\n0.374268 0.625732 0.561099 Li\n0.374268 0.625732 0.938901 Li\n0.881967 0.118033 0.250000 Mn\n0.118033 0.881967 0.750000 Mn\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.541627 0.458373 0.250000 F\n0.721037 0.278963 0.618054 F\n0.721037 0.278963 0.881946 F\n0.458373 0.541627 0.750000 F\n0.278963 0.721037 0.118054 F\n0.278963 0.721037 0.381946 F\n",
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"volume": 142.30625967793063,
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"formula_full": "Li4 Mn2 F8",
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{
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"structure_string": "U8 Ir8\n1.0\n4.676288 0.000000 0.000000\n1.371998 6.604661 0.000000\n1.372171 1.573930 10.043497\nU Ir\n8 8\ndirect\n0.750767 0.967677 0.271441 U\n0.249233 0.032323 0.728559 U\n0.391111 0.539560 0.255606 U\n0.608889 0.460440 0.744394 U\n0.810097 0.006568 0.595933 U\n0.189903 0.993432 0.404067 U\n0.233364 0.395474 0.592707 U\n0.766636 0.604526 0.407293 U\n0.105019 0.273213 0.913921 Ir\n0.894981 0.726787 0.086079 Ir\n0.431779 0.697709 0.952289 Ir\n0.568221 0.302291 0.047711 Ir\n0.698763 0.021500 0.884343 Ir\n0.301237 0.978500 0.115657 Ir\n0.983508 0.670844 0.810772 Ir\n0.016492 0.329156 0.189228 Ir\n",
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{
"id": "mp-20085",
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"structure_string": "La2 Ti2 Ge6\n1.0\n3.172049 -5.494149 0.000000\n3.172049 5.494149 0.000000\n0.000000 0.000000 5.924970\nLa Ti Ge\n2 2 6\ndirect\n0.666667 0.333333 0.250000 La\n0.333333 0.666667 0.750000 La\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.196931 0.803069 0.250000 Ge\n0.803069 0.606138 0.750000 Ge\n0.196931 0.393862 0.250000 Ge\n0.803069 0.196931 0.750000 Ge\n0.393862 0.196931 0.750000 Ge\n0.606138 0.803069 0.250000 Ge\n",
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{
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{
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{
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"created_at": "2022-09-04T14:48:15.602451Z",
"structure_string": "Pb12 N72\n1.0\n6.730475 0.000000 0.000000\n0.000000 11.543127 0.000000\n0.000000 0.000000 16.492396\nPb N\n12 72\ndirect\n0.441540 0.636451 0.750000 Pb\n0.058460 0.136451 0.250000 Pb\n0.340631 0.876793 0.411007 Pb\n0.840631 0.623207 0.088993 Pb\n0.659369 0.123207 0.911007 Pb\n0.159369 0.376793 0.588993 Pb\n0.659369 0.123207 0.588993 Pb\n0.941540 0.863549 0.750000 Pb\n0.159369 0.376793 0.911007 Pb\n0.840631 0.623207 0.411007 Pb\n0.558460 0.363549 0.250000 Pb\n0.340631 0.876793 0.088993 Pb\n0.148855 0.713953 0.865992 N\n0.934329 0.236573 0.998697 N\n0.157974 0.001154 0.909670 N\n0.148855 0.713953 0.634008 N\n0.007558 0.005866 0.627973 N\n0.109452 0.738063 0.933391 N\n0.065671 0.763427 0.001303 N\n0.851145 0.286047 0.134008 N\n0.657974 0.498846 0.909670 N\n0.652552 0.780411 0.321802 N\n0.163466 0.407476 0.250000 N\n0.346463 0.221461 0.750000 N\n0.808260 0.503321 0.946531 N\n0.836534 0.592524 0.750000 N\n0.308260 0.996679 0.946531 N\n0.890548 0.261937 0.433391 N\n0.390548 0.238063 0.066609 N\n0.351145 0.213953 0.365992 N\n0.361890 0.986099 0.250000 N\n0.152552 0.719589 0.321802 N\n0.851145 0.286047 0.365992 N\n0.191740 0.496679 0.446531 N\n0.808260 0.503321 0.553469 N\n0.016186 0.460977 0.250000 N\n0.507558 0.494134 0.627973 N\n0.492442 0.505866 0.127973 N\n0.342026 0.501154 0.409670 N\n0.890548 0.261937 0.066609 N\n0.347448 0.219589 0.678198 N\n0.663466 0.092524 0.250000 N\n0.347448 0.219589 0.821802 N\n0.842026 0.998846 0.090330 N\n0.565671 0.736573 0.001303 N\n0.609452 0.761937 0.933391 N\n0.657974 0.498846 0.590330 N\n0.109452 0.738063 0.566609 N\n0.983814 0.539023 0.750000 N\n0.342026 0.501154 0.090330 N\n0.336534 0.907476 0.750000 N\n0.492442 0.505866 0.372027 N\n0.992442 0.994134 0.127973 N\n0.691740 0.003321 0.446531 N\n0.691740 0.003321 0.053469 N\n0.157974 0.001154 0.590330 N\n0.638110 0.013901 0.750000 N\n0.007558 0.005866 0.872027 N\n0.516186 0.039023 0.250000 N\n0.191740 0.496679 0.053469 N\n0.609452 0.761937 0.566609 N\n0.152552 0.719589 0.178198 N\n0.351145 0.213953 0.134008 N\n0.861890 0.513901 0.250000 N\n0.390548 0.238063 0.433391 N\n0.847448 0.280411 0.821802 N\n0.847448 0.280411 0.678198 N\n0.138110 0.486099 0.750000 N\n0.308260 0.996679 0.553469 N\n0.153537 0.721461 0.250000 N\n0.652552 0.780411 0.178198 N\n0.434329 0.263427 0.501303 N\n0.846463 0.278539 0.750000 N\n0.434329 0.263427 0.998697 N\n0.065671 0.763427 0.498697 N\n0.565671 0.736573 0.498697 N\n0.507558 0.494134 0.872027 N\n0.842026 0.998846 0.409670 N\n0.648855 0.786047 0.634008 N\n0.483814 0.960977 0.750000 N\n0.648855 0.786047 0.865992 N\n0.992442 0.994134 0.372027 N\n0.653537 0.778539 0.250000 N\n0.934329 0.236573 0.501303 N\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Pb",
"N"
],
"chemical_system": "N-Pb",
"density": 4.529275318381045,
"density_atomic": 0.06555809761927549,
"volume": 1281.3062466794674,
"volume_molar": 9.185960207346472,
"formula_full": "Pb12 N72",
"formula_reduced": "PbN6",
"formula_anonymous": "AB6",
"energy": -635.59728962,
"energy_per_atom": -7.566634400238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.60528962,
"band_gap": 2.5064,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008506,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.899000Z",
"spacegroup": 62
},
{
"id": "mp-1220709",
"created_at": "2022-09-04T14:48:15.616172Z",
"structure_string": "Nb3 Sb3 O13\n1.0\n3.751791 6.568730 0.000000\n-3.751791 6.568730 0.000000\n0.000000 4.323294 6.222855\nNb Sb O\n3 3 13\ndirect\n0.496580 0.995026 0.986326 Nb\n0.995026 0.496580 0.986326 Nb\n0.498010 0.498010 0.514713 Nb\n0.496520 0.496520 0.013386 Sb\n0.011598 0.482028 0.431171 Sb\n0.482028 0.011598 0.431171 Sb\n0.425601 0.807558 0.954058 O\n0.824923 0.446157 0.334956 O\n0.807558 0.425601 0.954058 O\n0.446157 0.824923 0.334956 O\n0.797998 0.797998 0.963754 O\n0.439295 0.439295 0.324249 O\n0.551928 0.177460 0.103990 O\n0.191209 0.560918 0.697187 O\n0.177460 0.551928 0.103990 O\n0.560918 0.191209 0.697187 O\n0.196806 0.196806 0.060346 O\n0.556379 0.556379 0.708452 O\n0.169004 0.169004 0.524722 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Nb",
"Sb",
"O"
],
"chemical_system": "Nb-O-Sb",
"density": 4.612586806018779,
"density_atomic": 0.06194608661633838,
"volume": 306.7183261741141,
"volume_molar": 9.721583862590037,
"formula_full": "Nb3 Sb3 O13",
"formula_reduced": "Nb3Sb3O13",
"formula_anonymous": "A3B3C13",
"energy": -154.03735332000002,
"energy_per_atom": -8.107229122105265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.10635332,
"band_gap": 2.612,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:07.388000Z",
"spacegroup": 8
}
]
}