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{
"id": "mp-1239245",
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"structure_string": "Hf4 Cr4 Cu4 S16\n1.0\n6.810762 0.000000 0.000000\n0.000000 6.838688 0.000000\n0.000000 0.000000 11.252310\nHf Cr Cu S\n4 4 4 16\ndirect\n0.882722 0.000000 0.426525 Hf\n0.382722 0.000000 0.573475 Hf\n0.016649 0.000000 0.766019 Hf\n0.516649 0.000000 0.233981 Hf\n0.119288 0.500000 0.089062 Cr\n0.619288 0.500000 0.910938 Cr\n0.987224 0.500000 0.756689 Cr\n0.487224 0.500000 0.243311 Cr\n0.153363 0.000000 0.105264 Cu\n0.845075 0.500000 0.360639 Cu\n0.345075 0.500000 0.639361 Cu\n0.653363 0.000000 0.894736 Cu\n0.110595 0.259199 0.596975 S\n0.882803 0.250803 0.904809 S\n0.382803 0.250803 0.095191 S\n0.610595 0.259199 0.403025 S\n0.610595 0.740801 0.403025 S\n0.382803 0.749197 0.095191 S\n0.882803 0.749197 0.904809 S\n0.110595 0.740801 0.596975 S\n0.863123 0.000000 0.197854 S\n0.150056 0.500000 0.291817 S\n0.650056 0.500000 0.708183 S\n0.363123 0.000000 0.802146 S\n0.269184 0.500000 0.877104 S\n0.726520 0.000000 0.629954 S\n0.226520 0.000000 0.370046 S\n0.769184 0.500000 0.122896 S\n",
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{
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"created_at": "2022-09-04T14:44:17.718842Z",
"structure_string": "V4 Br20 N12\n1.0\n0.000000 0.000000 -8.133134\n0.000000 -12.393646 0.000000\n-11.368557 0.000000 0.000000\nV Br N\n4 20 12\ndirect\n0.344031 0.750000 0.405477 V\n0.155969 0.750000 0.905477 V\n0.655969 0.250000 0.594523 V\n0.844031 0.250000 0.094523 V\n0.310628 0.529534 0.360560 Br\n0.189372 0.970466 0.860560 Br\n0.689372 0.029534 0.639440 Br\n0.810628 0.470466 0.139440 Br\n0.689372 0.470466 0.639440 Br\n0.810628 0.029534 0.139440 Br\n0.310628 0.970466 0.360560 Br\n0.189372 0.529534 0.860560 Br\n0.057256 0.750000 0.455889 Br\n0.442744 0.750000 0.955889 Br\n0.942744 0.250000 0.544111 Br\n0.557256 0.250000 0.044111 Br\n0.055862 0.750000 0.200375 Br\n0.444138 0.750000 0.700375 Br\n0.944138 0.250000 0.799625 Br\n0.555862 0.250000 0.299625 Br\n0.574894 0.750000 0.279905 Br\n0.925106 0.750000 0.779905 Br\n0.425106 0.250000 0.720095 Br\n0.074894 0.250000 0.220095 Br\n0.815899 0.490905 0.295158 N\n0.684101 0.009095 0.795158 N\n0.184101 0.990905 0.704842 N\n0.315899 0.509095 0.204842 N\n0.184101 0.509095 0.704842 N\n0.315899 0.990905 0.204842 N\n0.815899 0.009095 0.295158 N\n0.684101 0.490905 0.795158 N\n0.421639 0.750000 0.539802 N\n0.078361 0.750000 0.039802 N\n0.578361 0.250000 0.460198 N\n0.921639 0.250000 0.960198 N\n",
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"volume": 1145.9412650668019,
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"formula_full": "V4 Br20 N12",
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{
"id": "mp-1182998",
"created_at": "2022-09-04T14:44:25.448247Z",
"structure_string": "Ag12 S4 N12 O12\n1.0\n6.738205 0.000000 0.000000\n0.000000 9.365690 0.000000\n0.000000 0.000000 12.168573\nAg S N O\n12 4 12 12\ndirect\n0.250000 0.753687 0.740697 Ag\n0.750000 0.246313 0.259303 Ag\n0.750000 0.753687 0.759303 Ag\n0.250000 0.246313 0.240697 Ag\n0.026542 0.457667 0.385880 Ag\n0.526542 0.542333 0.614120 Ag\n0.973458 0.457667 0.114120 Ag\n0.473458 0.542333 0.885880 Ag\n0.973458 0.542333 0.614120 Ag\n0.473458 0.457667 0.385880 Ag\n0.026542 0.542333 0.885880 Ag\n0.526542 0.457667 0.114120 Ag\n0.250000 0.757617 0.478920 S\n0.750000 0.242383 0.521080 S\n0.750000 0.757617 0.021080 S\n0.250000 0.242383 0.978920 S\n0.250000 0.649584 0.580987 N\n0.750000 0.350416 0.419013 N\n0.750000 0.649584 0.919013 N\n0.250000 0.350416 0.080987 N\n0.250000 0.624378 0.358878 N\n0.750000 0.375622 0.641122 N\n0.750000 0.624378 0.141122 N\n0.250000 0.375622 0.858878 N\n0.250000 0.135344 0.381624 N\n0.750000 0.864656 0.618376 N\n0.750000 0.135344 0.118376 N\n0.250000 0.864656 0.881624 N\n0.063319 0.831684 0.464916 O\n0.563319 0.168316 0.535084 O\n0.936681 0.831684 0.035084 O\n0.436681 0.168316 0.964916 O\n0.936681 0.168316 0.535084 O\n0.436681 0.831684 0.464916 O\n0.063319 0.168316 0.964916 O\n0.563319 0.831684 0.035084 O\n0.250000 0.680228 0.266126 O\n0.750000 0.319772 0.733874 O\n0.750000 0.680228 0.233874 O\n0.250000 0.319772 0.766126 O\n",
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"elements": [
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"formula_full": "Ag12 S4 N12 O12",
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"spacegroup": 57
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{
"id": "mp-752590",
"created_at": "2022-09-04T14:44:25.452508Z",
"structure_string": "Na4 Fe4 O10\n1.0\n-2.726760 2.769072 7.332536\n2.726760 -2.769072 7.332536\n2.726760 2.769072 -7.332536\nNa Fe O\n4 4 10\ndirect\n0.871324 0.391676 0.476486 Na\n0.584810 0.105162 0.476486 Na\n0.128676 0.605162 0.520352 Na\n0.415190 0.891676 0.520352 Na\n0.000000 0.990985 0.990985 Fe\n0.820344 0.788936 0.109279 Fe\n0.500000 0.490985 0.990985 Fe\n0.179656 0.288936 0.968592 Fe\n0.760868 0.250079 0.992192 O\n0.757887 0.750079 0.489212 O\n0.881064 0.125714 0.506778 O\n0.810264 0.836918 0.925469 O\n0.588552 0.615205 0.925469 O\n0.189736 0.115205 0.026653 O\n0.411448 0.336918 0.026653 O\n0.118936 0.625714 0.244650 O\n0.242113 0.731324 0.992192 O\n0.239132 0.231324 0.489212 O\n",
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"density": 3.5641155553557566,
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"formula_full": "Na4 Fe4 O10",
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"energy": -115.70705865,
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{
"id": "mp-1213537",
"created_at": "2022-09-04T14:44:25.462605Z",
"structure_string": "Nd25 Ni49 P33\n1.0\n-0.000000 -0.000000 -3.984614\n-11.179642 -19.363708 0.000000\n-11.179642 19.363708 -0.000000\nNd Ni P\n25 49 33\ndirect\n0.500000 0.572666 0.608533 Nd\n0.500000 0.035867 0.427334 Nd\n0.500000 0.035867 0.608533 Nd\n0.500000 0.391467 0.964133 Nd\n0.500000 0.391467 0.427334 Nd\n0.500000 0.572666 0.964133 Nd\n0.000000 0.822442 0.644885 Nd\n-0.000000 0.822442 0.177558 Nd\n0.000000 0.355115 0.177558 Nd\n0.500000 0.574390 0.148779 Nd\n0.500000 0.574390 0.425610 Nd\n0.500000 0.851221 0.425610 Nd\n-0.000000 0.000954 0.180084 Nd\n0.000000 0.179130 0.999046 Nd\n-0.000000 0.179130 0.180084 Nd\n-0.000000 0.819916 0.820870 Nd\n-0.000000 0.819916 0.999046 Nd\n0.000000 0.000954 0.820870 Nd\n-0.000000 0.000000 0.000000 Nd\n0.500000 0.213499 0.426997 Nd\n0.500000 0.213499 0.786501 Nd\n0.500000 0.573002 0.786501 Nd\n0.500000 0.392974 0.785949 Nd\n0.500000 0.392974 0.607026 Nd\n0.500000 0.214051 0.607026 Nd\n0.500000 0.885129 0.303776 Ni\n0.500000 0.418647 0.114871 Ni\n0.500000 0.418647 0.303776 Ni\n0.500000 0.696224 0.581353 Ni\n0.500000 0.696224 0.114871 Ni\n0.500000 0.885129 0.581353 Ni\n0.000000 0.804681 0.303719 Ni\n-0.000000 0.499038 0.195319 Ni\n0.000000 0.499038 0.303719 Ni\n0.000000 0.696281 0.500962 Ni\n0.000000 0.696281 0.195319 Ni\n-0.000000 0.804681 0.500962 Ni\n0.500000 0.695410 0.759859 Ni\n0.500000 0.064449 0.304590 Ni\n0.500000 0.064449 0.759859 Ni\n0.500000 0.240141 0.935551 Ni\n0.500000 0.240141 0.304590 Ni\n0.500000 0.695410 0.935551 Ni\n-0.000000 0.512459 0.024918 Ni\n0.000000 0.512459 0.487541 Ni\n-0.000000 0.975082 0.487541 Ni\n-0.000000 0.631006 0.262013 Ni\n0.000000 0.631006 0.368994 Ni\n-0.000000 0.737987 0.368994 Ni\n0.500000 0.060194 0.120388 Ni\n0.500000 0.060194 0.939806 Ni\n0.500000 0.879612 0.939806 Ni\n0.500000 0.707501 0.415002 Ni\n0.500000 0.707501 0.292499 Ni\n0.500000 0.584998 0.292499 Ni\n-0.000000 0.333333 0.666667 Ni\n0.000000 0.973671 0.302937 Ni\n-0.000000 0.329266 0.026329 Ni\n-0.000000 0.329266 0.302937 Ni\n-0.000000 0.697063 0.670734 Ni\n0.000000 0.697063 0.026329 Ni\n-0.000000 0.973671 0.670734 Ni\n0.000000 0.151044 0.302089 Ni\n-0.000000 0.151044 0.848956 Ni\n0.000000 0.697911 0.848956 Ni\n0.500000 0.880671 0.761343 Ni\n0.500000 0.880671 0.119329 Ni\n0.500000 0.238657 0.119329 Ni\n-0.000000 0.512778 0.667206 Ni\n0.000000 0.154427 0.487222 Ni\n0.000000 0.154427 0.667206 Ni\n0.000000 0.332794 0.845573 Ni\n-0.000000 0.332794 0.487222 Ni\n0.000000 0.512778 0.845573 Ni\n0.500000 0.763778 0.527556 P\n0.500000 0.763778 0.236222 P\n0.500000 0.472444 0.236222 P\n-0.000000 0.273725 0.547450 P\n0.000000 0.273725 0.726275 P\n-0.000000 0.452550 0.726275 P\n0.000000 0.452454 0.904908 P\n-0.000000 0.452454 0.547546 P\n0.000000 0.095092 0.547546 P\n0.500000 0.119284 0.238567 P\n0.500000 0.119284 0.880716 P\n0.500000 0.761433 0.880716 P\n-0.000000 0.631577 0.726765 P\n0.000000 0.095188 0.368423 P\n0.000000 0.095188 0.726765 P\n0.000000 0.273235 0.904812 P\n-0.000000 0.273235 0.368423 P\n0.000000 0.631577 0.904812 P\n0.000000 0.919475 0.370189 P\n0.000000 0.450714 0.080525 P\n-0.000000 0.450714 0.370189 P\n-0.000000 0.629811 0.549286 P\n0.000000 0.629811 0.080525 P\n0.000000 0.919475 0.549286 P\n0.500000 0.940587 0.881174 P\n0.500000 0.940587 0.059413 P\n0.500000 0.118826 0.059413 P\n0.500000 0.941947 0.238502 P\n0.500000 0.296555 0.058053 P\n0.500000 0.296555 0.238502 P\n0.500000 0.761498 0.703445 P\n0.500000 0.761498 0.058053 P\n0.500000 0.941947 0.703445 P\n",
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{
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"structure_string": "Rb2 Li1 V1 Cl6\n1.0\n3.562541 -6.170502 0.000000\n3.562541 6.170502 0.000000\n0.000000 0.000000 6.076225\nRb Li V Cl\n2 1 1 6\ndirect\n0.333333 0.666667 0.242902 Rb\n0.666667 0.333333 0.757098 Rb\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 V\n0.843029 0.156971 0.267766 Cl\n0.156971 0.843029 0.732234 Cl\n0.843029 0.686058 0.267766 Cl\n0.156971 0.313942 0.732234 Cl\n0.313942 0.156971 0.267766 Cl\n0.686058 0.843029 0.732234 Cl\n",
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"formula_full": "Rb2 Li1 V1 Cl6",
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{
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{
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{
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{
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}