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{
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"structure_string": "Ca2 Mg4\n1.0\n1.722537 -2.983522 0.000000\n1.722537 2.983522 0.000000\n0.000000 0.000000 16.887299\nCa Mg\n2 4\ndirect\n0.666667 0.333333 0.095567 Ca\n0.333333 0.666667 0.904433 Ca\n0.333333 0.666667 0.265987 Mg\n0.666667 0.333333 0.422014 Mg\n0.333333 0.666667 0.577986 Mg\n0.666667 0.333333 0.734013 Mg\n",
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{
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{
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"structure_string": "Tb3 Nd1 Fe34\n1.0\n4.262929 2.460844 4.144652\n-4.262929 2.460844 4.144652\n0.000000 -9.839820 8.287198\nTb Nd Fe\n3 1 34\ndirect\n0.658375 0.658375 0.829095 Tb\n0.341018 0.341018 0.170588 Tb\n0.341688 0.341688 0.670738 Tb\n0.657770 0.657770 0.328954 Nd\n0.903749 0.903749 0.452050 Fe\n0.903222 0.903222 0.951497 Fe\n0.096986 0.096986 0.048227 Fe\n0.096870 0.096870 0.548629 Fe\n0.000622 0.000622 0.249783 Fe\n0.000074 0.000074 0.749987 Fe\n0.000616 0.499569 0.500496 Fe\n0.000033 0.499988 0.999859 Fe\n0.499988 0.000033 0.999859 Fe\n0.499569 0.000616 0.500496 Fe\n0.845582 0.342346 0.171078 Fe\n0.844998 0.343283 0.671789 Fe\n0.342257 0.342257 0.422819 Fe\n0.343403 0.343403 0.922448 Fe\n0.342346 0.845582 0.171078 Fe\n0.343283 0.844998 0.671789 Fe\n0.155137 0.656788 0.328436 Fe\n0.155043 0.656722 0.828237 Fe\n0.656603 0.656603 0.076779 Fe\n0.656848 0.656848 0.578380 Fe\n0.656788 0.155137 0.328436 Fe\n0.656722 0.155043 0.828237 Fe\n0.292145 0.707071 0.500655 Fe\n0.293679 0.706363 0.999841 Fe\n0.707039 0.001045 0.146007 Fe\n0.706436 0.999929 0.646943 Fe\n0.000864 0.292170 0.353541 Fe\n0.000052 0.293616 0.853131 Fe\n0.292170 0.000864 0.353541 Fe\n0.293616 0.000052 0.853131 Fe\n0.001045 0.707039 0.146007 Fe\n0.999929 0.706436 0.646943 Fe\n0.707071 0.292145 0.500655 Fe\n0.706363 0.293679 0.999841 Fe\n",
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"elements": [
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"formula_full": "Tb3 Nd1 Fe34",
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"energy": -306.30121606,
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"spacegroup": 8
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{
"id": "mp-1199266",
"created_at": "2022-09-04T14:40:16.690261Z",
"structure_string": "Ce2 P10 N4 O30\n1.0\n5.838177 4.253994 0.000000\n-5.838177 4.253994 0.000000\n0.000000 0.713114 13.141982\nCe P N O\n2 10 4 30\ndirect\n0.108239 0.915829 0.251314 Ce\n0.915829 0.108239 0.751314 Ce\n0.397306 0.000168 0.011965 P\n0.000168 0.397306 0.511965 P\n0.552001 0.797208 0.336467 P\n0.797208 0.552001 0.836467 P\n0.812899 0.020771 0.032093 P\n0.020771 0.812899 0.532093 P\n0.798145 0.620182 0.060346 P\n0.620182 0.798145 0.560346 P\n0.225332 0.442878 0.325182 P\n0.442878 0.225332 0.825182 P\n0.667504 0.370172 0.208278 N\n0.370172 0.667504 0.708278 N\n0.254239 0.473559 0.056429 N\n0.473559 0.254239 0.556429 N\n0.706541 0.781928 0.028952 O\n0.781928 0.706541 0.528952 O\n0.091888 0.912208 0.429383 O\n0.912208 0.091888 0.929383 O\n0.455627 0.566812 0.324293 O\n0.566812 0.455627 0.824293 O\n0.116175 0.579252 0.291690 O\n0.579252 0.116175 0.791690 O\n0.208033 0.256772 0.272669 O\n0.256772 0.208033 0.772669 O\n0.621743 0.459575 0.126329 O\n0.459575 0.621743 0.626329 O\n0.623866 0.084794 0.043427 O\n0.084794 0.623866 0.543427 O\n0.515714 0.818343 0.460523 O\n0.818343 0.515714 0.960523 O\n0.927612 0.062550 0.124976 O\n0.062550 0.927612 0.624976 O\n0.972320 0.682955 0.121455 O\n0.682955 0.972320 0.621455 O\n0.820578 0.347977 0.455482 O\n0.347977 0.820578 0.955482 O\n0.186153 0.384406 0.444821 O\n0.384406 0.186153 0.944821 O\n0.435105 0.912114 0.288465 O\n0.912114 0.435105 0.788465 O\n0.764073 0.841030 0.310216 O\n0.841030 0.764073 0.810216 O\n0.290450 0.010176 0.111844 O\n0.010176 0.290450 0.611844 O\n",
"nsites": 46,
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"elements": [
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"N",
"O"
],
"chemical_system": "Ce-N-O-P",
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"density_atomic": 0.07046814467883068,
"volume": 652.7772259316889,
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"formula_full": "Ce2 P10 N4 O30",
"formula_reduced": "CeP5N2O15",
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"energy": -344.24662882,
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"spacegroup": 9
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{
"id": "mp-1097773",
"created_at": "2022-09-04T14:40:16.691573Z",
"structure_string": "Fe1 N2 Cl2\n1.0\n3.538093 -3.888989 0.000000\n3.538093 3.888989 0.000000\n0.000000 0.000000 3.455991\nFe N Cl\n1 2 2\ndirect\n0.500000 0.500000 0.000000 Fe\n0.283518 0.716482 0.000000 N\n0.716482 0.283518 0.000000 N\n0.280686 0.280686 0.500000 Cl\n0.719314 0.719314 0.500000 Cl\n",
"nsites": 5,
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"elements": [
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"volume": 95.10614041425139,
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"formula_full": "Fe1 N2 Cl2",
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"formula_anonymous": "AB2C2",
"energy": -24.12201247,
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"spacegroup": 65
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{
"id": "mp-25444",
"created_at": "2022-09-04T14:40:16.701841Z",
"structure_string": "Co2 P2 O8 F2\n1.0\n5.266241 0.000000 0.000000\n-0.516824 5.270100 0.000000\n-2.260194 -2.586472 6.544821\nCo P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.349688 0.670704 0.232813 P\n0.650312 0.329296 0.767187 P\n0.695716 0.134245 0.885763 O\n0.763383 0.626564 0.911345 O\n0.789152 0.264702 0.604461 O\n0.344395 0.289859 0.645371 O\n0.236617 0.373436 0.088655 O\n0.210848 0.735298 0.395539 O\n0.655605 0.710141 0.354629 O\n0.304284 0.865755 0.114237 O\n0.058362 0.894521 0.727276 F\n0.941638 0.105479 0.272724 F\n",
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],
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"formula_full": "Co2 P2 O8 F2",
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{
"id": "mp-1026550",
"created_at": "2022-09-04T14:40:16.704108Z",
"structure_string": "Sr1 Mg14 Bi1\n1.0\n6.593103 -0.000000 0.000000\n-3.296552 5.709794 0.000000\n0.000000 0.000000 10.681788\nSr Mg Bi\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Sr\n0.173092 0.836545 0.125000 Mg\n0.162543 0.831271 0.625000 Mg\n0.663455 0.326908 0.125000 Mg\n0.668729 0.337457 0.625000 Mg\n0.663455 0.836545 0.125000 Mg\n0.668729 0.831271 0.625000 Mg\n0.337997 0.162003 0.379099 Mg\n0.337997 0.162003 0.870901 Mg\n0.337997 0.675995 0.379099 Mg\n0.337997 0.675995 0.870901 Mg\n0.824005 0.162003 0.379099 Mg\n0.824005 0.162003 0.870901 Mg\n0.833333 0.666667 0.370198 Mg\n0.833333 0.666667 0.879802 Mg\n0.166667 0.333333 0.625000 Bi\n",
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{
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"structure_string": "Sr2 Pr2 Al6 O14\n1.0\n5.604547 -5.609598 0.000000\n5.604547 5.609598 0.000000\n0.000000 0.000000 5.257564\nSr Pr Al O\n2 2 6 14\ndirect\n0.161478 0.838521 0.489670 Sr\n0.838521 0.161479 0.489670 Sr\n0.662841 0.662841 0.511455 Pr\n0.337159 0.337159 0.511455 Pr\n0.358519 0.641481 0.039437 Al\n0.855789 0.855789 0.961045 Al\n0.641481 0.358519 0.039437 Al\n0.144211 0.144211 0.961045 Al\n0.500000 0.000000 0.998792 Al\n0.000000 0.500000 0.998792 Al\n0.368763 0.631237 0.706921 O\n0.848686 0.848686 0.291670 O\n0.631237 0.368763 0.706921 O\n0.151314 0.151314 0.291670 O\n0.000000 0.000000 0.833898 O\n0.500000 0.500000 0.191394 O\n0.419051 0.833553 0.188092 O\n0.908370 0.661092 0.806090 O\n0.580949 0.166447 0.188092 O\n0.091630 0.338908 0.806090 O\n0.338908 0.091630 0.806090 O\n0.833553 0.419051 0.188092 O\n0.661092 0.908370 0.806090 O\n0.166447 0.580949 0.188092 O\n",
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"formula_full": "Sr2 Pr2 Al6 O14",
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{
"id": "mp-1206226",
"created_at": "2022-09-04T14:40:16.713893Z",
"structure_string": "Ag1 Bi3 Te6\n1.0\n-5.906626 -10.230575 0.000000\n-5.481141 9.984922 0.000000\n0.000000 0.000000 -58.248389\nAg Bi Te\n1 3 6\ndirect\n0.000000 -0.000000 0.000000 Ag\n0.000000 -0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.500000 0.000000 Bi\n0.000000 -0.000000 0.768996 Te\n0.000000 -0.000000 0.231004 Te\n0.752544 0.752340 -0.000000 Te\n0.247456 0.247660 0.000000 Te\n0.000204 0.247660 -0.000000 Te\n0.999796 0.752340 0.000000 Te\n",
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{
"id": "mp-1233826",
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"structure_string": "Mg1 Cd4 Cu4 As4 H4 O20\n1.0\n0.223629 -0.028826 6.237906\n7.977364 -0.331800 0.271473\n-0.414670 9.271333 -0.043524\nMg Cd Cu As H O\n1 4 4 4 4 20\ndirect\n0.593871 0.277249 0.032729 Mg\n0.373248 0.611490 0.330388 Cd\n0.205357 0.084037 0.204575 Cd\n0.738748 0.449191 0.672905 Cd\n0.781690 0.881566 0.812173 Cd\n0.388212 0.672140 0.959915 Cu\n0.003114 0.008865 0.512841 Cu\n0.005175 0.480224 0.016952 Cu\n0.498170 0.000221 0.515228 Cu\n0.228863 0.628554 0.639544 As\n0.259129 0.081904 0.860500 As\n0.774356 0.360375 0.346937 As\n0.723042 0.876699 0.151161 As\n0.115018 0.729159 0.148153 H\n0.241101 0.246211 0.484609 H\n0.884643 0.248402 0.852927 H\n0.777926 0.768946 0.506803 H\n0.542950 0.345907 0.240092 O\n0.961882 0.881814 0.245070 O\n0.001477 0.635189 0.745699 O\n0.478319 0.051096 0.748096 O\n0.455988 0.630155 0.753787 O\n0.019303 0.091072 0.765533 O\n0.982453 0.328024 0.226153 O\n0.506185 0.887574 0.268067 O\n0.259755 0.453620 0.519924 O\n0.242640 0.931256 0.982267 O\n0.728620 0.559724 0.436807 O\n0.709336 0.039025 0.037592 O\n0.233248 0.793890 0.529232 O\n0.286144 0.268566 0.970540 O\n0.783637 0.230936 0.489531 O\n0.721437 0.698427 0.027564 O\n0.205621 0.623387 0.117103 O\n0.245885 0.123481 0.451075 O\n0.800028 0.353964 0.894589 O\n0.764261 0.881946 0.560081 O\n",
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"updated_at": "2021-11-28T01:34:49.322000Z",
"spacegroup": 1
},
{
"id": "mp-573710",
"created_at": "2022-09-04T14:40:16.723863Z",
"structure_string": "Cs2 Tb2 Zn2 Se6\n1.0\n2.095492 -8.097386 0.000000\n2.095492 8.097386 0.000000\n0.000000 0.000000 11.045306\nCs Tb Zn Se\n2 2 2 6\ndirect\n0.742216 0.257784 0.250000 Cs\n0.257784 0.742216 0.750000 Cs\n0.000000 0.000000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.460997 0.539003 0.250000 Zn\n0.539003 0.460997 0.750000 Zn\n0.616914 0.383086 0.940562 Se\n0.054711 0.945289 0.250000 Se\n0.383086 0.616914 0.059438 Se\n0.945289 0.054711 0.750000 Se\n0.616914 0.383086 0.559438 Se\n0.383086 0.616914 0.440562 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Tb",
"Zn",
"Se"
],
"chemical_system": "Cs-Se-Tb-Zn",
"density": 5.2639835485706135,
"density_atomic": 0.032014199625119276,
"volume": 374.83367194925745,
"volume_molar": 18.810842783884098,
"formula_full": "Cs2 Tb2 Zn2 Se6",
"formula_reduced": "CsTbZnSe3",
"formula_anonymous": "ABCD3",
"energy": -54.35580709,
"energy_per_atom": -4.5296505908333335,
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"is_stable": null,
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"updated_at": "2021-11-28T01:34:57.220000Z",
"spacegroup": 63
},
{
"id": "mp-1095508",
"created_at": "2022-09-04T14:40:16.725409Z",
"structure_string": "Er5 S7\n1.0\n1.886550 6.354893 0.000000\n-1.886550 6.354893 0.000000\n0.000000 2.918362 11.149304\nEr S\n5 7\ndirect\n0.000000 0.000000 0.000000 Er\n0.112313 0.112313 0.577904 Er\n0.887687 0.887687 0.422096 Er\n0.301233 0.301233 0.810854 Er\n0.698767 0.698767 0.189146 Er\n0.500000 0.500000 0.500000 S\n0.659651 0.659651 0.948429 S\n0.340349 0.340349 0.051571 S\n0.959652 0.959652 0.784620 S\n0.040348 0.040348 0.215380 S\n0.259398 0.259398 0.352668 S\n0.740602 0.740602 0.647332 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "Er-S",
"density": 6.58882271995539,
"density_atomic": 0.0448876563291666,
"volume": 267.3340731358873,
"volume_molar": 13.416028486403734,
"formula_full": "Er5 S7",
"formula_reduced": "Er5S7",
"formula_anonymous": "A5B7",
"energy": -80.00218885,
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"updated_at": "2021-11-28T01:34:49.220000Z",
"spacegroup": 12
}
]
}