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{
"id": "mp-758543",
"created_at": "2022-09-04T14:39:29.791679Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.139270 -0.003555 -0.000012\n1.023077 9.500436 0.000009\n-0.000014 0.000007 6.076818\nLi Co P O\n4 4 4 16\ndirect\n0.158834 0.928352 0.639099 Li\n0.341168 0.571651 0.139092 Li\n0.658835 0.428352 0.860901 Li\n0.841168 0.071652 0.360908 Li\n0.296054 0.158262 0.111873 Co\n0.796056 0.658262 0.388128 Co\n0.204001 0.341702 0.611895 Co\n0.703994 0.841700 0.888110 Co\n0.256807 0.637021 0.649293 P\n0.243162 0.862978 0.149275 P\n0.756805 0.137024 0.850705 P\n0.743166 0.362977 0.350726 P\n0.005615 0.745073 0.665161 O\n0.505613 0.245073 0.834838 O\n0.494387 0.754953 0.165122 O\n0.994392 0.254956 0.334878 O\n0.999748 0.778735 0.138677 O\n0.499752 0.278736 0.361325 O\n0.500249 0.721245 0.638720 O\n0.000247 0.221244 0.861278 O\n0.217586 0.553117 0.433673 O\n0.282420 0.946931 0.933709 O\n0.717587 0.053119 0.066327 O\n0.782420 0.446928 0.566290 O\n0.281345 0.524940 0.834497 O\n0.218619 0.975038 0.334538 O\n0.781351 0.024942 0.665500 O\n0.718619 0.475038 0.165462 O\n",
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],
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"formula_full": "Li4 Co4 P4 O16",
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"spacegroup": 14
},
{
"id": "mp-1224475",
"created_at": "2022-09-04T14:39:29.791202Z",
"structure_string": "Hf4 Pt16\n1.0\n4.016696 0.000000 0.000000\n0.000000 4.016696 0.000000\n0.000000 0.000000 20.177991\nHf Pt\n4 16\ndirect\n0.000000 0.000000 0.196580 Hf\n0.000000 0.000000 0.399447 Hf\n0.000000 0.000000 0.600553 Hf\n0.000000 0.000000 0.803420 Hf\n0.500000 0.500000 0.000000 Pt\n0.500000 0.500000 0.200373 Pt\n0.500000 0.500000 0.400216 Pt\n0.500000 0.500000 0.599784 Pt\n0.500000 0.500000 0.799627 Pt\n0.500000 0.000000 0.101438 Pt\n0.500000 0.000000 0.300376 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.000000 0.699624 Pt\n0.500000 0.000000 0.898562 Pt\n0.000000 0.500000 0.101438 Pt\n0.000000 0.500000 0.300376 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.500000 0.699624 Pt\n0.000000 0.500000 0.898562 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 20,
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"elements": [
"Hf",
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],
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"density": 19.56289118663839,
"density_atomic": 0.061434756900215784,
"volume": 325.5486146463412,
"volume_molar": 9.802497908116324,
"formula_full": "Hf4 Pt16",
"formula_reduced": "HfPt4",
"formula_anonymous": "AB4",
"energy": -154.41894081,
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"updated_at": "2021-11-28T01:34:31.172000Z",
"spacegroup": 123
},
{
"id": "mp-33009",
"created_at": "2022-09-04T14:39:29.785993Z",
"structure_string": "Mn4 O8\n1.0\n0.000002 -4.487739 -0.000051\n2.929568 0.000049 4.429457\n-2.926852 0.000051 4.427435\nMn O\n4 8\ndirect\n0.999992 0.499986 0.500040 Mn\n0.500050 0.499956 0.000050 Mn\n0.999966 0.999998 0.999984 Mn\n0.500082 0.000049 0.499944 Mn\n0.184255 0.852140 0.352186 O\n0.184278 0.352085 0.852289 O\n0.684413 0.147889 0.147730 O\n0.684364 0.647896 0.647787 O\n0.315694 0.352091 0.352219 O\n0.315728 0.852089 0.852154 O\n0.815608 0.647884 0.147852 O\n0.815569 0.147938 0.647764 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.961372677295508,
"density_atomic": 0.10310272233533489,
"volume": 116.38877934736564,
"volume_molar": 5.840913434286808,
"formula_full": "Mn4 O8",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy": -97.54379522,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:34:29.210000Z",
"spacegroup": 58
},
{
"id": "mp-1031026",
"created_at": "2022-09-04T14:39:29.779578Z",
"structure_string": "Rb1 Li1 Mg6 O7\n1.0\n8.138383 0.000000 0.000000\n-0.000000 4.607344 0.000000\n0.000000 0.000000 4.607344\nRb Li Mg O\n1 1 6 7\ndirect\n0.427015 0.000000 -0.000000 Rb\n0.976670 0.000000 0.000000 Li\n0.004119 0.500000 0.500000 Mg\n0.514529 0.500000 0.500000 Mg\n0.252595 0.000000 0.500000 Mg\n0.754926 -0.000000 0.500000 Mg\n0.252595 0.500000 0.000000 Mg\n0.754926 0.500000 -0.000000 Mg\n0.754522 0.000000 0.000000 O\n0.259295 0.500000 0.500000 O\n0.759379 0.500000 0.500000 O\n0.018683 0.000000 0.500000 O\n0.501031 0.000000 0.500000 O\n0.018683 0.500000 -0.000000 O\n0.501031 0.500000 -0.000000 O\n",
"nsites": 15,
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"elements": [
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"Mg",
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],
"chemical_system": "Li-Mg-O-Rb",
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"density_atomic": 0.08682641226572123,
"volume": 172.7584914380016,
"volume_molar": 6.9358396861660045,
"formula_full": "Rb1 Li1 Mg6 O7",
"formula_reduced": "RbLiMg6O7",
"formula_anonymous": "ABC6D7",
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"updated_at": "2021-11-28T01:34:38.832000Z",
"spacegroup": 99
},
{
"id": "mp-780338",
"created_at": "2022-09-04T14:39:29.775511Z",
"structure_string": "Li8 Cr8 S16 O64\n1.0\n8.999921 0.000000 0.000000\n0.000000 9.159170 0.000000\n0.000000 0.078665 13.670132\nLi Cr S O\n8 8 16 64\ndirect\n0.040915 0.947689 0.377007 Li\n0.959085 0.947689 0.877007 Li\n0.534594 0.552902 0.370439 Li\n0.465406 0.552902 0.870439 Li\n0.800845 0.231824 0.127914 Li\n0.199155 0.231824 0.627914 Li\n0.477040 0.039662 0.627146 Li\n0.522960 0.039662 0.127146 Li\n0.146746 0.856908 0.123633 Cr\n0.853254 0.856908 0.623633 Cr\n0.645135 0.638482 0.124500 Cr\n0.354865 0.638482 0.624500 Cr\n0.144304 0.364705 0.374501 Cr\n0.855696 0.364705 0.874501 Cr\n0.646285 0.138697 0.375731 Cr\n0.353715 0.138697 0.875731 Cr\n0.185086 0.922680 0.725149 S\n0.814914 0.922680 0.225149 S\n0.564923 0.838448 0.488651 S\n0.435077 0.838448 0.988651 S\n0.064079 0.658838 0.490489 S\n0.935921 0.658838 0.990489 S\n0.314940 0.574721 0.221506 S\n0.685060 0.574721 0.721506 S\n0.816361 0.426364 0.277105 S\n0.183639 0.426364 0.777105 S\n0.563038 0.338939 0.011018 S\n0.436962 0.338939 0.511018 S\n0.065257 0.159663 0.009856 S\n0.934743 0.159663 0.509856 S\n0.685635 0.077678 0.776425 S\n0.314365 0.077678 0.276425 S\n0.549043 0.001546 0.474150 O\n0.450957 0.001546 0.974150 O\n0.254123 0.983565 0.351982 O\n0.745877 0.983565 0.851982 O\n0.782387 0.978003 0.326634 O\n0.217613 0.978003 0.826634 O\n0.018053 0.919402 0.722508 O\n0.981947 0.919402 0.222508 O\n0.525859 0.814136 0.080403 O\n0.474141 0.814136 0.580403 O\n0.278562 0.801158 0.012833 O\n0.721438 0.801158 0.512833 O\n0.246248 0.773443 0.718205 O\n0.753752 0.773443 0.218205 O\n0.515789 0.756935 0.405251 O\n0.484211 0.756935 0.905251 O\n0.019334 0.744320 0.406317 O\n0.980666 0.744320 0.906317 O\n0.257046 0.728301 0.218107 O\n0.742954 0.728301 0.718107 O\n0.222500 0.695173 0.515282 O\n0.777500 0.695173 0.015282 O\n0.025164 0.688354 0.080651 O\n0.974836 0.688354 0.580651 O\n0.485457 0.584569 0.224272 O\n0.514543 0.584569 0.724272 O\n0.714900 0.520906 0.825690 O\n0.285100 0.520906 0.325690 O\n0.749674 0.515126 0.351988 O\n0.250326 0.515126 0.851988 O\n0.049766 0.498705 0.472513 O\n0.950234 0.498705 0.972513 O\n0.546843 0.499796 0.025725 O\n0.453157 0.499796 0.525725 O\n0.740565 0.482066 0.646349 O\n0.259435 0.482066 0.146349 O\n0.778193 0.474897 0.173974 O\n0.221807 0.474897 0.673974 O\n0.981103 0.421167 0.279549 O\n0.018897 0.421167 0.779549 O\n0.525348 0.311563 0.420012 O\n0.474652 0.311563 0.920012 O\n0.722663 0.302077 0.988320 O\n0.277337 0.302077 0.488320 O\n0.758208 0.269694 0.278682 O\n0.241792 0.269694 0.778682 O\n0.521476 0.252939 0.095827 O\n0.478524 0.252939 0.595827 O\n0.012099 0.237583 0.094263 O\n0.987901 0.237583 0.594263 O\n0.742578 0.229532 0.781643 O\n0.257422 0.229532 0.281643 O\n0.778136 0.199508 0.486823 O\n0.221864 0.199508 0.986823 O\n0.025268 0.187060 0.418318 O\n0.974732 0.187060 0.918318 O\n0.516090 0.081697 0.777283 O\n0.483910 0.081697 0.277283 O\n0.715699 0.021597 0.674090 O\n0.284301 0.021597 0.174090 O\n0.247706 0.019968 0.649791 O\n0.752294 0.019968 0.149791 O\n0.051952 0.996118 0.022570 O\n0.948048 0.996118 0.522570 O\n",
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"elements": [
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"S",
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],
"chemical_system": "Cr-Li-O-S",
"density": 2.959736594805904,
"density_atomic": 0.08519295995904036,
"volume": 1126.8536748359902,
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"formula_full": "Li8 Cr8 S16 O64",
"formula_reduced": "LiCr(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -674.89660273,
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"spacegroup": 7
},
{
"id": "mp-1215839",
"created_at": "2022-09-04T14:39:29.774616Z",
"structure_string": "Zn2 H14 C6 N2 O12\n1.0\n-3.676613 -6.368080 0.000000\n-3.791830 6.434601 0.060985\n0.066914 -0.038633 -8.259781\nZn H C N O\n2 14 6 2 12\ndirect\n0.335234 0.667422 0.250552 Zn\n0.667812 0.332578 0.749448 Zn\n0.999524 0.415675 0.496552 H\n0.415221 0.000000 0.500000 H\n0.583850 0.584325 0.503448 H\n0.998735 0.584694 0.999043 H\n0.582043 0.000000 0.000000 H\n0.414042 0.415306 0.000957 H\n0.894541 0.929035 0.346777 H\n0.082738 0.152825 0.272051 H\n0.965506 0.070965 0.653223 H\n0.929914 0.847175 0.727949 H\n0.927673 0.037745 0.846247 H\n0.154915 0.067991 0.773544 H\n0.889927 0.962255 0.153753 H\n0.086924 0.932009 0.226456 H\n0.002289 0.564965 0.501662 C\n0.565723 0.000000 0.500000 C\n0.437324 0.435035 0.498338 C\n0.000802 0.437750 0.999791 C\n0.431643 0.000000 0.000000 C\n0.563052 0.562250 0.000209 C\n0.991834 0.995797 0.249921 N\n0.996037 0.004203 0.750079 N\n0.114845 0.699944 0.400244 O\n0.588928 0.882428 0.399611 O\n0.302425 0.410490 0.390864 O\n0.414901 0.300056 0.599756 O\n0.706499 0.117572 0.600389 O\n0.891935 0.589510 0.609136 O\n0.885454 0.298058 0.897552 O\n0.406070 0.107892 0.894410 O\n0.699857 0.582749 0.897691 O\n0.587395 0.701942 0.102448 O\n0.298178 0.892108 0.105590 O\n0.117108 0.417251 0.102309 O\n",
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"formula_full": "Zn2 H14 C6 N2 O12",
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},
{
"id": "mp-1219400",
"created_at": "2022-09-04T14:39:29.770293Z",
"structure_string": "Sm4 Fe31 Co3\n1.0\n4.256620 2.463824 4.168237\n-4.239188 2.438926 4.165136\n-0.025678 -9.806933 8.334176\nSm Fe Co\n4 31 3\ndirect\n0.658150 0.656544 0.329248 Sm\n0.659662 0.657889 0.828899 Sm\n0.340699 0.341378 0.170986 Sm\n0.341249 0.342113 0.670492 Sm\n0.291352 0.708446 0.000549 Fe\n0.294639 0.705778 0.500192 Fe\n0.709370 0.999682 0.145331 Fe\n0.708598 0.999856 0.645078 Fe\n0.999238 0.293060 0.353626 Fe\n0.999878 0.294723 0.853054 Fe\n0.289702 0.000415 0.354610 Fe\n0.291605 0.001164 0.854060 Fe\n0.000170 0.706459 0.147377 Fe\n0.000137 0.705864 0.647089 Fe\n0.707239 0.293323 0.499598 Fe\n0.708924 0.290495 0.999602 Fe\n0.998381 0.000214 0.250336 Fe\n0.999162 0.000915 0.750085 Fe\n0.999450 0.499892 0.000410 Fe\n0.000286 0.499565 0.500186 Fe\n0.500549 0.000194 0.499270 Fe\n0.500869 0.999743 0.999636 Fe\n0.904151 0.903247 0.452085 Fe\n0.904198 0.903606 0.951863 Fe\n0.096821 0.096056 0.048061 Fe\n0.096601 0.095563 0.548274 Fe\n0.341946 0.343087 0.922513 Fe\n0.342453 0.845535 0.171403 Fe\n0.341785 0.845578 0.671287 Fe\n0.158527 0.657446 0.329296 Fe\n0.156489 0.658444 0.829229 Fe\n0.657586 0.656249 0.079149 Fe\n0.658611 0.657375 0.579046 Fe\n0.656446 0.160229 0.328330 Fe\n0.657527 0.158339 0.827903 Fe\n0.844041 0.340773 0.170055 Co\n0.844306 0.340122 0.669653 Co\n0.339203 0.340640 0.422141 Co\n",
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"formula_full": "Sm4 Fe31 Co3",
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},
{
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"created_at": "2022-09-04T14:39:29.762939Z",
"structure_string": "Ba6 Sb2 N2\n1.0\n3.833620 -6.640025 0.000000\n3.833620 6.640025 0.000000\n0.000000 0.000000 6.755284\nBa Sb N\n6 2 2\ndirect\n0.680948 0.840474 0.250000 Ba\n0.840474 0.159526 0.750000 Ba\n0.159526 0.319052 0.250000 Ba\n0.840474 0.680948 0.750000 Ba\n0.319052 0.159526 0.750000 Ba\n0.159526 0.840474 0.250000 Ba\n0.666667 0.333333 0.250000 Sb\n0.333333 0.666667 0.750000 Sb\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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"formula_full": "Ba6 Sb2 N2",
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"spacegroup": 194
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{
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"structure_string": "Ti10 Co2 Sb4\n1.0\n0.000000 0.000000 5.044710\n-5.252308 5.252308 2.522355\n-5.252308 -5.252308 2.522355\nTi Co Sb\n10 2 4\ndirect\n0.250000 0.500000 0.500000 Ti\n0.750000 0.500000 0.500000 Ti\n0.070407 0.130041 0.729145 Ti\n0.929593 0.869959 0.270855 Ti\n0.799552 0.270855 0.130041 Ti\n0.429593 0.270855 0.869959 Ti\n0.200448 0.729145 0.869959 Ti\n0.570407 0.729145 0.130041 Ti\n0.700448 0.869959 0.729145 Ti\n0.299552 0.130041 0.270855 Ti\n0.250000 0.000000 0.000000 Co\n0.750000 0.000000 0.000000 Co\n0.164598 0.500000 0.170804 Sb\n0.835402 0.500000 0.829196 Sb\n0.335402 0.829196 0.500000 Sb\n0.664598 0.170804 0.500000 Sb\n",
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"elements": [
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],
"chemical_system": "Co-Sb-Ti",
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"formula_full": "Ti10 Co2 Sb4",
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{
"id": "mp-559878",
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"structure_string": "K8 Na8 Ir4 O16\n1.0\n11.297388 0.000000 0.000000\n0.000000 6.087616 0.000000\n0.000000 3.686045 8.707237\nK Na Ir O\n8 8 4 16\ndirect\n0.362571 0.334270 0.502516 K\n0.634373 0.342319 0.278873 K\n0.365627 0.657681 0.721127 K\n0.134373 0.657681 0.221127 K\n0.865627 0.342319 0.778873 K\n0.637429 0.665730 0.497484 K\n0.137429 0.334270 0.002516 K\n0.862571 0.665730 0.997484 K\n0.112827 0.068126 0.405107 Na\n0.608435 0.434455 0.905777 Na\n0.391565 0.565545 0.094223 Na\n0.612827 0.931874 0.094893 Na\n0.891565 0.434455 0.405777 Na\n0.387173 0.068126 0.905107 Na\n0.108435 0.565545 0.594223 Na\n0.887173 0.931874 0.594893 Na\n0.370153 0.986002 0.270881 Ir\n0.629847 0.013998 0.729119 Ir\n0.129847 0.986002 0.770881 Ir\n0.870153 0.013998 0.229119 Ir\n0.534799 0.281907 0.724222 O\n0.034799 0.718093 0.775778 O\n0.730350 0.221424 0.566444 O\n0.769650 0.221424 0.066444 O\n0.465124 0.201219 0.101010 O\n0.965124 0.798781 0.398990 O\n0.465201 0.718093 0.275778 O\n0.034876 0.201219 0.601010 O\n0.775455 0.743108 0.238647 O\n0.224545 0.256892 0.761353 O\n0.275455 0.256892 0.261353 O\n0.534876 0.798781 0.898990 O\n0.724545 0.743108 0.738647 O\n0.269650 0.778576 0.433556 O\n0.230350 0.778576 0.933556 O\n0.965201 0.281907 0.224222 O\n",
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],
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"volume": 598.832910134506,
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"formula_full": "K8 Na8 Ir4 O16",
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"updated_at": "2021-11-28T01:34:29.344000Z",
"spacegroup": 14
},
{
"id": "mp-28574",
"created_at": "2022-09-04T14:39:29.759434Z",
"structure_string": "K8 Pb8 O16\n1.0\n7.122024 -0.011936 -0.106288\n-3.544186 6.436913 -2.027263\n-0.018902 -0.017902 13.083997\nO K Pb\n16 8 8\ndirect\n0.855146 0.942883 0.342991 O\n0.144854 0.057117 0.657009 O\n0.110849 0.940381 0.138121 O\n0.889151 0.059619 0.861879 O\n0.166719 0.574257 0.143007 O\n0.833281 0.425743 0.856993 O\n0.391727 0.560212 0.361081 O\n0.608273 0.439788 0.638919 O\n0.924323 0.561301 0.354573 O\n0.075677 0.438699 0.645427 O\n0.577700 0.939487 0.144699 O\n0.646742 0.557025 0.155809 O\n0.335056 0.926039 0.356266 O\n0.664944 0.073961 0.643734 O\n0.353258 0.442975 0.844191 O\n0.422300 0.060513 0.855301 O\n0.484405 0.739229 0.734866 K\n0.263943 0.264183 0.008064 K\n0.011886 0.759731 0.765029 K\n0.988114 0.240269 0.234971 K\n0.233541 0.233611 0.491676 K\n0.766459 0.766389 0.508324 K\n0.515595 0.260771 0.265134 K\n0.736057 0.735817 0.991936 K\n0.238402 0.725714 0.465705 Pb\n0.761598 0.274286 0.534295 Pb\n0.736495 0.225785 0.966793 Pb\n0.263505 0.774215 0.033207 Pb\n0.515374 0.753257 0.253319 Pb\n0.484627 0.246743 0.746681 Pb\n0.013021 0.253162 0.754425 Pb\n0.986979 0.746838 0.245575 Pb\n",
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],
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"volume": 598.9886772984639,
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"formula_full": "K8 Pb8 O16",
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{
"id": "mp-865830",
"created_at": "2022-09-04T14:39:29.753642Z",
"structure_string": "Lu2 Cu1 Os1\n1.0\n0.000000 3.356910 3.356910\n3.356910 0.000000 3.356910\n3.356910 3.356910 0.000000\nLu Cu Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Os\n",
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"density": 13.25038136431887,
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"updated_at": "2021-11-28T01:34:39.592000Z",
"spacegroup": 225
}
]
}