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{
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{
"id": "mp-1227231",
"created_at": "2022-09-04T14:46:15.622640Z",
"structure_string": "Ca1 Be1 Ge1\n1.0\n1.983542 -3.435595 0.000000\n1.983542 3.435595 0.000000\n0.000000 0.000000 4.327345\nCa Be Ge\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Ca\n0.000000 0.000000 0.500000 Be\n0.666667 0.333333 0.500000 Ge\n",
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"volume": 58.97865704961293,
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"formula_full": "Ca1 Be1 Ge1",
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{
"id": "mp-1217104",
"created_at": "2022-09-04T14:46:15.628108Z",
"structure_string": "Ti8 Mn4 Zn4 O24\n1.0\n-0.000756 -2.977765 4.754263\n10.314805 0.000649 -0.001235\n-0.000194 5.955798 4.754430\nTi Mn Zn O\n8 4 4 24\ndirect\n0.707450 0.999984 0.853707 Ti\n0.207442 0.249980 0.353718 Ti\n0.707457 0.499979 0.853710 Ti\n0.207432 0.749976 0.353724 Ti\n0.292745 0.499995 0.146341 Ti\n0.792757 0.750001 0.646338 Ti\n0.292742 0.999995 0.146335 Ti\n0.792759 0.250004 0.646337 Ti\n0.781546 0.749961 0.140734 Mn\n0.281565 0.000009 0.640735 Mn\n0.781640 0.249955 0.140774 Mn\n0.281675 0.500007 0.640785 Mn\n0.223559 0.249984 0.861751 Zn\n0.723553 0.499977 0.361753 Zn\n0.223562 0.749983 0.861749 Zn\n0.723553 0.999979 0.361751 Zn\n0.349784 0.069181 0.914680 O\n0.849834 0.319171 0.414655 O\n0.349787 0.569172 0.914677 O\n0.849839 0.819172 0.414660 O\n0.158626 0.335252 0.105669 O\n0.658619 0.585244 0.605678 O\n0.158635 0.835252 0.105666 O\n0.658632 0.085250 0.605675 O\n0.520396 0.345537 0.744107 O\n0.020391 0.595530 0.244117 O\n0.520397 0.845532 0.744110 O\n0.020390 0.095540 0.244115 O\n0.647594 0.436384 0.085315 O\n0.147561 0.686415 0.585343 O\n0.647562 0.936416 0.085336 O\n0.147551 0.186433 0.585344 O\n0.845653 0.162589 0.887459 O\n0.345655 0.412571 0.387441 O\n0.845664 0.662579 0.887443 O\n0.345664 0.912568 0.387425 O\n0.472601 0.151121 0.260219 O\n0.972583 0.401111 0.760197 O\n0.472588 0.651107 0.260227 O\n0.972568 0.901104 0.760204 O\n",
"nsites": 40,
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"elements": [
"Ti",
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Ti-Zn",
"density": 4.731484964454913,
"density_atomic": 0.09130319709461185,
"volume": 438.10075958841264,
"volume_molar": 6.595761103260853,
"formula_full": "Ti8 Mn4 Zn4 O24",
"formula_reduced": "Ti2MnZnO6",
"formula_anonymous": "ABC2D6",
"energy": -338.46231342000004,
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"updated_at": "2021-11-28T01:37:27.592000Z",
"spacegroup": 146
},
{
"id": "mp-1215628",
"created_at": "2022-09-04T14:46:15.631824Z",
"structure_string": "Zn1 In1 Ge1 As3\n1.0\n-2.946943 -2.946943 0.000000\n0.005084 -0.005084 -5.892806\n2.945956 -5.892899 -2.954031\nZn In Ge As\n1 1 1 3\ndirect\n0.000767 0.989867 0.998465 Zn\n0.334953 0.337251 0.330093 In\n0.664062 0.674420 0.671878 Ge\n0.508789 0.773404 0.982422 As\n0.834049 0.057207 0.331901 As\n0.157380 0.417852 0.685241 As\n",
"nsites": 6,
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"elements": [
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"In",
"Ge",
"As"
],
"chemical_system": "As-Ge-In-Zn",
"density": 5.1701478422193805,
"density_atomic": 0.03911216723838123,
"volume": 153.4049484762923,
"volume_molar": 15.397103216746329,
"formula_full": "Zn1 In1 Ge1 As3",
"formula_reduced": "ZnInGeAs3",
"formula_anonymous": "ABCD3",
"energy": -23.58087065,
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"spacegroup": 8
},
{
"id": "mp-1197253",
"created_at": "2022-09-04T14:46:15.636687Z",
"structure_string": "Hg6 S4 O22\n1.0\n4.443384 3.911292 0.000000\n-4.443384 3.911292 0.000000\n0.000000 3.761098 13.993377\nHg S O\n6 4 22\ndirect\n0.000000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.426481 0.814772 0.348842 Hg\n0.185228 0.573519 0.151158 Hg\n0.573519 0.185228 0.651158 Hg\n0.814772 0.426481 0.848842 Hg\n0.801841 0.486823 0.396558 S\n0.513177 0.198159 0.103442 S\n0.198159 0.513177 0.603442 S\n0.486823 0.801841 0.896558 S\n0.432152 0.356107 0.172121 O\n0.643893 0.567848 0.327879 O\n0.567848 0.643893 0.827879 O\n0.356107 0.432152 0.672121 O\n0.477874 0.959834 0.160155 O\n0.040166 0.522126 0.339845 O\n0.522126 0.040166 0.839845 O\n0.959834 0.477874 0.660155 O\n0.716091 0.231443 0.432880 O\n0.768557 0.283909 0.067120 O\n0.283909 0.768557 0.567120 O\n0.231443 0.716091 0.932880 O\n0.779098 0.611969 0.476145 O\n0.388031 0.220902 0.023855 O\n0.220902 0.388031 0.523855 O\n0.611969 0.779098 0.976145 O\n0.194714 0.043528 0.359878 O\n0.956472 0.805286 0.140122 O\n0.805286 0.956472 0.640122 O\n0.043528 0.194714 0.859878 O\n0.976243 0.023757 0.250000 O\n0.023757 0.976243 0.750000 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"S",
"O"
],
"chemical_system": "Hg-O-S",
"density": 5.748434418603696,
"density_atomic": 0.06579052641186815,
"volume": 486.3922170142025,
"volume_molar": 9.153507485712485,
"formula_full": "Hg6 S4 O22",
"formula_reduced": "Hg3S2O11",
"formula_anonymous": "A2B3C11",
"energy": -158.74696194,
"energy_per_atom": -4.960842560625,
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"updated_at": "2021-11-28T01:37:22.667000Z",
"spacegroup": 15
},
{
"id": "mp-697817",
"created_at": "2022-09-04T14:46:15.906289Z",
"structure_string": "Na4 Sr12 Zn2 Fe12 F68\n1.0\n9.953250 0.000000 0.000000\n3.607737 9.289493 0.000000\n2.583640 1.726975 14.912672\nNa Sr Zn Fe F\n4 12 2 12 68\ndirect\n0.436161 0.863769 0.852254 Na\n0.490275 0.517769 0.998683 Na\n0.506245 0.490339 0.499298 Na\n0.262558 0.233246 0.470431 Na\n0.003469 0.995278 0.994981 Sr\n0.751050 0.734950 0.551114 Sr\n0.458497 0.846455 0.348957 Sr\n0.734172 0.747016 0.051091 Sr\n0.840365 0.457803 0.848121 Sr\n0.852390 0.452385 0.347567 Sr\n0.159199 0.538023 0.647514 Sr\n0.153299 0.544809 0.152472 Sr\n0.265498 0.251020 0.946784 Sr\n0.543101 0.148024 0.656790 Sr\n0.003581 0.000355 0.500700 Sr\n0.538116 0.160572 0.152581 Sr\n0.515196 0.484762 0.749785 Zn\n0.488606 0.512565 0.250334 Zn\n0.834418 0.829140 0.770614 Fe\n0.834029 0.848158 0.268397 Fe\n0.366175 0.845913 0.604373 Fe\n0.347884 0.865741 0.093070 Fe\n0.149439 0.637497 0.896942 Fe\n0.137955 0.654779 0.403410 Fe\n0.868646 0.344021 0.592485 Fe\n0.849784 0.361475 0.102297 Fe\n0.655400 0.132874 0.904853 Fe\n0.631089 0.151911 0.399064 Fe\n0.168145 0.159815 0.731493 Fe\n0.157760 0.165255 0.231136 Fe\n0.877217 0.919531 0.652539 F\n0.751619 0.993478 0.480008 F\n0.993692 0.743810 0.986044 F\n0.633724 0.905600 0.749260 F\n0.253774 0.003027 0.993019 F\n0.922726 0.897924 0.152106 F\n0.515630 0.936714 0.594417 F\n0.264707 0.956922 0.707206 F\n0.778837 0.722946 0.883520 F\n0.474039 0.974376 0.090222 F\n0.656594 0.881958 0.213328 F\n0.869876 0.654948 0.713088 F\n0.193168 0.991595 0.173686 F\n0.733620 0.768400 0.377884 F\n0.234251 0.781095 0.893376 F\n0.491513 0.736782 0.507334 F\n0.906441 0.650043 0.235832 F\n0.486626 0.690614 0.685996 F\n0.221348 0.757611 0.612279 F\n0.236428 0.788651 0.409285 F\n0.969664 0.478367 0.587475 F\n0.443946 0.737124 0.196918 F\n0.496064 0.748046 0.008612 F\n0.575152 0.540726 0.851648 F\n0.043300 0.738539 0.792041 F\n0.943702 0.506170 0.095251 F\n0.999937 0.817493 0.331293 F\n0.222991 0.758520 0.089022 F\n0.743381 0.494798 0.509650 F\n0.560944 0.570246 0.350633 F\n0.008438 0.738299 0.512432 F\n0.744604 0.428743 0.699527 F\n0.258347 0.509930 0.993322 F\n0.300644 0.515536 0.810571 F\n0.703899 0.480050 0.192736 F\n0.737453 0.492640 0.009723 F\n0.260492 0.583471 0.292134 F\n0.997360 0.263081 0.487044 F\n0.440710 0.427435 0.650462 F\n0.261419 0.509695 0.484928 F\n0.786325 0.232374 0.910959 F\n0.003840 0.185698 0.666294 F\n0.060877 0.487069 0.905615 F\n0.953647 0.251204 0.204947 F\n0.430322 0.442383 0.147881 F\n0.506649 0.260077 0.986999 F\n0.577428 0.255133 0.795269 F\n0.019754 0.541372 0.404260 F\n0.760494 0.218806 0.590462 F\n0.769383 0.247978 0.393833 F\n0.521447 0.302011 0.306515 F\n0.078009 0.361982 0.757559 F\n0.510343 0.255523 0.496814 F\n0.751137 0.227780 0.108132 F\n0.270089 0.239843 0.625086 F\n0.814275 0.994571 0.832742 F\n0.116626 0.350398 0.275956 F\n0.334740 0.143416 0.790359 F\n0.521333 0.035298 0.909688 F\n0.240700 0.260777 0.119361 F\n0.741223 0.051262 0.292605 F\n0.491719 0.055334 0.405072 F\n0.079297 0.109077 0.846756 F\n0.737648 0.001277 0.012470 F\n0.356339 0.084845 0.259984 F\n0.002690 0.251399 0.015659 F\n0.255389 0.997089 0.518779 F\n0.097500 0.085373 0.346502 F\n",
"nsites": 98,
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"elements": [
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"volume_molar": 8.473000203635173,
"formula_full": "Na4 Sr12 Zn2 Fe12 F68",
"formula_reduced": "Na2Sr6ZnFe6F34",
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"energy": -579.99139883,
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"updated_at": "2021-11-28T01:37:29.124000Z",
"spacegroup": 1
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{
"id": "mp-1287593",
"created_at": "2022-09-04T14:46:15.642184Z",
"structure_string": "Sr6 Nb2 Co2 O14\n1.0\n4.000696 -0.000469 0.003888\n2.010377 -1.982442 10.685426\n0.000890 -7.935284 -0.001217\nSr Nb Co O\n6 2 2 14\ndirect\n0.306322 0.383186 0.152677 Sr\n0.310186 0.381088 0.656384 Sr\n0.684000 0.636588 0.833494 Sr\n0.683767 0.636718 0.348223 Sr\n0.523942 0.960102 0.756181 Sr\n0.523475 0.960277 0.263819 Sr\n0.904540 0.193438 0.951953 Nb\n0.902602 0.196780 0.450653 Nb\n0.117834 0.783984 0.053758 Co\n0.108971 0.786485 0.553357 Co\n0.990072 0.014234 0.996365 O\n0.991732 0.017552 0.495598 O\n0.175675 0.608375 0.097449 O\n0.199818 0.600668 0.600227 O\n0.801027 0.392199 0.904313 O\n0.801139 0.393622 0.399102 O\n0.588157 0.810459 0.047400 O\n0.599399 0.806949 0.548283 O\n0.100692 0.805789 0.791375 O\n0.100659 0.805581 0.305801 O\n0.396766 0.205116 0.949245 O\n0.396171 0.207548 0.447614 O\n0.896866 0.206120 0.198220 O\n0.896188 0.207138 0.698510 O\n",
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],
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"formula_full": "Sr6 Nb2 Co2 O14",
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{
"id": "mp-31076",
"created_at": "2022-09-04T14:46:15.644557Z",
"structure_string": "Tl4 Te2 Br12\n1.0\n7.625993 0.000000 0.000000\n0.000000 7.625993 0.000000\n0.000000 0.000000 11.194734\nTl Te Br\n4 2 12\ndirect\n0.500000 0.000000 0.750000 Tl\n0.000000 0.500000 0.750000 Tl\n0.500000 0.000000 0.250000 Tl\n0.000000 0.500000 0.250000 Tl\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.199006 0.304630 0.500000 Br\n0.800994 0.695370 0.500000 Br\n0.804630 0.699006 0.000000 Br\n0.304630 0.800994 0.500000 Br\n0.695370 0.199006 0.500000 Br\n0.300994 0.804630 0.000000 Br\n0.000000 0.000000 0.244781 Br\n0.500000 0.500000 0.255219 Br\n0.000000 0.000000 0.755219 Br\n0.500000 0.500000 0.744781 Br\n0.195370 0.300994 0.000000 Br\n0.699006 0.195370 0.000000 Br\n",
"nsites": 18,
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"elements": [
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"density": 5.181752903858784,
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"volume": 651.0383671629519,
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"formula_full": "Tl4 Te2 Br12",
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{
"id": "mp-867887",
"created_at": "2022-09-04T14:46:15.648473Z",
"structure_string": "Sm2 Cu1 Ir1\n1.0\n0.000000 3.518797 3.518797\n3.518797 0.000000 3.518797\n3.518797 3.518797 0.000000\nSm Cu Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sm\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Ir\n",
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"formula_full": "Sm2 Cu1 Ir1",
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{
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"created_at": "2022-09-04T14:46:15.658004Z",
"structure_string": "Sc2 Mn1 Si1\n1.0\n0.000000 3.196771 3.196771\n3.196771 0.000000 3.196771\n3.196771 3.196771 0.000000\nSc Mn Si\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sc\n0.250000 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Si\n",
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"formula_full": "Sc2 Mn1 Si1",
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{
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"formula_full": "Li1 Ce2 Ga1",
"formula_reduced": "LiCe2Ga",
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{
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{
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"structure_string": "Na1 Y1 Mg14\n1.0\n6.567934 0.000000 0.000000\n-3.283967 5.687997 -0.000000\n0.000000 0.000000 10.364158\nNa Y Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Na\n0.166667 0.333333 0.125000 Y\n0.174459 0.837229 0.125000 Mg\n0.169230 0.834615 0.625000 Mg\n0.662771 0.325541 0.125000 Mg\n0.665385 0.330770 0.625000 Mg\n0.662771 0.837229 0.125000 Mg\n0.665385 0.834615 0.625000 Mg\n0.335012 0.164988 0.375703 Mg\n0.335012 0.164988 0.874297 Mg\n0.335012 0.670025 0.375703 Mg\n0.335012 0.670025 0.874297 Mg\n0.829975 0.164988 0.375703 Mg\n0.829975 0.164988 0.874297 Mg\n0.833333 0.666667 0.373601 Mg\n0.833333 0.666667 0.876399 Mg\n",
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"elements": [
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"density": 1.939208343647361,
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"volume": 387.1882450627284,
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]
}