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{
"id": "mp-1245213",
"created_at": "2022-09-04T14:43:23.173315Z",
"structure_string": "Zn50 S50\n1.0\n13.355616 0.384137 0.836346\n0.328483 14.088752 0.199336\n0.812758 0.181746 12.590336\nZn S\n50 50\ndirect\n0.472200 0.504319 0.866015 Zn\n0.385436 0.140676 0.776850 Zn\n0.674467 0.330444 0.850539 Zn\n0.471457 0.092265 0.595979 Zn\n0.948479 0.889962 0.301012 Zn\n0.860305 0.608296 0.544602 Zn\n0.957665 0.159773 0.879217 Zn\n0.656738 0.709462 0.949528 Zn\n0.988060 0.352398 0.070921 Zn\n0.102542 0.169858 0.719001 Zn\n0.520484 0.326594 0.325946 Zn\n0.791098 0.545935 0.826884 Zn\n0.477666 0.070126 0.972187 Zn\n0.043816 0.109774 0.218653 Zn\n0.140936 0.652767 0.404299 Zn\n0.569741 0.311335 0.123426 Zn\n0.366993 0.255703 0.596722 Zn\n0.788213 0.134449 0.253687 Zn\n0.586026 0.082103 0.126088 Zn\n0.080891 0.901770 0.620189 Zn\n0.366997 0.806146 0.386842 Zn\n0.623065 0.877572 0.288040 Zn\n0.942708 0.059019 0.528303 Zn\n0.540952 0.923629 0.543550 Zn\n0.264991 0.367096 0.297943 Zn\n0.146394 0.116105 0.916607 Zn\n0.113499 0.825844 0.887650 Zn\n0.664288 0.467170 0.675220 Zn\n0.557265 0.260134 0.581217 Zn\n0.614209 0.951826 0.910227 Zn\n0.259520 0.691941 0.184176 Zn\n0.306007 0.641350 0.623721 Zn\n0.488195 0.985643 0.764928 Zn\n0.869025 0.525318 0.134002 Zn\n0.446490 0.194319 0.202561 Zn\n0.633707 0.763984 0.721238 Zn\n0.695639 0.437080 0.383527 Zn\n0.039490 0.576216 0.719505 Zn\n0.192111 0.415160 0.532945 Zn\n0.619749 0.543559 0.100472 Zn\n0.406487 0.544538 0.367471 Zn\n0.002347 0.258049 0.455296 Zn\n0.233565 0.432543 0.795760 Zn\n0.812882 0.796756 0.369221 Zn\n0.252542 0.225431 0.113064 Zn\n0.611328 0.688930 0.459017 Zn\n0.982387 0.491219 0.320984 Zn\n0.156125 0.553088 0.988190 Zn\n0.304766 0.802937 0.972214 Zn\n0.297529 0.888406 0.722444 Zn\n0.612909 0.609015 0.805272 S\n0.922141 0.146330 0.355452 S\n0.472276 0.928684 0.373976 S\n0.957225 0.871378 0.972298 S\n0.332044 0.365615 0.108837 S\n0.287540 0.191389 0.285159 S\n0.565088 0.489621 0.276322 S\n0.163716 0.709432 0.031471 S\n0.625813 0.174955 0.863384 S\n0.163050 0.575270 0.570848 S\n0.466278 0.832648 0.707153 S\n0.731693 0.080809 0.924631 S\n0.371136 0.380388 0.446385 S\n0.241525 0.936799 0.898870 S\n0.342005 0.554590 0.767220 S\n0.684160 0.811188 0.542596 S\n0.077477 0.954036 0.171876 S\n0.844235 0.417960 0.272262 S\n0.321303 0.151088 0.955251 S\n0.965833 0.641245 0.391437 S\n0.858017 0.284743 0.992381 S\n0.720349 0.831717 0.847952 S\n0.853230 0.060241 0.811319 S\n0.042755 0.490552 0.130140 S\n0.578620 0.423105 0.988588 S\n0.161952 0.052590 0.591443 S\n0.653325 0.275125 0.420375 S\n0.095502 0.379317 0.396252 S\n0.804668 0.399940 0.749589 S\n0.703584 0.548895 0.516131 S\n0.749844 0.247291 0.120772 S\n0.778814 0.589892 0.011329 S\n0.691130 0.726345 0.285868 S\n0.430131 0.671251 0.478051 S\n0.213353 0.794557 0.329129 S\n0.088400 0.212075 0.081015 S\n0.539906 0.706448 0.102728 S\n0.208650 0.308562 0.678080 S\n0.957696 0.194994 0.617784 S\n0.993866 0.992002 0.037639 S\n0.257642 0.551045 0.289614 S\n0.168659 0.784429 0.704918 S\n0.311609 -0.000007 0.581273 S\n0.713607 0.002767 0.202429 S\n0.887688 0.649815 0.710414 S\n0.538947 0.360701 0.724396 S\n0.070542 0.481681 0.861406 S\n0.944724 0.903682 0.537748 S\n0.310712 0.453454 0.976563 S\n0.401343 0.688261 0.045462 S\n",
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"elements": [
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],
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"density": 3.432845698471601,
"density_atomic": 0.042417629338491636,
"volume": 2357.510345568878,
"volume_molar": 14.197259144172028,
"formula_full": "Zn50 S50",
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"energy": -334.8097738,
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"updated_at": "2021-11-28T01:36:16.505000Z",
"spacegroup": 1
},
{
"id": "mp-1036083",
"created_at": "2022-09-04T14:43:41.093970Z",
"structure_string": "Mg14 Mn1 B1 O16\n1.0\n8.533673 0.000000 0.000000\n0.000000 8.533673 0.000000\n0.000000 0.000000 4.249207\nMg Mn B O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.251976 0.000000 0.500000 Mg\n0.748024 0.000000 0.500000 Mg\n0.252952 0.500000 0.500000 Mg\n0.747048 0.500000 0.500000 Mg\n0.000000 0.251976 0.500000 Mg\n0.500000 0.252952 0.500000 Mg\n0.000000 0.748024 0.500000 Mg\n0.500000 0.747048 0.500000 Mg\n0.252518 0.252518 0.000000 Mg\n0.747482 0.252518 0.000000 Mg\n0.252518 0.747482 0.000000 Mg\n0.747482 0.747482 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 B\n0.000000 0.257252 0.000000 O\n0.500000 0.253227 0.000000 O\n0.000000 0.742748 0.000000 O\n0.500000 0.746773 0.000000 O\n0.249830 0.249830 0.500000 O\n0.750170 0.249830 0.500000 O\n0.249830 0.750170 0.500000 O\n0.750170 0.750170 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.257252 0.000000 0.000000 O\n0.742748 0.000000 0.000000 O\n0.253227 0.500000 0.000000 O\n0.746773 0.500000 0.000000 O\n",
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"density": 3.5524943872989656,
"density_atomic": 0.103411799542854,
"volume": 309.44244410657564,
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"formula_full": "Mg14 Mn1 B1 O16",
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"formula_anonymous": "ABC14D16",
"energy": -205.37401588,
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"updated_at": "2021-11-28T01:36:12.055000Z",
"spacegroup": 123
},
{
"id": "mp-1210451",
"created_at": "2022-09-04T14:43:38.074210Z",
"structure_string": "Ni1 S2 O12\n1.0\n7.257964 0.316470 -1.587649\n-0.253272 6.718598 -1.459935\n-1.032395 0.245570 8.497260\nNi S O\n1 2 12\ndirect\n0.500000 0.000000 0.500000 Ni\n0.892832 0.794889 0.071387 S\n0.107168 0.205111 0.928613 S\n0.124330 0.310391 0.095563 O\n0.875670 0.689609 0.904437 O\n0.119611 0.096378 0.430738 O\n0.880389 0.903622 0.569262 O\n0.401322 0.258845 0.506960 O\n0.598678 0.741155 0.493040 O\n0.243496 0.245555 0.850820 O\n0.756504 0.754445 0.149180 O\n0.202943 0.262330 0.463506 O\n0.797057 0.737670 0.536494 O\n0.453346 0.984452 0.289051 O\n0.546654 0.015548 0.710949 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Ni-O-S",
"density": 1.2837986585944294,
"density_atomic": 0.036836809377471275,
"volume": 407.2013904975638,
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"formula_full": "Ni1 S2 O12",
"formula_reduced": "Ni(SO6)2",
"formula_anonymous": "AB2C12",
"energy": -75.19553022,
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"updated_at": "2021-11-28T01:36:19.130000Z",
"spacegroup": 2
},
{
"id": "mp-1095771",
"created_at": "2022-09-04T14:43:23.211037Z",
"structure_string": "Ti2 Co1 Os1\n1.0\n-4.403748 5.296734 7.470039\n4.403748 -5.296734 7.470039\n4.403748 5.296734 -7.470039\nTi Co Os\n2 1 1\ndirect\n0.000000 0.248222 0.248222 Ti\n0.000000 0.751778 0.751778 Ti\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Os\n",
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],
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"formula_full": "Ti2 Co1 Os1",
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"spacegroup": 71
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{
"id": "mp-1228733",
"created_at": "2022-09-04T14:43:21.494258Z",
"structure_string": "Ba6 Mn4 Si12 Cl3 O34\n1.0\n6.996212 0.000000 0.000000\n0.000000 9.791611 0.000000\n0.000000 0.032396 13.369790\nBa Mn Si Cl O\n6 4 12 3 34\ndirect\n0.500000 0.505906 0.755490 Ba\n0.500000 0.475270 0.239299 Ba\n0.000000 0.646305 0.473622 Ba\n0.000000 0.351813 0.974131 Ba\n0.500000 0.984877 0.426948 Ba\n0.500000 0.036519 0.920578 Ba\n0.000000 0.372110 0.292655 Mn\n0.000000 0.629293 0.790759 Mn\n0.000000 0.018167 0.514872 Mn\n0.000000 0.981494 0.013251 Mn\n0.268271 0.841121 0.672251 Si\n0.731729 0.841121 0.672251 Si\n0.731718 0.156898 0.171376 Si\n0.268282 0.156898 0.171376 Si\n0.732959 0.302496 0.486987 Si\n0.267041 0.302496 0.486987 Si\n0.267303 0.699473 0.985739 Si\n0.732697 0.699473 0.985739 Si\n0.000000 0.328830 0.664036 Si\n0.000000 0.671638 0.163763 Si\n0.000000 0.047885 0.772745 Si\n0.000000 0.951401 0.273651 Si\n0.500000 0.676478 0.415450 Cl\n0.500000 0.203380 0.733824 Cl\n0.500000 0.355780 0.977820 Cl\n0.813096 0.370596 0.592932 O\n0.186904 0.370596 0.592932 O\n0.190180 0.633557 0.094284 O\n0.809820 0.633557 0.094284 O\n0.187849 0.947521 0.757973 O\n0.812151 0.947521 0.757973 O\n0.808476 0.047444 0.257171 O\n0.191524 0.047444 0.257171 O\n0.198994 0.683894 0.692792 O\n0.801006 0.683894 0.692792 O\n0.800105 0.313256 0.192731 O\n0.199895 0.313256 0.192731 O\n0.796506 0.144853 0.474300 O\n0.203494 0.144853 0.474300 O\n0.204577 0.857915 0.974356 O\n0.795423 0.857915 0.974356 O\n0.000000 0.414690 0.765609 O\n0.000000 0.586848 0.265347 O\n0.000000 0.160827 0.680030 O\n0.000000 0.839246 0.180868 O\n0.000000 0.886240 0.382210 O\n0.000000 0.113575 0.881711 O\n0.207870 0.889888 0.560752 O\n0.792130 0.889888 0.560752 O\n0.794619 0.107772 0.060615 O\n0.205381 0.107772 0.060615 O\n0.500000 0.302386 0.491643 O\n0.500000 0.698234 0.993904 O\n0.500000 0.841575 0.688627 O\n0.500000 0.151693 0.190874 O\n0.794235 0.402358 0.394341 O\n0.205765 0.402358 0.394341 O\n0.202201 0.600925 0.894123 O\n0.797799 0.600925 0.894123 O\n",
"nsites": 59,
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"formula_full": "Ba6 Mn4 Si12 Cl3 O34",
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{
"id": "mp-778925",
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"structure_string": "Na12 Cu2 O8\n1.0\n6.678502 3.823855 0.000000\n-6.678502 3.823855 0.000000\n0.000000 0.199674 5.851597\nNa Cu O\n12 2 8\ndirect\n0.284849 0.143287 0.536445 Na\n0.143287 0.284849 0.036445 Na\n0.930848 0.467378 0.870064 Na\n0.467378 0.930848 0.370064 Na\n0.467109 0.540831 0.368991 Na\n0.540831 0.467109 0.868991 Na\n0.143848 0.860643 0.035883 Na\n0.860643 0.143848 0.535883 Na\n0.540243 0.076772 0.876299 Na\n0.076772 0.540243 0.376299 Na\n0.860753 0.718793 0.535153 Na\n0.718793 0.860753 0.035153 Na\n0.671862 0.339758 0.263580 Cu\n0.339758 0.671862 0.763580 Cu\n0.808163 0.627964 0.151661 O\n0.627964 0.808163 0.651661 O\n0.680233 0.341868 0.599356 O\n0.341868 0.680233 0.099356 O\n0.183120 0.807765 0.651001 O\n0.807765 0.183120 0.151001 O\n0.191045 0.380362 0.640521 O\n0.380362 0.191045 0.140521 O\n",
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{
"id": "mp-973295",
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"structure_string": "Mg5 Hg1\n1.0\n5.371533 -2.734426 0.000000\n5.371533 2.734426 0.000000\n3.979549 0.000000 4.526990\nMg Hg\n5 1\ndirect\n0.164680 0.835320 0.500000 Mg\n0.500000 0.164680 0.835320 Mg\n0.835320 0.500000 0.164680 Mg\n0.332978 0.332978 0.332978 Mg\n0.667022 0.667022 0.667022 Mg\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "mp-1184007",
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"structure_string": "Ce2 Mg1 In1\n1.0\n0.000000 3.798144 3.798144\n3.798144 0.000000 3.798144\n3.798144 3.798144 0.000000\nCe Mg In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 In\n",
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{
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{
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"structure_string": "Rb2 Sm1 Au1 Cl6\n1.0\n0.000000 5.446120 5.446120\n5.446120 0.000000 5.446120\n5.446120 5.446120 0.000000\nRb Sm Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Au\n0.752866 0.247134 0.247134 Cl\n0.247134 0.247134 0.752866 Cl\n0.247134 0.752866 0.752866 Cl\n0.247134 0.752866 0.247134 Cl\n0.752866 0.247134 0.752866 Cl\n0.752866 0.752866 0.247134 Cl\n",
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