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{
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{
"id": "mp-1245675",
"created_at": "2022-09-04T14:44:24.537603Z",
"structure_string": "Ru8 C16 N16\n1.0\n6.061043 0.000000 0.000000\n0.000000 7.120129 0.000000\n0.000000 0.000000 11.454236\nRu C N\n8 16 16\ndirect\n0.501528 0.112928 0.369172 Ru\n0.001528 0.387072 0.630828 Ru\n0.498472 0.612928 0.130828 Ru\n0.998472 0.887072 0.869172 Ru\n0.498472 0.887072 0.630828 Ru\n0.998472 0.612928 0.369172 Ru\n0.501528 0.387072 0.869172 Ru\n0.001528 0.112928 0.130828 Ru\n0.744088 0.243903 0.422225 C\n0.244088 0.256097 0.577775 C\n0.255912 0.743903 0.077775 C\n0.755912 0.756097 0.922225 C\n0.255912 0.756097 0.577775 C\n0.755912 0.743903 0.422225 C\n0.744088 0.256097 0.922225 C\n0.244088 0.243903 0.077775 C\n0.398815 0.346508 0.315987 C\n0.898815 0.153492 0.684013 C\n0.601185 0.846508 0.184013 C\n0.101185 0.653492 0.815987 C\n0.601185 0.653492 0.684013 C\n0.101185 0.846508 0.315987 C\n0.398815 0.153492 0.815987 C\n0.898815 0.346508 0.184013 C\n0.878729 0.351691 0.460667 N\n0.378729 0.148309 0.539333 N\n0.121271 0.851691 0.039333 N\n0.621271 0.648309 0.960667 N\n0.121271 0.648309 0.539333 N\n0.621271 0.851691 0.460667 N\n0.878729 0.148309 0.960667 N\n0.378729 0.351691 0.039333 N\n0.337680 0.501939 0.288482 N\n0.837680 0.998061 0.711518 N\n0.662320 0.001939 0.211518 N\n0.162320 0.498061 0.788482 N\n0.662320 0.498061 0.711518 N\n0.162320 0.001939 0.288482 N\n0.337680 0.998061 0.788482 N\n0.837680 0.501939 0.211518 N\n",
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"spacegroup": 61
},
{
"id": "mp-1114112",
"created_at": "2022-09-04T14:44:23.606149Z",
"structure_string": "Rb2 Y1 Tl1 Br6\n1.0\n0.000000 5.993271 5.993271\n5.993271 0.000000 5.993271\n5.993271 5.993271 0.000000\nRb Y Tl Br\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 Y\n0.500000 0.500000 0.500000 Tl\n0.766637 0.233363 0.233363 Br\n0.233363 0.233363 0.766637 Br\n0.233363 0.766637 0.766637 Br\n0.233363 0.766637 0.233363 Br\n0.766637 0.233363 0.766637 Br\n0.766637 0.766637 0.233363 Br\n",
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"elements": [
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],
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"density": 3.6394664761459565,
"density_atomic": 0.023226205108867373,
"volume": 430.5481654505052,
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"formula_full": "Rb2 Y1 Tl1 Br6",
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"updated_at": "2021-11-28T01:36:20.920000Z",
"spacegroup": 225
},
{
"id": "mp-1196974",
"created_at": "2022-09-04T14:44:20.565532Z",
"structure_string": "Sr4 Co8 B4 P4 O28\n1.0\n9.085707 0.000000 0.000000\n0.000000 6.529620 0.000000\n0.000000 3.662879 9.478284\nSr Co B P O\n4 8 4 4 28\ndirect\n0.703036 0.164547 0.485973 Sr\n0.203036 0.835453 0.014027 Sr\n0.296964 0.835453 0.514027 Sr\n0.796964 0.164547 0.985973 Sr\n0.821616 0.708298 0.855406 Co\n0.321616 0.291702 0.644594 Co\n0.178384 0.291702 0.144594 Co\n0.678384 0.708298 0.355406 Co\n0.053637 0.430335 0.379303 Co\n0.553637 0.569665 0.120697 Co\n0.946363 0.569665 0.620697 Co\n0.446363 0.430335 0.879303 Co\n0.622675 0.535822 0.670162 B\n0.122675 0.464178 0.829838 B\n0.377325 0.464178 0.329838 B\n0.877325 0.535822 0.170162 B\n0.008990 0.041258 0.691377 P\n0.508990 0.958742 0.808623 P\n0.991010 0.958742 0.308623 P\n0.491010 0.041258 0.191377 P\n0.955008 0.271133 0.590646 O\n0.455008 0.728867 0.909354 O\n0.044992 0.728867 0.409354 O\n0.544992 0.271133 0.090646 O\n0.977038 0.989710 0.850694 O\n0.477038 0.010290 0.649306 O\n0.022962 0.010290 0.149306 O\n0.522962 0.989710 0.350694 O\n0.912575 0.876297 0.647525 O\n0.412575 0.123703 0.852475 O\n0.087425 0.123703 0.352475 O\n0.587425 0.876297 0.147525 O\n0.664133 0.496464 0.809154 O\n0.164133 0.503536 0.690846 O\n0.335867 0.503536 0.190846 O\n0.835867 0.496464 0.309154 O\n0.972174 0.469171 0.853281 O\n0.472174 0.530829 0.646719 O\n0.027826 0.530829 0.146719 O\n0.527826 0.469171 0.353281 O\n0.176240 0.015751 0.674559 O\n0.676240 0.984249 0.825441 O\n0.823760 0.984249 0.325441 O\n0.323760 0.015751 0.174559 O\n0.773268 0.576935 0.065041 O\n0.273268 0.423065 0.434959 O\n0.226732 0.423065 0.934959 O\n0.726732 0.576935 0.565041 O\n",
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"elements": [
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"volume": 562.3107062764367,
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"formula_full": "Sr4 Co8 B4 P4 O28",
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"energy": -363.11398275,
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"spacegroup": 14
},
{
"id": "mp-1208709",
"created_at": "2022-09-04T14:44:27.532807Z",
"structure_string": "Tb20 B40 O90\n1.0\n2.218111 12.697498 0.000000\n-2.218111 12.697498 0.000000\n0.000000 4.295790 24.588568\nTb B O\n20 40 90\ndirect\n0.658873 0.317518 0.678560 Tb\n0.341127 0.682482 0.321440 Tb\n0.682482 0.341127 0.821440 Tb\n0.317518 0.658873 0.178560 Tb\n0.536299 0.182107 0.792419 Tb\n0.463701 0.817893 0.207581 Tb\n0.817893 0.463701 0.707581 Tb\n0.182107 0.536299 0.292419 Tb\n0.421110 0.009888 0.870665 Tb\n0.578890 0.990112 0.129335 Tb\n0.990112 0.578890 0.629335 Tb\n0.009888 0.421110 0.370665 Tb\n0.735178 0.135605 0.071998 Tb\n0.264822 0.864395 0.928002 Tb\n0.864395 0.264822 0.428002 Tb\n0.135605 0.735178 0.571998 Tb\n0.614419 0.077594 0.961071 Tb\n0.385581 0.922406 0.038929 Tb\n0.922406 0.385581 0.538929 Tb\n0.077594 0.614419 0.461071 Tb\n0.784583 0.155857 0.934533 B\n0.215417 0.844143 0.065467 B\n0.844143 0.215417 0.565467 B\n0.155857 0.784583 0.434533 B\n0.273083 0.925062 0.807748 B\n0.726917 0.074938 0.192252 B\n0.074938 0.726917 0.692252 B\n0.925062 0.273083 0.307748 B\n0.546996 0.161821 0.662817 B\n0.453004 0.838179 0.337183 B\n0.838179 0.453004 0.837183 B\n0.161821 0.546996 0.162817 B\n0.353152 0.037587 0.633683 B\n0.646848 0.962413 0.366317 B\n0.962413 0.646848 0.866317 B\n0.037587 0.353152 0.133683 B\n0.373769 0.771600 0.530257 B\n0.626231 0.228400 0.469743 B\n0.228400 0.626231 0.969743 B\n0.771600 0.373769 0.030257 B\n0.421145 0.081374 0.718215 B\n0.578855 0.918626 0.281785 B\n0.918626 0.578855 0.781785 B\n0.081374 0.421145 0.218215 B\n0.481035 0.034811 0.538867 B\n0.518965 0.965189 0.461133 B\n0.965189 0.518965 0.961133 B\n0.034811 0.481035 0.038867 B\n0.230331 0.873993 0.724702 B\n0.769670 0.126007 0.275298 B\n0.126007 0.769669 0.775298 B\n0.873993 0.230330 0.224702 B\n0.222977 0.960200 0.623466 B\n0.777023 0.039800 0.376534 B\n0.039800 0.777023 0.876534 B\n0.960200 0.222977 0.123466 B\n0.575175 0.130496 0.558762 B\n0.424825 0.869504 0.441238 B\n0.869504 0.424825 0.941238 B\n0.130496 0.575175 0.058762 B\n0.748384 0.038677 0.515822 O\n0.251616 0.961323 0.484178 O\n0.961323 0.251616 0.984178 O\n0.038677 0.748384 0.015822 O\n0.688227 0.769921 0.743253 O\n0.311773 0.230079 0.256747 O\n0.230079 0.311773 0.756747 O\n0.769921 0.688227 0.243253 O\n0.805536 0.091052 0.773923 O\n0.194464 0.908948 0.226077 O\n0.908948 0.194464 0.726077 O\n0.091052 0.805536 0.273923 O\n0.700445 0.040840 0.609020 O\n0.299555 0.959160 0.390980 O\n0.959160 0.299555 0.890980 O\n0.040840 0.700445 0.109020 O\n0.666825 0.289633 0.585640 O\n0.333175 0.710367 0.414360 O\n0.710367 0.333175 0.914360 O\n0.289633 0.666825 0.085640 O\n0.321093 0.678907 0.750000 O\n0.678907 0.321093 0.250000 O\n0.146556 0.138489 0.636120 O\n0.853444 0.861511 0.363880 O\n0.861511 0.853444 0.863880 O\n0.138489 0.146556 0.136120 O\n0.495762 0.777526 0.835544 O\n0.504238 0.222474 0.164456 O\n0.222474 0.504238 0.664456 O\n0.777526 0.495762 0.335544 O\n0.222638 0.869918 0.840479 O\n0.777362 0.130082 0.159521 O\n0.130082 0.777362 0.659521 O\n0.869918 0.222638 0.340479 O\n0.230656 0.194264 0.686578 O\n0.769344 0.805736 0.313422 O\n0.805736 0.769344 0.813422 O\n0.194264 0.230656 0.186578 O\n0.555812 0.749211 0.944454 O\n0.444188 0.250789 0.055546 O\n0.250789 0.444188 0.555546 O\n0.749211 0.555812 0.444454 O\n0.250805 0.206905 0.581533 O\n0.749195 0.793095 0.418467 O\n0.793095 0.749195 0.918467 O\n0.206905 0.250805 0.081533 O\n0.661392 0.784628 0.514049 O\n0.338608 0.215372 0.485951 O\n0.215372 0.338608 0.985951 O\n0.784628 0.661392 0.014049 O\n0.146231 0.903008 0.543318 O\n0.853769 0.096992 0.456682 O\n0.096992 0.853769 0.956682 O\n0.903008 0.146231 0.043318 O\n0.669712 0.725022 0.633826 O\n0.330288 0.274978 0.366174 O\n0.274978 0.330288 0.866174 O\n0.725022 0.669712 0.133826 O\n0.687424 0.914633 0.555529 O\n0.312576 0.085367 0.444471 O\n0.085367 0.312576 0.944471 O\n0.914633 0.687424 0.055529 O\n0.794037 0.082327 0.889093 O\n0.205963 0.917673 0.110907 O\n0.917673 0.205963 0.610907 O\n0.082327 0.794037 0.389093 O\n0.388059 0.804953 0.753102 O\n0.611941 0.195047 0.246898 O\n0.195047 0.611941 0.746898 O\n0.804953 0.388059 0.253102 O\n0.407913 0.808698 0.572560 O\n0.592087 0.191302 0.427440 O\n0.191302 0.592087 0.927440 O\n0.808698 0.407913 0.072560 O\n0.732638 0.029373 0.701200 O\n0.267362 0.970627 0.298800 O\n0.970627 0.267362 0.798800 O\n0.029373 0.732638 0.201200 O\n0.536066 0.054968 0.672282 O\n0.463934 0.945032 0.327718 O\n0.945032 0.463934 0.827718 O\n0.054968 0.536066 0.172282 O\n0.559136 0.315422 0.979193 O\n0.440864 0.684578 0.020807 O\n0.684578 0.440864 0.520807 O\n0.315422 0.559136 0.479193 O\n0.379707 0.750340 0.668734 O\n0.620293 0.249660 0.331266 O\n0.249660 0.620293 0.831266 O\n0.750340 0.379707 0.168734 O\n",
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"spacegroup": 15
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{
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"structure_string": "Th4 Se8\n1.0\n4.452322 0.000000 0.000000\n0.000000 7.637699 0.000000\n0.000000 0.000000 9.119234\nTh Se\n4 8\ndirect\n0.250000 0.249653 0.878581 Th\n0.250000 0.749653 0.621419 Th\n0.750000 0.750347 0.121419 Th\n0.750000 0.250347 0.378581 Th\n0.250000 0.360193 0.569768 Se\n0.250000 0.860193 0.930232 Se\n0.750000 0.639807 0.430232 Se\n0.750000 0.139807 0.069768 Se\n0.250000 0.470857 0.163979 Se\n0.250000 0.970857 0.336021 Se\n0.750000 0.529143 0.836021 Se\n0.750000 0.029143 0.663979 Se\n",
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{
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"structure_string": "Na4 B4 H16 O16\n1.0\n10.744043 0.000000 0.000000\n0.000000 5.966231 0.000000\n0.000000 2.345435 5.787766\nNa B H O\n4 4 16 16\ndirect\n0.016920 0.749983 0.238937 Na\n0.516920 0.750017 0.761063 Na\n0.983080 0.250017 0.761063 Na\n0.483080 0.249983 0.238937 Na\n0.090625 0.724343 0.722138 B\n0.590625 0.775657 0.277862 B\n0.909375 0.275657 0.277862 B\n0.409375 0.224343 0.722138 B\n0.910376 0.838538 0.625246 H\n0.410376 0.661462 0.374754 H\n0.089624 0.161462 0.374754 H\n0.589624 0.338538 0.625246 H\n0.186358 0.930994 0.859161 H\n0.686358 0.569006 0.140839 H\n0.813642 0.069006 0.140839 H\n0.313642 0.430994 0.859161 H\n0.126374 0.429275 0.009570 H\n0.626374 0.070725 0.990430 H\n0.873626 0.570725 0.990430 H\n0.373626 0.929275 0.009570 H\n0.241031 0.841331 0.502423 H\n0.741031 0.658669 0.497577 H\n0.758969 0.158669 0.497577 H\n0.258969 0.341331 0.502423 H\n0.956736 0.684023 0.682176 O\n0.456736 0.815977 0.317824 O\n0.043264 0.315977 0.317824 O\n0.543264 0.184023 0.682176 O\n0.098228 0.881153 0.857169 O\n0.598228 0.618847 0.142831 O\n0.901772 0.118847 0.142831 O\n0.401772 0.381153 0.857169 O\n0.149025 0.483381 0.845028 O\n0.649025 0.016619 0.154972 O\n0.850975 0.516619 0.154972 O\n0.350975 0.983381 0.845028 O\n0.150526 0.837704 0.489335 O\n0.650526 0.662296 0.510665 O\n0.849474 0.162296 0.510665 O\n0.349474 0.337704 0.489335 O\n",
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{
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"nelements": 2,
"elements": [
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],
"chemical_system": "K-Sn",
"density": 4.639687131754302,
"density_atomic": 0.027047920366935006,
"volume": 4584.4559699157135,
"volume_molar": 22.264708999076408,
"formula_full": "K24 Sn100",
"formula_reduced": "K6Sn25",
"formula_anonymous": "A6B25",
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"energy_uncorrected": -445.4887624,
"band_gap": 0.6545000000000001,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.099000Z",
"spacegroup": 212
},
{
"id": "mp-1041868",
"created_at": "2022-09-04T14:44:19.615429Z",
"structure_string": "Zn8 Fe8 Si16 O48\n1.0\n5.310413 0.000000 0.000000\n0.000000 9.161966 0.000000\n0.000000 0.000000 18.613019\nZn Fe Si O\n8 8 16 48\ndirect\n0.617115 0.151445 0.375454 Zn\n0.382885 0.848555 0.624546 Zn\n0.617115 0.651445 0.124546 Zn\n0.117115 0.848555 0.124546 Zn\n0.882885 0.151445 0.875454 Zn\n0.382885 0.348555 0.875454 Zn\n0.117115 0.348555 0.375454 Zn\n0.882885 0.651445 0.624546 Zn\n0.377284 0.988406 0.876935 Fe\n0.622716 0.011594 0.123065 Fe\n0.877284 0.011594 0.623065 Fe\n0.122716 0.988406 0.376935 Fe\n0.377284 0.488406 0.623065 Fe\n0.622716 0.511594 0.376935 Fe\n0.877284 0.511594 0.876935 Fe\n0.122716 0.488406 0.123065 Fe\n0.563972 0.661298 0.771980 Si\n0.710730 0.834980 0.474446 Si\n0.789270 0.834980 0.974446 Si\n0.936028 0.161298 0.228020 Si\n0.063972 0.338702 0.728020 Si\n0.436028 0.838702 0.271980 Si\n0.210730 0.665020 0.474446 Si\n0.710730 0.334980 0.025554 Si\n0.789270 0.334980 0.525554 Si\n0.936028 0.661298 0.271980 Si\n0.436028 0.338702 0.228020 Si\n0.563972 0.161298 0.728020 Si\n0.289270 0.165020 0.525554 Si\n0.063972 0.838702 0.771980 Si\n0.289270 0.665020 0.974446 Si\n0.210730 0.165020 0.025554 Si\n0.930537 0.503539 0.311234 O\n0.300619 0.017329 0.065891 O\n0.069463 0.496461 0.688766 O\n0.710828 0.337769 0.937383 O\n0.210828 0.162231 0.937383 O\n0.917557 0.206521 0.051564 O\n0.944837 0.661912 0.184147 O\n0.055163 0.838088 0.684147 O\n0.710828 0.837769 0.562617 O\n0.944837 0.161912 0.315853 O\n0.430537 0.496461 0.188766 O\n0.789172 0.337769 0.437383 O\n0.699381 0.982671 0.934109 O\n0.444837 0.838088 0.184147 O\n0.569463 0.003539 0.688766 O\n0.300619 0.517329 0.434109 O\n0.430537 0.996461 0.311234 O\n0.167284 0.766037 0.301977 O\n0.332716 0.766037 0.801977 O\n0.582443 0.706521 0.948436 O\n0.789172 0.837769 0.062617 O\n0.555163 0.661912 0.684147 O\n0.800619 0.482671 0.065891 O\n0.167284 0.266037 0.198023 O\n0.289172 0.162231 0.437383 O\n0.555163 0.161912 0.815853 O\n0.699381 0.482671 0.565891 O\n0.210828 0.662231 0.562617 O\n0.199381 0.517329 0.934109 O\n0.667284 0.733963 0.301977 O\n0.069463 0.996461 0.811234 O\n0.832716 0.733963 0.801977 O\n0.832716 0.233963 0.698023 O\n0.800619 0.982671 0.434109 O\n0.289172 0.662231 0.062617 O\n0.199381 0.017329 0.565891 O\n0.332716 0.266037 0.698023 O\n0.082443 0.793479 0.948436 O\n0.417557 0.793479 0.448436 O\n0.667284 0.233963 0.198023 O\n0.417557 0.293479 0.051564 O\n0.582443 0.206521 0.551564 O\n0.082443 0.293479 0.551564 O\n0.444837 0.338088 0.315853 O\n0.569463 0.503539 0.811234 O\n0.917557 0.706521 0.448436 O\n0.055163 0.338088 0.815853 O\n0.930537 0.003539 0.188766 O\n",
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"Si",
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],
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"formula_full": "Zn8 Fe8 Si16 O48",
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},
{
"id": "mp-23009",
"created_at": "2022-09-04T14:44:24.525626Z",
"structure_string": "Ca2 Br1 N1\n1.0\n7.014435 -1.862179 0.000000\n7.014435 1.862179 0.000000\n6.520067 0.000000 3.187277\nCa Br N\n2 1 1\ndirect\n0.225424 0.225424 0.225424 Ca\n0.774576 0.774576 0.774576 Ca\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 N\n",
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],
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"volume": 83.26527569432434,
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"formula_full": "Ca2 Br1 N1",
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"updated_at": "2021-11-28T01:36:25.491000Z",
"spacegroup": 166
}
]
}