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{
"id": "mp-1112325",
"created_at": "2022-09-04T14:48:10.587970Z",
"structure_string": "Cs1 K2 As1 Br6\n1.0\n0.000000 6.021258 6.021258\n6.021258 0.000000 6.021258\n6.021258 6.021258 0.000000\nCs K As Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 As\n0.778931 0.221069 0.221069 Br\n0.221069 0.221069 0.778931 Br\n0.221069 0.778931 0.778931 Br\n0.221069 0.778931 0.221069 Br\n0.778931 0.221069 0.778931 Br\n0.778931 0.778931 0.221069 Br\n",
"nsites": 10,
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{
"id": "mp-759815",
"created_at": "2022-09-04T14:48:17.449002Z",
"structure_string": "Li8 Fe4 C8 O24\n1.0\n9.709863 0.000000 0.000000\n0.000000 7.604097 0.000000\n0.000000 4.774591 7.861762\nLi Fe C O\n8 4 8 24\ndirect\n0.603636 0.625417 0.350915 Li\n0.722117 0.053687 0.799665 Li\n0.103636 0.374583 0.149085 Li\n0.222117 0.946313 0.700335 Li\n0.777883 0.053687 0.299665 Li\n0.896364 0.625417 0.850915 Li\n0.277883 0.946313 0.200335 Li\n0.396364 0.374583 0.649085 Li\n0.130259 0.521777 0.434557 Fe\n0.630259 0.478223 0.065443 Fe\n0.369741 0.521777 0.934557 Fe\n0.869741 0.478223 0.565443 Fe\n0.884980 0.532115 0.219857 C\n0.384980 0.467885 0.280143 C\n0.000668 0.076412 0.660854 C\n0.500668 0.923588 0.839146 C\n0.499332 0.076412 0.160854 C\n0.999332 0.923588 0.339146 C\n0.615020 0.532115 0.719857 C\n0.115020 0.467885 0.780143 C\n0.338500 0.464728 0.412836 O\n0.800385 0.520455 0.333072 O\n0.017456 0.537504 0.237506 O\n0.517456 0.462496 0.262494 O\n0.300385 0.479545 0.166928 O\n0.838500 0.535272 0.087164 O\n0.883789 0.160015 0.665793 O\n0.515418 0.118943 0.760167 O\n0.106446 0.191559 0.577858 O\n0.606446 0.808441 0.922142 O\n0.015418 0.881057 0.739833 O\n0.383789 0.839985 0.834207 O\n0.616211 0.160015 0.165793 O\n0.984582 0.118943 0.260167 O\n0.393554 0.191559 0.077858 O\n0.893554 0.808441 0.422142 O\n0.484582 0.881057 0.239833 O\n0.116211 0.839985 0.334207 O\n0.161500 0.464728 0.912836 O\n0.699615 0.520455 0.833072 O\n0.482544 0.537504 0.737506 O\n0.982544 0.462496 0.762494 O\n0.199615 0.479545 0.666928 O\n0.661500 0.535272 0.587164 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.171192493386749,
"density_atomic": 0.07580049360205803,
"volume": 580.47115406654,
"volume_molar": 7.944724992973523,
"formula_full": "Li8 Fe4 C8 O24",
"formula_reduced": "Li2Fe(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -328.56080858,
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"updated_at": "2021-11-28T01:38:42.613000Z",
"spacegroup": 14
},
{
"id": "mp-779312",
"created_at": "2022-09-04T14:48:21.999329Z",
"structure_string": "Li8 Mn4 B8 O24\n1.0\n14.607426 0.000000 0.000000\n0.000000 3.002552 0.000000\n0.000000 0.408351 9.148298\nLi Mn B O\n8 4 8 24\ndirect\n0.040145 0.723334 0.887851 Li\n0.252367 0.698298 0.893098 Li\n0.459855 0.723334 0.387851 Li\n0.247633 0.698298 0.393098 Li\n0.752367 0.301702 0.606902 Li\n0.540145 0.276666 0.612149 Li\n0.747633 0.301702 0.106902 Li\n0.959855 0.276666 0.112149 Li\n0.632493 0.821774 0.877102 Mn\n0.867507 0.821774 0.377102 Mn\n0.132493 0.178226 0.622898 Mn\n0.367507 0.178226 0.122898 Mn\n0.423774 0.844127 0.839007 B\n0.842594 0.855112 0.895215 B\n0.076226 0.844127 0.339007 B\n0.657406 0.855112 0.395215 B\n0.342594 0.144888 0.604785 B\n0.923774 0.155873 0.660993 B\n0.157406 0.144888 0.104785 B\n0.576226 0.155873 0.160993 B\n0.347646 0.983689 0.754631 O\n0.509586 0.841455 0.787797 O\n0.152354 0.983689 0.254631 O\n0.754885 0.815712 0.958406 O\n0.990414 0.841455 0.287797 O\n0.745115 0.815712 0.458406 O\n0.915190 0.744877 0.975457 O\n0.399647 0.709894 0.983772 O\n0.158586 0.666668 0.743439 O\n0.584810 0.744877 0.475457 O\n0.100353 0.709894 0.483772 O\n0.341414 0.666668 0.243439 O\n0.658586 0.333332 0.756561 O\n0.899647 0.290106 0.516228 O\n0.415190 0.255123 0.524543 O\n0.841414 0.333332 0.256561 O\n0.600353 0.290106 0.016228 O\n0.084810 0.255123 0.024543 O\n0.254885 0.184288 0.541594 O\n0.009586 0.158545 0.712203 O\n0.245115 0.184288 0.041594 O\n0.847646 0.016311 0.745369 O\n0.490414 0.158545 0.212203 O\n0.652354 0.016311 0.245369 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 3.0863134066493556,
"density_atomic": 0.10965997462494709,
"volume": 401.2402898184715,
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"formula_full": "Li8 Mn4 B8 O24",
"formula_reduced": "Li2Mn(BO3)2",
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"energy": -330.95958777000004,
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"updated_at": "2021-11-28T01:39:36.054000Z",
"spacegroup": 14
},
{
"id": "mp-1213914",
"created_at": "2022-09-04T14:48:17.481334Z",
"structure_string": "Cd4 H8 Br8 O24\n1.0\n6.206074 0.000000 0.000000\n0.000000 9.336234 0.000000\n0.000000 0.000000 12.619446\nCd H Br O\n4 8 8 24\ndirect\n0.439046 0.431007 0.220402 Cd\n0.060954 0.568993 0.720402 Cd\n0.560954 0.931007 0.279598 Cd\n0.939046 0.068993 0.779598 Cd\n0.272150 0.511484 0.365696 H\n0.227850 0.488516 0.865696 H\n0.727850 0.011484 0.134304 H\n0.772150 0.988516 0.634304 H\n0.702610 0.482087 0.101887 H\n0.797390 0.517913 0.601887 H\n0.297390 0.982087 0.398113 H\n0.202610 0.017913 0.898113 H\n0.278926 0.282514 0.611323 Br\n0.221074 0.717486 0.111323 Br\n0.721074 0.782514 0.888677 Br\n0.778926 0.217486 0.388677 Br\n0.186262 0.161173 0.119505 Br\n0.313738 0.838827 0.619505 Br\n0.813738 0.661173 0.380495 Br\n0.686262 0.338827 0.880495 Br\n0.568873 0.223435 0.297574 O\n0.931127 0.776565 0.797574 O\n0.431127 0.723435 0.202426 O\n0.068873 0.276565 0.702426 O\n0.267963 0.002696 0.173972 O\n0.232037 0.997304 0.673972 O\n0.732037 0.502696 0.326028 O\n0.767963 0.497304 0.826028 O\n0.410119 0.245779 0.076331 O\n0.089881 0.754221 0.576331 O\n0.589881 0.745779 0.423669 O\n0.910119 0.254221 0.923669 O\n0.106621 0.266522 0.219349 O\n0.393379 0.733478 0.719349 O\n0.893379 0.766522 0.280651 O\n0.606621 0.233478 0.780651 O\n0.178555 0.537182 0.120785 O\n0.321445 0.462818 0.620785 O\n0.821445 0.037182 0.379215 O\n0.678555 0.962818 0.879215 O\n0.174050 0.254921 0.492558 O\n0.325950 0.745079 0.992558 O\n0.825950 0.754921 0.007442 O\n0.674050 0.245079 0.507442 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 3.363204146867879,
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"volume": 731.1878521437545,
"volume_molar": 10.007536744572176,
"formula_full": "Cd4 H8 Br8 O24",
"formula_reduced": "CdH2(BrO3)2",
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"energy": -164.46792004,
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"updated_at": "2021-11-28T01:38:50.224000Z",
"spacegroup": 19
},
{
"id": "mp-8872",
"created_at": "2022-09-04T14:48:22.001687Z",
"structure_string": "Rb2 Na4 B2 O6\n1.0\n5.630319 0.000000 0.000000\n0.000000 5.740366 0.000000\n0.000000 0.000000 6.199136\nRb Na B O\n2 4 2 6\ndirect\n0.893683 0.500000 0.500000 Rb\n0.106317 0.000000 0.000000 Rb\n0.364861 0.500000 0.769000 Na\n0.364861 0.500000 0.231000 Na\n0.635139 0.000000 0.731000 Na\n0.635139 0.000000 0.269000 Na\n0.786597 0.500000 0.000000 B\n0.213403 0.000000 0.500000 B\n0.656004 0.290634 0.000000 O\n0.343996 0.209366 0.500000 O\n0.033645 0.500000 0.000000 O\n0.966355 0.000000 0.500000 O\n0.343996 0.790634 0.500000 O\n0.656004 0.709366 0.000000 O\n",
"nsites": 14,
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"volume": 200.356644332597,
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"formula_full": "Rb2 Na4 B2 O6",
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"spacegroup": 59
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{
"id": "mp-559513",
"created_at": "2022-09-04T14:48:23.776990Z",
"structure_string": "K8 N4 Cl4 O12\n1.0\n5.810449 0.000000 0.000000\n0.000000 7.727042 0.000000\n0.000000 0.000000 10.321347\nK N Cl O\n8 4 4 12\ndirect\n0.250000 0.991153 0.306607 K\n0.250000 0.491153 0.193393 K\n0.750000 0.336443 0.411678 K\n0.250000 0.163557 0.911678 K\n0.750000 0.008847 0.693393 K\n0.750000 0.508847 0.806607 K\n0.250000 0.663557 0.588322 K\n0.750000 0.836443 0.088322 K\n0.750000 0.462198 0.087818 N\n0.250000 0.037802 0.587818 N\n0.250000 0.537802 0.912182 N\n0.750000 0.962198 0.412182 N\n0.250000 0.223636 0.582441 Cl\n0.250000 0.723636 0.917559 Cl\n0.750000 0.276364 0.082441 Cl\n0.750000 0.776364 0.417559 Cl\n0.750000 0.695213 0.554562 O\n0.458091 0.811073 0.852938 O\n0.041909 0.311073 0.647062 O\n0.250000 0.304787 0.445438 O\n0.541909 0.188927 0.147062 O\n0.250000 0.804787 0.054562 O\n0.541909 0.688927 0.352938 O\n0.958091 0.188927 0.147062 O\n0.750000 0.195213 0.945438 O\n0.458091 0.311073 0.647062 O\n0.958091 0.688927 0.352938 O\n0.041909 0.811073 0.852938 O\n",
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"formula_full": "K8 N4 Cl4 O12",
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{
"id": "mp-1216787",
"created_at": "2022-09-04T14:48:17.555543Z",
"structure_string": "Ti1 Nb2 Zn1 O8\n1.0\n5.802093 0.000000 0.000000\n0.000000 4.741418 0.000000\n0.000000 0.130208 5.031026\nTi Nb Zn O\n1 2 1 8\ndirect\n0.167975 0.500000 0.500000 Ti\n0.811794 0.500000 0.000000 Nb\n0.316505 0.000000 0.000000 Nb\n0.691047 0.000000 0.500000 Zn\n0.900026 0.291032 0.683308 O\n0.612101 0.225561 0.157400 O\n0.612101 0.774439 0.842600 O\n0.900026 0.708968 0.316692 O\n0.122227 0.735299 0.820688 O\n0.371985 0.758744 0.323057 O\n0.371985 0.241256 0.676943 O\n0.122227 0.264701 0.179312 O\n",
"nsites": 12,
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"formula_full": "Ti1 Nb2 Zn1 O8",
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{
"id": "mp-1203601",
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"structure_string": "U4 Se8 N4 O32\n1.0\n10.753509 0.000000 0.000000\n0.000000 8.859537 0.000000\n0.000000 7.889324 9.896655\nU Se N O\n4 8 4 32\ndirect\n0.700031 0.313754 0.311090 U\n0.799969 0.313754 0.811090 U\n0.299969 0.686246 0.688910 U\n0.200031 0.686246 0.188910 U\n0.873658 0.789572 0.094700 Se\n0.626342 0.789572 0.594700 Se\n0.126342 0.210428 0.905300 Se\n0.373658 0.210428 0.405300 Se\n0.528212 0.721039 0.292023 Se\n0.971788 0.721039 0.792023 Se\n0.471788 0.278961 0.707977 Se\n0.028212 0.278961 0.207977 Se\n0.557602 0.770779 0.956472 N\n0.942398 0.770779 0.456472 N\n0.442398 0.229221 0.043528 N\n0.057602 0.229221 0.543528 N\n0.794252 0.974543 0.955328 O\n0.705748 0.974543 0.455328 O\n0.205748 0.025457 0.044672 O\n0.294252 0.025457 0.544672 O\n0.812654 0.585248 0.127347 O\n0.687346 0.585248 0.627347 O\n0.187346 0.414752 0.872653 O\n0.312654 0.414752 0.372653 O\n0.023136 0.792404 0.043462 O\n0.476864 0.792404 0.543462 O\n0.976864 0.207596 0.956538 O\n0.523136 0.207596 0.456538 O\n0.385998 0.810103 0.226828 O\n0.114002 0.810103 0.726828 O\n0.614002 0.189897 0.773172 O\n0.885998 0.189897 0.273172 O\n0.585601 0.607971 0.233520 O\n0.914399 0.607971 0.733520 O\n0.414399 0.392029 0.766480 O\n0.085601 0.392029 0.266480 O\n0.622146 0.886070 0.267905 O\n0.877854 0.886070 0.767905 O\n0.377854 0.113930 0.732095 O\n0.122146 0.113930 0.232095 O\n0.606515 0.311510 0.194688 O\n0.893485 0.311510 0.694688 O\n0.393485 0.688490 0.805312 O\n0.106515 0.688490 0.305312 O\n0.785388 0.327324 0.427188 O\n0.714612 0.327324 0.927188 O\n0.214612 0.672676 0.572812 O\n0.285388 0.672676 0.072812 O\n",
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"formula_full": "U4 Se8 N4 O32",
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{
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"formula_full": "Li24 La12 Nb8 O48",
"formula_reduced": "Li6La3Nb2O12",
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"updated_at": "2021-11-28T01:38:51.041000Z",
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},
{
"id": "mp-757988",
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"structure_string": "Li16 Fe4 Si8 O28\n1.0\n-6.690566 -2.737715 0.065728\n-0.587071 0.001764 8.115296\n-6.692220 8.217244 0.067987\nLi Fe Si O\n16 4 8 28\ndirect\n0.054536 0.875579 0.791698 Li\n0.554453 0.875626 0.291664 Li\n0.214822 0.375567 0.631389 Li\n0.714765 0.375581 0.131402 Li\n0.850641 0.593246 0.734932 Li\n0.350691 0.593221 0.234910 Li\n0.027790 0.093233 0.557839 Li\n0.527656 0.093278 0.057924 Li\n0.157411 0.946683 0.288705 Li\n0.657343 0.946705 0.788705 Li\n0.011695 0.446698 0.434312 Li\n0.511697 0.446683 0.934326 Li\n0.401796 0.021789 0.592470 Li\n0.901727 0.021716 0.092454 Li\n0.089563 0.521819 0.904647 Li\n0.589551 0.521792 0.404639 Li\n0.306805 0.798165 0.992792 Fe\n0.142077 0.297899 0.157002 Fe\n0.806879 0.797641 0.492770 Fe\n0.642792 0.297435 0.657156 Fe\n0.209905 0.738175 0.517628 Si\n0.709832 0.738113 0.017633 Si\n0.881553 0.238181 0.846245 Si\n0.381473 0.238063 0.346185 Si\n0.945783 0.671085 0.202328 Si\n0.445844 0.671117 0.702281 Si\n0.776144 0.171283 0.371691 Si\n0.276206 0.171320 0.871716 Si\n0.364920 0.605483 0.578750 O\n0.864988 0.605384 0.078758 O\n0.050493 0.105120 0.893487 O\n0.550475 0.105110 0.393489 O\n0.175381 0.903242 0.603469 O\n0.675444 0.903211 0.103432 O\n0.993439 0.403130 0.785887 O\n0.493422 0.402982 0.285873 O\n0.311515 0.771270 0.361111 O\n0.811474 0.771343 0.861112 O\n0.196993 0.271526 0.474889 O\n0.697001 0.271499 0.974868 O\n0.007724 0.640776 0.544961 O\n0.507828 0.640416 0.044891 O\n0.821916 0.140692 0.731447 O\n0.321902 0.140472 0.231451 O\n0.090050 0.521777 0.237007 O\n0.589991 0.521684 0.736912 O\n0.900030 0.021908 0.426553 O\n0.400080 0.021940 0.926523 O\n0.069321 0.836028 0.150062 O\n0.569267 0.836108 0.650089 O\n0.759695 0.336061 0.459558 O\n0.259774 0.336105 0.959572 O\n0.758245 0.706927 0.331220 O\n0.258313 0.706999 0.831251 O\n0.875950 0.206904 0.213438 O\n0.375885 0.206937 0.713484 O\n",
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},
{
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"structure_string": "Sm1 Mn4 Cu3 O12\n1.0\n-3.718762 3.718762 3.718762\n3.718762 -3.718762 3.718762\n3.718762 3.718762 -3.718762\nSm Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.829735 0.134222 0.304487 O\n0.474752 0.304487 0.170265 O\n0.304487 0.170265 0.474752 O\n0.170265 0.474752 0.304487 O\n0.695513 0.829735 0.525248 O\n0.695513 0.170265 0.865778 O\n0.525248 0.695513 0.829735 O\n0.170265 0.865778 0.695513 O\n0.304487 0.829735 0.134222 O\n0.829735 0.525248 0.695513 O\n0.134222 0.304487 0.829735 O\n0.865778 0.695513 0.170265 O\n",
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],
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"formula_full": "Sm1 Mn4 Cu3 O12",
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{
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"created_at": "2022-09-04T14:48:21.318815Z",
"structure_string": "Ca15 Ni1 Ir4 O24\n1.0\n9.385906 0.000000 0.000000\n0.000000 6.578040 0.000000\n0.000000 0.213523 9.220677\nCa Ni Ir O\n15 1 4 24\ndirect\n0.680070 0.637417 0.320569 Ca\n0.177220 0.646542 0.821742 Ca\n0.177220 0.353458 0.178258 Ca\n0.680070 0.362583 0.679431 Ca\n0.138930 0.000000 0.500000 Ca\n0.645936 0.000000 0.000000 Ca\n0.820683 0.138887 0.313288 Ca\n0.316925 0.135248 0.823705 Ca\n0.864637 0.500000 0.000000 Ca\n0.359473 0.500000 0.500000 Ca\n0.316925 0.864752 0.176295 Ca\n0.820683 0.861113 0.686712 Ca\n0.500348 0.000000 0.500000 Ca\n0.999177 0.500000 0.500000 Ca\n0.499815 0.500000 0.000000 Ca\n0.999797 0.000000 0.000000 Ni\n0.000577 0.752285 0.247597 Ir\n0.499722 0.749806 0.750143 Ir\n0.000577 0.247715 0.752403 Ir\n0.499722 0.250194 0.249857 Ir\n0.107974 0.711610 0.059817 O\n0.612045 0.694069 0.565454 O\n0.058377 0.047877 0.225341 O\n0.567412 0.046917 0.742907 O\n0.834904 0.831279 0.118016 O\n0.321317 0.825988 0.631060 O\n0.888498 0.193643 0.566875 O\n0.387253 0.195771 0.065676 O\n0.675871 0.325361 0.130000 O\n0.174993 0.319059 0.629438 O\n0.435384 0.547056 0.242564 O\n0.936721 0.545180 0.741275 O\n0.888498 0.806357 0.433125 O\n0.387253 0.804229 0.934324 O\n0.936721 0.454820 0.258725 O\n0.435384 0.452944 0.757436 O\n0.174993 0.680941 0.370562 O\n0.675871 0.674639 0.870000 O\n0.107974 0.288390 0.940183 O\n0.612045 0.305931 0.434546 O\n0.321317 0.174012 0.368940 O\n0.834904 0.168721 0.881984 O\n0.567412 0.953083 0.257093 O\n0.058377 0.952123 0.774659 O\n",
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],
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"volume": 569.2925748267684,
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"formula_full": "Ca15 Ni1 Ir4 O24",
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}
]
}