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{
"id": "mp-2755",
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"structure_string": "Si1 Te2\n1.0\n1.894677 -3.281677 0.000000\n1.894677 3.281677 0.000000\n0.000000 0.000000 7.197909\nSi Te\n1 2\ndirect\n0.000000 0.000000 0.000000 Si\n0.333333 0.666667 0.772740 Te\n0.666667 0.333333 0.227260 Te\n",
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{
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"structure_string": "U2 Te6\n1.0\n4.227478 0.000000 0.000000\n0.000000 6.032512 0.000000\n0.000000 1.310046 10.494563\nU Te\n2 6\ndirect\n0.250000 0.719044 0.654324 U\n0.750000 0.280956 0.345676 U\n0.250000 0.558112 0.175770 Te\n0.750000 0.441888 0.824230 Te\n0.250000 0.092832 0.163296 Te\n0.750000 0.907168 0.836704 Te\n0.250000 0.236717 0.562917 Te\n0.750000 0.763283 0.437083 Te\n",
"nsites": 8,
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],
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"density": 7.703837542334722,
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"formula_full": "U2 Te6",
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},
{
"id": "mp-541330",
"created_at": "2022-09-04T14:47:29.445577Z",
"structure_string": "Sr4 Sm2 Ga2 Cu4 O14\n1.0\n-2.726318 2.785904 11.606860\n2.726318 -2.785904 11.606860\n2.726318 2.785904 -11.606860\nSr Sm Ga Cu O\n4 2 2 4 14\ndirect\n0.169963 0.650664 0.516187 Sr\n0.830037 0.346224 0.480701 Sr\n0.634477 0.150664 0.480701 Sr\n0.365523 0.846224 0.516187 Sr\n0.000000 0.500712 0.500712 Sm\n0.500000 0.000712 0.500712 Sm\n0.181654 0.216130 0.897785 Ga\n0.818346 0.716130 0.034476 Ga\n0.072734 0.075095 0.000178 Cu\n0.927266 0.927444 0.002361 Cu\n0.574917 0.575095 0.002361 Cu\n0.425083 0.427444 0.000178 Cu\n0.871355 0.367355 0.738710 O\n0.128645 0.867355 0.495999 O\n0.816180 0.317718 0.000674 O\n0.183820 0.184494 0.501538 O\n0.817044 0.817718 0.501538 O\n0.182956 0.684494 0.000674 O\n0.311997 0.813777 0.998681 O\n0.688003 0.686684 0.501780 O\n0.315096 0.313777 0.501780 O\n0.684904 0.186684 0.998681 O\n0.627792 0.708319 0.981786 O\n0.372208 0.353994 0.080527 O\n0.226533 0.208319 0.080527 O\n0.773467 0.853994 0.981786 O\n",
"nsites": 26,
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],
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"density": 5.974922349582508,
"density_atomic": 0.07373198952665597,
"volume": 352.62848821677795,
"volume_molar": 8.167609200105533,
"formula_full": "Sr4 Sm2 Ga2 Cu4 O14",
"formula_reduced": "Sr2SmGaCu2O7",
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"energy": -172.37943692,
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"spacegroup": 46
},
{
"id": "mp-723017",
"created_at": "2022-09-04T14:47:29.449110Z",
"structure_string": "Se1 Br6 N2\n1.0\n0.000000 5.144715 5.144715\n5.144715 0.000000 5.144715\n5.144715 5.144715 0.000000\nSe Br N\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Se\n0.749523 0.749523 0.250477 Br\n0.250477 0.749523 0.250477 Br\n0.749523 0.250477 0.250477 Br\n0.250477 0.250477 0.749523 Br\n0.749523 0.250477 0.749523 Br\n0.250477 0.749523 0.749523 Br\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Br-N-Se",
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"density_atomic": 0.03304673439049001,
"volume": 272.3415843046194,
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"formula_full": "Se1 Br6 N2",
"formula_reduced": "Se(Br3N)2",
"formula_anonymous": "AB2C6",
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"updated_at": "2021-11-28T01:38:12.001000Z",
"spacegroup": 225
},
{
"id": "mp-776592",
"created_at": "2022-09-04T14:47:29.519629Z",
"structure_string": "Li19 Mn8 C16 S4 O64\n1.0\n9.459272 0.000000 0.000000\n4.721661 8.301696 0.000000\n4.648044 2.514499 15.513399\nLi Mn C S O\n19 8 16 4 64\ndirect\n0.011537 0.411528 0.671856 Li\n0.790168 0.805057 0.537276 Li\n0.915762 0.913025 0.163658 Li\n0.407950 0.415521 0.667636 Li\n0.416340 0.002309 0.668886 Li\n0.717107 0.708345 0.960820 Li\n0.504352 0.083886 0.842909 Li\n0.122404 0.695982 0.958595 Li\n0.362505 0.784990 0.543200 Li\n0.873054 0.285251 0.036959 Li\n0.311738 0.270601 0.042080 Li\n0.584977 0.001849 0.327879 Li\n0.572666 0.584268 0.333056 Li\n0.073685 0.082293 0.840434 Li\n0.916191 0.506250 0.164248 Li\n0.787055 0.368720 0.546114 Li\n0.218827 0.205742 0.461950 Li\n0.296228 0.870419 0.044210 Li\n0.020863 0.570674 0.337051 Li\n0.500617 0.502327 0.999244 Mn\n0.754280 0.751927 0.748126 Mn\n0.744993 0.255845 0.751914 Mn\n0.251280 0.750413 0.250134 Mn\n0.247446 0.753873 0.749517 Mn\n0.994943 0.002346 0.497970 Mn\n0.747595 0.249975 0.250129 Mn\n0.255888 0.246035 0.248803 Mn\n0.805807 0.428414 0.859679 C\n0.415469 0.812144 0.863335 C\n0.078111 0.703197 0.633250 C\n0.406334 0.427576 0.857459 C\n0.918808 0.911961 0.354367 C\n0.395695 0.389118 0.330981 C\n0.695547 0.079769 0.638798 C\n0.893558 0.899637 0.830329 C\n0.298450 0.921251 0.364885 C\n0.608531 0.611300 0.661186 C\n0.102994 0.113210 0.167283 C\n0.583167 0.586898 0.142040 C\n0.090505 0.079603 0.639054 C\n0.917725 0.301907 0.360475 C\n0.580510 0.200707 0.140545 C\n0.191179 0.586143 0.137540 C\n0.189752 0.176277 0.942486 S\n0.688169 0.685472 0.436286 S\n0.309134 0.303005 0.569653 S\n0.823332 0.801010 0.062572 S\n0.095551 0.077140 0.973115 O\n0.879338 0.350211 0.795552 O\n0.746205 0.364785 0.932467 O\n0.350998 0.083067 0.975362 O\n0.227477 0.200803 0.846989 O\n0.737048 0.626206 0.660156 O\n0.089251 0.329828 0.979580 O\n0.784633 0.575961 0.853413 O\n0.474409 0.744943 0.934375 O\n0.064239 0.783690 0.344946 O\n0.006307 0.627649 0.693441 O\n0.528371 0.285123 0.851657 O\n0.493557 0.873740 0.797167 O\n0.352447 0.516074 0.785587 O\n0.002109 0.794690 0.568872 O\n0.838281 0.983963 0.290918 O\n0.113652 0.974749 0.163994 O\n0.621832 0.472936 0.655203 O\n0.684985 0.947341 0.642187 O\n0.218255 0.689596 0.637064 O\n0.720519 0.199518 0.142840 O\n0.341200 0.483059 0.929305 O\n0.859991 0.958548 0.427929 O\n0.397605 0.144268 0.536082 O\n0.588206 0.592520 0.467715 O\n0.762003 0.886218 0.833633 O\n0.360333 0.839849 0.301449 O\n0.035823 0.766549 0.828177 O\n0.537473 0.256987 0.321870 O\n0.215879 0.871814 0.434808 O\n0.713664 0.722272 0.340373 O\n0.852090 0.585021 0.464975 O\n0.147741 0.399491 0.538829 O\n0.273156 0.264692 0.667206 O\n0.786325 0.128609 0.573164 O\n0.955889 0.242497 0.176069 O\n0.463033 0.740735 0.666898 O\n0.618017 0.164744 0.699888 O\n0.229021 0.133532 0.161155 O\n0.597476 0.840589 0.472946 O\n0.409089 0.391946 0.546455 O\n0.787478 0.299163 0.351675 O\n0.152438 0.021198 0.567898 O\n0.278656 0.818704 0.858233 O\n0.648202 0.537422 0.068393 O\n0.887279 0.036915 0.828532 O\n0.322178 0.045109 0.360299 O\n0.393394 0.525885 0.325844 O\n0.976320 0.225158 0.432698 O\n0.162555 0.996110 0.707138 O\n0.662476 0.520751 0.205539 O\n0.516939 0.126642 0.205053 O\n0.961938 0.217882 0.645587 O\n0.431887 0.705894 0.150014 O\n0.989072 0.379075 0.302706 O\n0.511536 0.278996 0.074134 O\n0.176935 0.456228 0.143728 O\n0.922663 0.638723 0.029574 O\n0.262451 0.373814 0.342698 O\n0.663490 0.883666 0.033028 O\n0.806273 0.766355 0.158854 O\n0.255809 0.648433 0.066353 O\n0.135184 0.657629 0.206120 O\n0.922194 0.894110 0.029277 O\n",
"nsites": 111,
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"elements": [
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"density_atomic": 0.09111533507270499,
"volume": 1218.2362048213745,
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"formula_full": "Li19 Mn8 C16 S4 O64",
"formula_reduced": "Li19Mn8C16(SO16)4",
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"spacegroup": 1
},
{
"id": "mp-30373",
"created_at": "2022-09-04T14:48:01.960890Z",
"structure_string": "Rb1 Au1\n1.0\n4.202031 0.000000 0.000000\n0.000000 4.202031 0.000000\n0.000000 0.000000 4.202031\nRb Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n",
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"volume": 74.19553250288638,
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"formula_full": "Rb1 Au1",
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"updated_at": "2021-11-28T01:38:22.085000Z",
"spacegroup": 221
},
{
"id": "mp-1218720",
"created_at": "2022-09-04T14:47:29.454564Z",
"structure_string": "Sr2 Pr2 Mn1 Cu1 O8\n1.0\n3.863904 0.000000 0.000000\n0.000000 3.863904 0.000000\n0.000000 0.000000 12.588149\nSr Pr Mn Cu O\n2 2 1 1 8\ndirect\n0.000000 0.000000 0.641566 Sr\n0.000000 0.000000 0.358434 Sr\n0.500000 0.500000 0.139462 Pr\n0.500000 0.500000 0.860538 Pr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.320347 O\n0.000000 0.000000 0.838841 O\n0.000000 0.000000 0.161159 O\n0.500000 0.500000 0.679653 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "Sr2 Pr2 Mn1 Cu1 O8",
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{
"id": "mp-756924",
"created_at": "2022-09-04T14:47:29.456798Z",
"structure_string": "Li12 V8 P12 O48\n1.0\n6.659386 7.214472 0.000000\n-6.659386 7.214472 0.000000\n0.000000 0.852614 9.753792\nLi V P O\n12 8 12 48\ndirect\n0.985433 0.504842 0.240439 Li\n0.620854 0.750025 0.805545 Li\n0.781608 0.563544 0.467381 Li\n0.765296 0.734023 0.179757 Li\n0.297443 0.924373 0.975432 Li\n0.002491 0.256417 0.387599 Li\n0.743583 0.997509 0.612401 Li\n0.075627 0.702557 0.024568 Li\n0.265977 0.234704 0.820243 Li\n0.436456 0.218392 0.532619 Li\n0.249975 0.379146 0.194455 Li\n0.495158 0.014567 0.759561 Li\n0.970496 0.249136 0.782445 V\n0.253467 0.966166 0.280920 V\n0.251507 0.748493 0.500000 V\n0.468568 0.531432 0.500000 V\n0.751252 0.248748 0.000000 V\n0.531807 0.468193 0.000000 V\n0.033834 0.746533 0.719080 V\n0.750864 0.029504 0.217555 V\n0.825923 0.945475 0.902885 P\n0.949730 0.821443 0.404857 P\n0.843801 0.552416 0.928607 P\n0.557737 0.837838 0.429230 P\n0.348191 0.681438 0.803490 P\n0.659191 0.318993 0.697779 P\n0.681007 0.340809 0.302221 P\n0.318562 0.651809 0.196510 P\n0.162162 0.442263 0.570770 P\n0.447584 0.156199 0.071393 P\n0.178557 0.050270 0.595143 P\n0.054525 0.174077 0.097115 P\n0.967919 0.872360 0.868697 O\n0.888388 0.960405 0.344357 O\n0.918555 0.820741 0.563172 O\n0.791610 0.908291 0.058205 O\n0.714961 0.911555 0.810594 O\n0.896946 0.697619 0.342512 O\n0.909642 0.612371 0.792503 O\n0.596861 0.907328 0.552587 O\n0.629394 0.880345 0.289652 O\n0.902214 0.602593 0.056851 O\n0.876890 0.391457 0.924881 O\n0.686930 0.590094 0.927345 O\n0.421958 0.803119 0.844575 O\n0.593524 0.677762 0.444877 O\n0.396505 0.870469 0.417163 O\n0.806470 0.404557 0.348833 O\n0.816829 0.312120 0.668842 O\n0.296942 0.808064 0.155684 O\n0.606127 0.457492 0.630286 O\n0.377652 0.671218 0.642396 O\n0.176020 0.889523 0.629902 O\n0.836218 0.105932 0.875603 O\n0.458661 0.597991 0.133871 O\n0.621409 0.326684 0.859512 O\n0.673316 0.378591 0.140488 O\n0.402009 0.541339 0.866129 O\n0.894068 0.163782 0.124397 O\n0.110477 0.823980 0.370098 O\n0.328782 0.622348 0.357604 O\n0.542508 0.393873 0.369714 O\n0.191936 0.703058 0.844316 O\n0.687880 0.183171 0.331158 O\n0.595443 0.193530 0.651167 O\n0.129531 0.603495 0.582837 O\n0.322238 0.406476 0.555123 O\n0.196881 0.578042 0.155425 O\n0.409906 0.313070 0.072655 O\n0.608543 0.123110 0.075119 O\n0.397407 0.097786 0.943149 O\n0.119655 0.370606 0.710348 O\n0.092672 0.403139 0.447413 O\n0.387629 0.090358 0.207497 O\n0.302381 0.103054 0.657488 O\n0.088445 0.285039 0.189406 O\n0.091709 0.208390 0.941795 O\n0.179259 0.081445 0.436828 O\n0.039595 0.111612 0.655643 O\n0.127640 0.032081 0.131303 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Li-O-P-V",
"density": 2.888833012600772,
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"volume": 937.2214651126225,
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"formula_full": "Li12 V8 P12 O48",
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"energy": -606.23335718,
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"spacegroup": 5
},
{
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{
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"structure_string": "Rb2 Li14 Pr3 O14\n1.0\n-3.747562 4.189660 6.849150\n3.747562 -4.189660 6.849150\n3.747562 4.189660 -6.849150\nRb Li Pr O\n2 14 3 14\ndirect\n0.500000 0.762244 0.262244 Rb\n0.500000 0.237756 0.737756 Rb\n0.713036 0.145249 0.123781 Li\n0.978532 0.854751 0.567787 Li\n0.021468 0.589254 0.876219 Li\n0.286964 0.410746 0.432213 Li\n0.021468 0.145249 0.432213 Li\n0.158676 0.500000 0.658676 Li\n0.841324 0.500000 0.341324 Li\n0.414257 0.768581 0.645675 Li\n0.585743 0.231419 0.354325 Li\n0.877094 0.231419 0.645675 Li\n0.122906 0.768581 0.354325 Li\n0.713036 0.589254 0.567787 Li\n0.286964 0.854751 0.876219 Li\n0.978532 0.410746 0.123781 Li\n0.000000 0.000000 0.000000 Pr\n0.272091 0.272091 0.000000 Pr\n0.727909 0.727909 0.000000 Pr\n0.058043 0.867776 0.190268 O\n0.401664 0.624143 0.777521 O\n0.846623 0.624143 0.222479 O\n0.598336 0.375857 0.222479 O\n0.153377 0.375857 0.777521 O\n0.758939 0.063997 0.305058 O\n0.241061 0.546119 0.305058 O\n0.241061 0.936003 0.694942 O\n0.758939 0.453881 0.694942 O\n0.000000 0.693823 0.693823 O\n0.000000 0.306177 0.306177 O\n0.677508 0.867776 0.809732 O\n0.322492 0.132224 0.190268 O\n0.941957 0.132224 0.809732 O\n",
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"formula_full": "Rb2 Li14 Pr3 O14",
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{
"id": "mp-1204695",
"created_at": "2022-09-04T14:47:29.476169Z",
"structure_string": "Tc3 H36 C12 S6 Cl12 O6\n1.0\n9.168869 0.000000 0.000000\n-0.219425 9.434004 0.000000\n-2.940181 -3.852020 13.615817\nTc H C S Cl O\n3 36 12 6 12 6\ndirect\n0.500000 0.500000 0.500000 Tc\n0.842473 0.795123 0.143985 Tc\n0.157527 0.204877 0.856015 Tc\n0.462845 0.830557 0.950797 H\n0.537155 0.169443 0.049203 H\n0.407930 0.693596 0.833575 H\n0.592070 0.306404 0.166425 H\n0.391186 0.647118 0.944830 H\n0.608814 0.352882 0.055170 H\n0.703319 0.416074 0.854940 H\n0.296681 0.583926 0.145060 H\n0.523808 0.414988 0.890029 H\n0.476192 0.585012 0.109971 H\n0.540681 0.467254 0.780704 H\n0.459319 0.532746 0.219296 H\n0.993357 0.338666 0.156136 H\n0.006643 0.661334 0.843864 H\n0.074367 0.346982 0.282955 H\n0.925633 0.653018 0.717045 H\n0.874253 0.348981 0.243231 H\n0.125747 0.651019 0.756769 H\n0.998595 0.736910 0.417175 H\n0.001405 0.263090 0.582825 H\n0.873765 0.572034 0.387909 H\n0.126235 0.427966 0.612091 H\n0.075245 0.566040 0.427015 H\n0.924755 0.433960 0.572985 H\n0.387467 0.990853 0.177927 H\n0.612533 0.009147 0.822073 H\n0.393097 0.877602 0.261887 H\n0.606903 0.122398 0.738113 H\n0.402061 0.076775 0.307065 H\n0.597939 0.923225 0.692935 H\n0.794993 0.988769 0.418674 H\n0.205007 0.011231 0.581326 H\n0.629488 0.079291 0.441317 H\n0.370512 0.920709 0.558683 H\n0.621538 0.878744 0.400146 H\n0.378462 0.121256 0.599854 H\n0.455528 0.713023 0.912549 C\n0.544472 0.286977 0.087451 C\n0.597422 0.467907 0.855637 C\n0.402578 0.532093 0.144363 C\n0.984029 0.381655 0.232748 C\n0.015971 0.618345 0.767252 C\n0.985098 0.617004 0.387545 C\n0.014902 0.382996 0.612455 C\n0.431821 0.982774 0.252749 C\n0.568179 0.017226 0.747251 C\n0.672798 0.982946 0.396780 C\n0.327202 0.017054 0.603220 C\n0.642007 0.656306 0.923823 S\n0.357993 0.343694 0.076177 S\n0.009191 0.578260 0.263708 S\n0.990809 0.421740 0.736292 S\n0.631252 0.995184 0.272697 S\n0.368748 0.004816 0.727303 S\n0.708594 0.677768 0.564933 Cl\n0.291406 0.322232 0.435067 Cl\n0.613211 0.379652 0.367304 Cl\n0.386789 0.620348 0.632696 Cl\n0.618866 0.345438 0.594695 Cl\n0.381134 0.654562 0.405305 Cl\n0.033164 0.717779 0.063986 Cl\n0.966836 0.282221 0.936014 Cl\n0.003969 0.949444 0.280141 Cl\n0.996031 0.050556 0.719859 Cl\n0.787881 0.980579 0.066539 Cl\n0.212119 0.019421 0.933461 Cl\n0.685791 0.646484 0.032366 O\n0.314209 0.353516 0.967634 O\n0.859238 0.619320 0.206158 O\n0.140762 0.380680 0.793842 O\n0.659928 0.839089 0.210612 O\n0.340072 0.160911 0.789388 O\n",
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"volume": 1177.756553777349,
"volume_molar": 9.456820997146274,
"formula_full": "Tc3 H36 C12 S6 Cl12 O6",
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{
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"created_at": "2022-09-04T14:47:29.479997Z",
"structure_string": "Co4 Te4 O12\n1.0\n5.397197 0.002018 0.000668\n0.002008 6.066959 0.000342\n0.001847 -0.000029 7.567832\nCo Te O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.512284 0.486229 0.249968 Te\n0.011786 0.014115 0.750184 Te\n0.988215 0.985885 0.249816 Te\n0.487715 0.513771 0.750032 Te\n0.839287 0.447547 0.750113 O\n0.863800 0.182394 0.435703 O\n0.864108 0.182812 0.064483 O\n0.160713 0.552453 0.249887 O\n0.636097 0.682302 0.436230 O\n0.135892 0.817188 0.935517 O\n0.339664 0.052028 0.249630 O\n0.635341 0.683019 0.064281 O\n0.363903 0.317698 0.563770 O\n0.136200 0.817606 0.564298 O\n0.660335 0.947972 0.750370 O\n0.364660 0.316981 0.935719 O\n",
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"formula_full": "Co4 Te4 O12",
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}
]
}