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{
"id": "mp-1182193",
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"structure_string": "K4 Na2 Te2 O24\n1.0\n2.879260 11.630079 0.000000\n-2.879260 11.630079 0.000000\n0.000000 3.286385 8.566698\nK Na Te O\n4 2 2 24\ndirect\n0.495871 0.495871 0.258889 K\n0.504129 0.504129 0.741111 K\n0.173810 0.173810 0.454643 K\n0.826190 0.826190 0.545357 K\n0.680673 0.680673 0.116516 Na\n0.319327 0.319327 0.883484 Na\n0.929379 0.929379 0.072596 Te\n0.070621 0.070621 0.927404 Te\n0.224831 0.775169 0.000000 O\n0.775169 0.224831 0.000000 O\n0.175973 0.563810 0.170719 O\n0.436190 0.824027 0.829281 O\n0.824027 0.436190 0.829281 O\n0.563810 0.175973 0.170719 O\n0.906493 0.906493 0.902232 O\n0.093507 0.093507 0.097768 O\n0.078617 0.078617 0.719802 O\n0.921383 0.921383 0.280198 O\n0.774535 0.774535 0.897143 O\n0.225465 0.225465 0.102857 O\n0.605272 0.605272 0.451112 O\n0.394728 0.394728 0.548888 O\n0.861919 0.643405 0.282059 O\n0.356595 0.138081 0.717941 O\n0.138081 0.356595 0.717941 O\n0.643405 0.861919 0.282059 O\n0.803480 0.410226 0.367001 O\n0.589774 0.196520 0.632999 O\n0.196520 0.589774 0.632999 O\n0.410226 0.803480 0.367001 O\n0.623592 0.623592 0.926899 O\n0.376408 0.376408 0.073101 O\n",
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},
{
"id": "mp-1233429",
"created_at": "2022-09-04T14:41:07.643172Z",
"structure_string": "Mg1 Ni9 O13\n1.0\n2.944636 -0.002288 0.001603\n-1.476694 4.880472 -0.770221\n0.009352 -0.032274 16.259072\nMg Ni O\n1 9 13\ndirect\n0.430804 0.871644 0.312545 Mg\n0.500989 0.998996 0.518445 Ni\n0.641581 0.285536 0.040785 Ni\n0.346173 0.692751 0.952568 Ni\n0.743679 0.484873 0.435411 Ni\n0.250914 0.498410 0.603849 Ni\n0.918532 0.840086 0.117950 Ni\n0.059203 0.117329 0.879174 Ni\n0.119892 0.243577 0.236612 Ni\n0.002827 0.000145 0.678928 Ni\n0.994544 0.989976 0.992023 O\n0.903914 0.817101 0.237298 O\n0.120809 0.238720 0.777594 O\n0.289528 0.581705 0.065315 O\n0.694417 0.389188 0.925644 O\n0.577810 0.159580 0.149343 O\n0.433613 0.865402 0.852351 O\n0.642910 0.288943 0.317371 O\n0.391581 0.775341 0.705886 O\n0.369905 0.736124 0.417401 O\n0.613248 0.226207 0.630376 O\n0.133881 0.264432 0.488332 O\n0.881746 0.758934 0.568965 O\n",
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"spacegroup": 8
},
{
"id": "mp-1227796",
"created_at": "2022-09-04T14:41:05.767934Z",
"structure_string": "Ce4 Y16 Si16\n1.0\n7.385999 0.000000 0.000000\n0.000000 7.648387 0.000000\n0.000000 0.000000 14.578820\nCe Y Si\n4 16 16\ndirect\n0.221252 0.818687 0.651591 Ce\n0.721252 0.681313 0.348409 Ce\n0.278748 0.181313 0.151591 Ce\n0.778748 0.318687 0.848409 Ce\n0.896471 0.986997 0.500019 Y\n0.396471 0.513003 0.499981 Y\n0.603529 0.013003 0.000019 Y\n0.103529 0.486997 0.999981 Y\n0.935500 0.822302 0.127966 Y\n0.435500 0.677698 0.872034 Y\n0.564500 0.177698 0.627966 Y\n0.064500 0.322302 0.372034 Y\n0.566084 0.179114 0.371955 Y\n0.066084 0.320886 0.628045 Y\n0.933916 0.820886 0.871955 Y\n0.433916 0.679114 0.128045 Y\n0.278610 0.181774 0.849851 Y\n0.778610 0.318226 0.150149 Y\n0.221390 0.818226 0.349851 Y\n0.721390 0.681774 0.650149 Y\n0.104317 0.528750 0.209619 Si\n0.604317 0.971250 0.790381 Si\n0.395683 0.471250 0.709619 Si\n0.895683 0.028750 0.290381 Si\n0.392831 0.473970 0.290773 Si\n0.892831 0.026030 0.709227 Si\n0.107169 0.526030 0.790773 Si\n0.607169 0.973970 0.209227 Si\n0.013216 0.625318 0.500683 Si\n0.513216 0.874682 0.499317 Si\n0.486784 0.374682 0.000683 Si\n0.986784 0.125318 0.999317 Si\n0.269352 0.107203 0.499982 Si\n0.769352 0.392797 0.500018 Si\n0.230648 0.892797 0.999982 Si\n0.730648 0.607203 0.000018 Si\n",
"nsites": 36,
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"elements": [
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"chemical_system": "Ce-Si-Y",
"density": 4.904213123371833,
"density_atomic": 0.04371203523174961,
"volume": 823.5718105811719,
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"formula_full": "Ce4 Y16 Si16",
"formula_reduced": "Ce(YSi)4",
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"energy": -239.50532714,
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"updated_at": "2021-11-28T01:34:59.987000Z",
"spacegroup": 19
},
{
"id": "mp-1192923",
"created_at": "2022-09-04T14:41:07.435633Z",
"structure_string": "Eu4 Bi8 S16\n1.0\n4.085367 0.000000 0.000000\n0.000000 11.684857 0.000000\n0.000000 0.000000 14.646878\nEu Bi S\n4 8 16\ndirect\n0.250000 0.261610 0.348065 Eu\n0.250000 0.761610 0.151935 Eu\n0.750000 0.738390 0.651935 Eu\n0.750000 0.238390 0.848065 Eu\n0.250000 0.066794 0.607363 Bi\n0.250000 0.566794 0.892637 Bi\n0.750000 0.933206 0.392637 Bi\n0.750000 0.433206 0.107363 Bi\n0.250000 0.104959 0.100802 Bi\n0.250000 0.604959 0.399198 Bi\n0.750000 0.895041 0.899198 Bi\n0.750000 0.395041 0.600802 Bi\n0.250000 0.331674 0.985683 S\n0.250000 0.831674 0.514317 S\n0.750000 0.668326 0.014317 S\n0.750000 0.168326 0.485683 S\n0.250000 0.263571 0.699679 S\n0.250000 0.763571 0.800321 S\n0.750000 0.736429 0.300321 S\n0.750000 0.236429 0.199679 S\n0.250000 0.061850 0.911633 S\n0.250000 0.561850 0.588367 S\n0.750000 0.938150 0.088367 S\n0.750000 0.438150 0.411633 S\n0.250000 0.012678 0.286625 S\n0.250000 0.512678 0.213375 S\n0.750000 0.987322 0.713375 S\n0.750000 0.487322 0.786625 S\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Bi-Eu-S",
"density": 6.632540887584371,
"density_atomic": 0.04004593967772442,
"volume": 699.1969779042298,
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"formula_full": "Eu4 Bi8 S16",
"formula_reduced": "Eu(BiS2)2",
"formula_anonymous": "AB2C4",
"energy": -170.31100964,
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"updated_at": "2021-11-28T01:35:14.648000Z",
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},
{
"id": "mp-1247531",
"created_at": "2022-09-04T14:41:06.391905Z",
"structure_string": "Rb4 Mn4 N4\n1.0\n10.772272 0.000000 0.000000\n0.000000 3.614219 0.000000\n0.000000 0.000000 6.924658\nRb Mn N\n4 4 4\ndirect\n0.672516 0.250000 0.063658 Rb\n0.172516 0.250000 0.436342 Rb\n0.327484 0.750000 0.936342 Rb\n0.827484 0.750000 0.563658 Rb\n0.531045 0.250000 0.599102 Mn\n0.031045 0.250000 0.900898 Mn\n0.468955 0.750000 0.400898 Mn\n0.968955 0.750000 0.099102 Mn\n0.954300 0.250000 0.148001 N\n0.454300 0.250000 0.351999 N\n0.045700 0.750000 0.851999 N\n0.545700 0.750000 0.648001 N\n",
"nsites": 12,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-N-Rb",
"density": 3.8042720392150193,
"density_atomic": 0.044510363553820535,
"volume": 269.60013448306205,
"volume_molar": 13.529749656432747,
"formula_full": "Rb4 Mn4 N4",
"formula_reduced": "RbMnN",
"formula_anonymous": "ABC",
"energy": -75.74946122,
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"updated_at": "2021-11-28T01:35:09.403000Z",
"spacegroup": 62
},
{
"id": "mp-1235052",
"created_at": "2022-09-04T14:41:07.691904Z",
"structure_string": "Li1 Al2 V4 O8\n1.0\n5.153113 -0.012999 -2.967457\n-3.394465 4.827865 0.037027\n0.038389 0.109856 6.020880\nLi Al V O\n1 2 4 8\ndirect\n0.500003 0.499999 0.000003 Li\n0.999998 0.999999 0.999997 Al\n0.500006 0.000001 0.000001 Al\n0.499992 0.999986 0.499992 V\n0.500006 0.499990 0.500010 V\n0.000021 0.500014 0.000020 V\n0.999998 0.499993 0.500007 V\n0.998687 0.754701 0.215660 O\n0.526523 0.773352 0.780044 O\n0.471293 0.754271 0.215241 O\n0.027375 0.774364 0.780729 O\n0.528733 0.245724 0.784762 O\n0.473474 0.226635 0.219952 O\n0.972643 0.225642 0.219288 O\n0.001296 0.245295 0.784339 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.3135325257993316,
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"formula_full": "Li1 Al2 V4 O8",
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},
{
"id": "mp-1176030",
"created_at": "2022-09-04T14:41:06.408034Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.931655 0.000000 0.000000\n-0.296002 -9.837135 0.000000\n1.375636 3.051454 9.910442\nLi Mn Co O\n9 2 5 16\ndirect\n0.071399 0.311510 0.130064 Li\n0.572304 0.820104 0.131211 Li\n0.684757 0.435798 0.378187 Li\n0.185118 0.945214 0.366260 Li\n0.307593 0.559587 0.624530 Li\n0.810527 0.063804 0.623640 Li\n0.932719 0.683293 0.872360 Li\n0.435132 0.187082 0.872974 Li\n0.615987 0.117174 0.250391 Li\n0.000459 0.001273 0.005895 Mn\n0.750976 0.753371 0.504201 Mn\n0.499312 0.497959 0.997865 Co\n0.123502 0.622017 0.249452 Co\n0.244786 0.245435 0.489336 Co\n0.872128 0.376621 0.745807 Co\n0.387078 0.878119 0.752464 Co\n0.514550 0.138443 0.053525 O\n0.046319 0.643710 0.063153 O\n0.167101 0.280912 0.333636 O\n0.661301 0.772003 0.316217 O\n0.815568 0.396789 0.565012 O\n0.322146 0.900787 0.572864 O\n0.407641 0.524265 0.810638 O\n0.903529 0.014053 0.814011 O\n0.586221 0.474741 0.188168 O\n0.081408 0.967986 0.170594 O\n0.179711 0.602950 0.439133 O\n0.688716 0.105038 0.443446 O\n0.870935 0.740203 0.693542 O\n0.336300 0.228931 0.676020 O\n0.475282 0.861319 0.934455 O\n0.949494 0.349506 0.930950 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.200623506213865,
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"volume": 285.80808921950745,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.50820916,
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"spacegroup": 1
},
{
"id": "mp-1245343",
"created_at": "2022-09-04T14:41:07.706656Z",
"structure_string": "Mn12 Ru32 N36\n1.0\n6.053841 0.000000 0.310367\n0.000000 8.858037 0.000000\n-3.411285 0.000000 16.938456\nMn Ru N\n12 32 36\ndirect\n0.541509 0.193011 0.755406 Mn\n0.458491 0.693011 0.744594 Mn\n0.458491 0.806989 0.244594 Mn\n0.541509 0.306989 0.255406 Mn\n0.729359 0.867291 0.540055 Mn\n0.270641 0.367291 0.959945 Mn\n0.270641 0.132709 0.459945 Mn\n0.729359 0.632709 0.040055 Mn\n0.884156 0.378252 0.595565 Mn\n0.115844 0.878252 0.904435 Mn\n0.115844 0.621748 0.404435 Mn\n0.884156 0.121748 0.095565 Mn\n0.515568 0.874919 0.098899 Ru\n0.484432 0.374919 0.401101 Ru\n0.484432 0.125081 0.901101 Ru\n0.515568 0.625081 0.598899 Ru\n0.552727 0.185543 0.588419 Ru\n0.447273 0.685543 0.911581 Ru\n0.447273 0.814457 0.411581 Ru\n0.552727 0.314457 0.088419 Ru\n0.733962 0.903634 0.724852 Ru\n0.266038 0.403634 0.775148 Ru\n0.266038 0.096366 0.275148 Ru\n0.733962 0.596366 0.224852 Ru\n0.784411 0.500562 0.716522 Ru\n0.215589 0.000562 0.783478 Ru\n0.215589 0.499438 0.283477 Ru\n0.784411 0.999438 0.216523 Ru\n0.660472 0.420066 0.899387 Ru\n0.339528 0.920066 0.600613 Ru\n0.339528 0.579934 0.100613 Ru\n0.660472 0.079934 0.399387 Ru\n0.937994 0.162106 0.884107 Ru\n0.062006 0.662106 0.615893 Ru\n0.062006 0.837894 0.115893 Ru\n0.937994 0.337894 0.384107 Ru\n0.004570 0.096959 0.641396 Ru\n0.995430 0.596959 0.858604 Ru\n0.995430 0.903041 0.358604 Ru\n0.004570 0.403041 0.141396 Ru\n0.245106 0.430436 0.522949 Ru\n0.754894 0.930436 0.977051 Ru\n0.754894 0.569564 0.477051 Ru\n0.245106 0.069564 0.022949 Ru\n0.602429 0.411199 0.614175 N\n0.397571 0.911199 0.885825 N\n0.397571 0.588801 0.385825 N\n0.602429 0.088801 0.114175 N\n0.605735 0.387427 0.784403 N\n0.394265 0.887427 0.715597 N\n0.394265 0.612573 0.215597 N\n0.605735 0.112573 0.284403 N\n0.929209 0.128485 0.994973 N\n0.070791 0.628485 0.505027 N\n0.070791 0.871515 0.005026 N\n0.929209 0.371515 0.494974 N\n0.446129 0.786536 0.525075 N\n0.553871 0.286536 0.974925 N\n0.553871 0.213464 0.474925 N\n0.446129 0.713464 0.025075 N\n0.731266 0.133889 0.691838 N\n0.268734 0.633889 0.808162 N\n0.268734 0.866111 0.308162 N\n0.731266 0.366111 0.191838 N\n0.073827 0.464340 0.677186 N\n0.926173 0.964340 0.822814 N\n0.926173 0.535660 0.322814 N\n0.073827 0.035660 0.177186 N\n0.079585 0.366365 0.867677 N\n0.920415 0.866365 0.632323 N\n0.920415 0.633635 0.132323 N\n0.079585 0.133635 0.367677 N\n0.216139 0.116274 0.562300 N\n0.783861 0.616274 0.937700 N\n0.783861 0.883726 0.437700 N\n0.216139 0.383726 0.062300 N\n0.225437 0.192801 0.726592 N\n0.774563 0.692801 0.773408 N\n0.774563 0.807199 0.273408 N\n0.225437 0.307199 0.226592 N\n",
"nsites": 80,
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],
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"density": 7.957470139883565,
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"volume": 917.7056518666429,
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"formula_full": "Mn12 Ru32 N36",
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