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{
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"results": [
{
"id": "mp-1079841",
"created_at": "2022-09-04T14:43:21.039510Z",
"structure_string": "Pr2 Ge4 Pt4\n1.0\n4.396481 0.000000 0.000000\n0.000000 4.406472 0.000000\n0.000000 0.000000 10.083149\nPr Ge Pt\n2 4 4\ndirect\n0.256823 0.000000 0.747176 Pr\n0.756823 0.500000 0.252824 Pr\n0.233102 0.000000 0.131475 Ge\n0.733102 0.500000 0.868525 Ge\n0.275301 0.500000 0.499605 Ge\n0.775301 0.000000 0.500395 Ge\n0.275403 0.000000 0.376729 Pt\n0.775403 0.500000 0.623271 Pt\n0.231371 0.500000 0.999531 Pt\n0.731371 0.000000 0.000469 Pt\n",
"nsites": 10,
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"Ge",
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"chemical_system": "Ge-Pr-Pt",
"density": 11.499046100487408,
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"volume": 195.34054736819098,
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"formula_full": "Pr2 Ge4 Pt4",
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{
"id": "mp-1378747",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-6.453928 0.000000 0.000000\n2.022406 6.129864 0.000000\n-0.311202 -3.253150 -7.140899\nLi Mn Co O\n9 2 5 16\ndirect\n0.937364 0.438670 0.683711 Li\n0.439044 0.934344 0.189348 Li\n0.061286 0.554035 0.315611 Li\n0.556826 0.062298 0.805180 Li\n0.185004 0.693338 0.929756 Li\n0.691755 0.185944 0.441122 Li\n0.311889 0.820752 0.567228 Li\n0.814507 0.314236 0.063399 Li\n0.127637 0.122023 0.624155 Li\n0.995874 0.998562 0.997248 Mn\n0.373713 0.377919 0.867463 Mn\n0.502312 0.497494 0.501189 Co\n0.622604 0.626899 0.124518 Co\n0.249228 0.248124 0.257952 Co\n0.754911 0.751963 0.748410 Co\n0.876323 0.873837 0.380702 Co\n0.098880 0.329853 0.959618 O\n0.601190 0.828988 0.465622 O\n0.248361 0.464608 0.612064 O\n0.725861 0.953659 0.092042 O\n0.350737 0.579389 0.213694 O\n0.853664 0.067649 0.746897 O\n0.480062 0.705029 0.841273 O\n0.972711 0.204782 0.334862 O\n0.771916 0.546725 0.404705 O\n0.275718 0.044575 0.917455 O\n0.901237 0.668861 0.042145 O\n0.412961 0.179469 0.520234 O\n0.011567 0.778958 0.660284 O\n0.509166 0.304727 0.136384 O\n0.137849 0.925853 0.267272 O\n0.647838 0.416438 0.788456 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.249721098020358,
"density_atomic": 0.11327188622773614,
"volume": 282.5061104364692,
"volume_molar": 5.316536133151633,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -172.86133713,
"energy_per_atom": -5.4019167853125,
"energy_above_hull": null,
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"energy_uncorrected": -150.34333713,
"band_gap": 0.0028999999999999,
"is_gap_direct": false,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.744000Z",
"spacegroup": 1
},
{
"id": "mp-628616",
"created_at": "2022-09-04T14:43:21.054930Z",
"structure_string": "Na3 Li3 N2\n1.0\n3.795590 0.000000 0.000000\n0.000000 3.795590 0.000000\n0.000000 0.000000 10.801183\nNa Li N\n3 3 2\ndirect\n0.000000 0.000000 0.778172 Na\n0.000000 0.000000 0.221828 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.084710 N\n0.500000 0.000000 0.915290 N\n",
"nsites": 8,
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"elements": [
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"Li",
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"chemical_system": "Li-N-Na",
"density": 1.257145423848494,
"density_atomic": 0.05141147633426429,
"volume": 155.60728013305908,
"volume_molar": 11.713611803025417,
"formula_full": "Na3 Li3 N2",
"formula_reduced": "Na3Li3N2",
"formula_anonymous": "A2B3C3",
"energy": -23.65636125,
"energy_per_atom": -2.95704515625,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:14.459000Z",
"spacegroup": 115
},
{
"id": "mp-1227690",
"created_at": "2022-09-04T14:43:21.062979Z",
"structure_string": "Ca3 Nd1 Mn2 O8\n1.0\n3.858015 0.000000 0.000000\n0.000000 3.858015 0.000000\n0.000000 0.000000 11.881572\nCa Nd Mn O\n3 1 2 8\ndirect\n0.500000 0.500000 0.858891 Ca\n0.500000 0.500000 0.134902 Ca\n0.000000 0.000000 0.650110 Ca\n0.000000 0.000000 0.357325 Nd\n0.000000 0.000000 0.997880 Mn\n0.500000 0.500000 0.505553 Mn\n0.000000 0.500000 0.001262 O\n0.500000 0.000000 0.495476 O\n0.500000 0.000000 0.001262 O\n0.000000 0.500000 0.495476 O\n0.500000 0.500000 0.332477 O\n0.000000 0.000000 0.834636 O\n0.000000 0.000000 0.168304 O\n0.500000 0.500000 0.666446 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ca",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O",
"density": 4.716843134526767,
"density_atomic": 0.07916374075052061,
"volume": 176.84864140162463,
"volume_molar": 7.607195798109624,
"formula_full": "Ca3 Nd1 Mn2 O8",
"formula_reduced": "Ca3NdMn2O8",
"formula_anonymous": "AB2C3D8",
"energy": -108.97408318,
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"updated_at": "2021-11-28T01:36:16.666000Z",
"spacegroup": 99
},
{
"id": "mp-1096426",
"created_at": "2022-09-04T14:43:21.068586Z",
"structure_string": "Cs1 Na2 Bi1\n1.0\n-7.161577 7.312419 10.222336\n7.161577 -7.312419 10.222336\n7.161577 7.312419 -10.222336\nCs Na Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.285966 0.285966 Na\n0.000000 0.714034 0.714034 Na\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
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"elements": [
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"Na",
"Bi"
],
"chemical_system": "Bi-Cs-Na",
"density": 0.30078089625787324,
"density_atomic": 0.0018680139454171107,
"volume": 2141.311637321228,
"volume_molar": 322.3820022743626,
"formula_full": "Cs1 Na2 Bi1",
"formula_reduced": "CsNa2Bi",
"formula_anonymous": "ABC2",
"energy": -4.46452965,
"energy_per_atom": -1.1161324125,
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"updated_at": "2021-11-28T01:36:10.932000Z",
"spacegroup": 71
},
{
"id": "mp-1227324",
"created_at": "2022-09-04T14:43:21.071920Z",
"structure_string": "Ca8 Mn4 O12\n1.0\n-2.376808 -2.376808 0.000000\n0.000000 0.000000 -14.075425\n4.753617 -4.753617 0.000000\nCa Mn O\n8 4 12\ndirect\n0.500001 0.162649 0.250000 Ca\n0.500001 0.162649 0.750000 Ca\n0.000001 0.662649 0.500000 Ca\n0.000001 0.662649 0.000000 Ca\n0.000000 0.337351 0.000000 Ca\n0.000000 0.337351 0.500000 Ca\n0.500000 0.837351 0.250000 Ca\n0.500000 0.837351 0.750000 Ca\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.750000 Mn\n0.500000 0.000000 0.250000 O\n0.500000 0.000000 0.750000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000001 0.161332 0.000000 O\n0.000001 0.161332 0.500000 O\n0.500001 0.661332 0.250000 O\n0.500001 0.661332 0.750000 O\n0.500000 0.338668 0.250000 O\n0.500000 0.338668 0.750000 O\n0.000000 0.838668 0.500000 O\n0.000000 0.838668 0.000000 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ca-Mn-O",
"density": 3.8235716934573563,
"density_atomic": 0.07545733120015792,
"volume": 318.06054651386575,
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"formula_full": "Ca8 Mn4 O12",
"formula_reduced": "Ca2MnO3",
"formula_anonymous": "AB2C3",
"energy": -180.22988552,
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"band_gap": 1.7783000000000002,
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"is_magnetic": true,
"total_magnetization": 3e-07,
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"updated_at": "2021-11-28T01:36:12.558000Z",
"spacegroup": 139
},
{
"id": "mp-1520744",
"created_at": "2022-09-04T14:43:21.076888Z",
"structure_string": "K2 La2 Eu2 Sb2 O12\n1.0\n5.890589 0.005816 -0.019623\n-0.003851 6.120334 0.003735\n-0.042741 -0.008552 8.463302\nK La Eu Sb O\n2 2 2 2 12\ndirect\n0.508678 0.534804 0.249208 K\n0.008701 0.965171 0.749177 K\n0.997931 0.520490 -0.000455 La\n0.497809 0.979603 0.499544 La\n0.980624 0.066630 0.251744 Eu\n0.480341 0.433378 0.751161 Eu\n0.499389 -0.000569 0.001165 Sb\n-0.000779 0.500325 0.500836 Sb\n0.239469 0.212051 0.957176 O\n0.286481 0.660018 0.562727 O\n0.786746 0.840048 0.062774 O\n0.739551 0.288323 0.457219 O\n0.350849 0.712648 0.939018 O\n0.201329 0.236290 0.547436 O\n0.701536 0.263542 0.047549 O\n0.850631 0.787393 0.439050 O\n0.368210 0.975331 0.222657 O\n0.066953 0.449901 0.269661 O\n0.567187 0.049982 0.769503 O\n0.868365 0.524642 0.722851 O\n",
"nsites": 20,
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"elements": [
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"La",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-K-La-O-Sb",
"density": 5.961754476297997,
"density_atomic": 0.06554854909038205,
"volume": 305.11735618164283,
"volume_molar": 9.187298336224547,
"formula_full": "K2 La2 Eu2 Sb2 O12",
"formula_reduced": "KLaEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -155.00750415,
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{
"id": "mp-977140",
"created_at": "2022-09-04T14:43:21.107364Z",
"structure_string": "Na1 Ta3\n1.0\n0.000000 3.343881 3.343881\n3.343881 0.000000 3.343881\n3.343881 3.343881 0.000000\nNa Ta\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Ta\n0.250000 0.250000 0.250000 Ta\n0.500000 0.500000 0.500000 Ta\n",
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"elements": [
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"formula_full": "Na1 Ta3",
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"energy": -33.69072806,
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{
"id": "mp-676516",
"created_at": "2022-09-04T14:43:21.050015Z",
"structure_string": "Pr2 Pb17 Se20\n1.0\n2.204105 9.556378 0.000000\n-2.204105 9.556378 0.000000\n0.000000 6.031015 28.549340\nPr Pb Se\n2 17 20\ndirect\n0.403401 0.403401 0.903238 Pr\n0.596599 0.596599 0.096762 Pr\n0.698043 0.698043 0.949436 Pb\n0.202954 0.202954 0.201033 Pb\n0.301957 0.301957 0.050564 Pb\n0.801172 0.801172 0.297885 Pb\n0.905178 0.905178 0.144651 Pb\n0.398208 0.398208 0.401762 Pb\n0.497326 0.497326 0.252128 Pb\n0.000000 0.000000 0.500000 Pb\n0.101073 0.101073 0.350638 Pb\n0.701081 0.701081 0.448524 Pb\n0.601792 0.601792 0.598238 Pb\n0.198828 0.198828 0.702115 Pb\n0.298919 0.298919 0.551476 Pb\n0.898927 0.898927 0.649362 Pb\n0.797046 0.797046 0.798967 Pb\n0.502674 0.502674 0.747872 Pb\n0.094822 0.094822 0.855349 Pb\n0.548860 0.548860 0.920682 Se\n0.151874 0.151874 0.029652 Se\n0.745008 0.745008 0.122935 Se\n0.848126 0.848126 0.970348 Se\n0.451140 0.451140 0.079318 Se\n0.346806 0.346806 0.228468 Se\n0.951554 0.951554 0.323329 Se\n0.053314 0.053314 0.169903 Se\n0.549611 0.549611 0.424816 Se\n0.648704 0.648704 0.274288 Se\n0.248219 0.248219 0.377307 Se\n0.148622 0.148622 0.526550 Se\n0.851378 0.851378 0.473450 Se\n0.751781 0.751781 0.622693 Se\n0.450389 0.450389 0.575184 Se\n0.351296 0.351296 0.725712 Se\n0.048446 0.048446 0.676671 Se\n0.946686 0.946686 0.830097 Se\n0.653194 0.653194 0.771532 Se\n0.254992 0.254992 0.877065 Se\n",
"nsites": 39,
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"elements": [
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],
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"density": 7.432849065924865,
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"volume": 1202.6843728555973,
"volume_molar": 18.571114315868538,
"formula_full": "Pr2 Pb17 Se20",
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"energy": -179.97925352,
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"spacegroup": 12
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{
"id": "mp-1182213",
"created_at": "2022-09-04T14:43:21.056687Z",
"structure_string": "Ca4 Al8 Si8 O48\n1.0\n10.596408 0.000000 0.000000\n0.000000 9.359688 0.000000\n0.000000 0.005222 10.303620\nCa Al Si O\n4 8 8 48\ndirect\n0.432565 0.719524 0.978785 Ca\n0.932565 0.280476 0.021215 Ca\n0.569151 0.265955 0.517432 Ca\n0.069151 0.734045 0.482568 Ca\n0.367644 0.069920 0.085397 Al\n0.867644 0.930080 0.914603 Al\n0.622662 0.920294 0.414737 Al\n0.122662 0.079706 0.585263 Al\n0.667353 0.567334 0.117748 Al\n0.167353 0.432666 0.882252 Al\n0.338372 0.428805 0.381900 Al\n0.838372 0.571195 0.618100 Al\n0.389845 0.412615 0.073359 Si\n0.889845 0.587385 0.926641 Si\n0.618831 0.576964 0.425895 Si\n0.118831 0.423036 0.574105 Si\n0.637030 0.914558 0.095918 Si\n0.137030 0.085442 0.904082 Si\n0.352819 0.078463 0.401056 Si\n0.852819 0.921537 0.598944 Si\n0.333587 0.045198 0.249287 O\n0.833587 0.954802 0.750713 O\n0.651667 0.942183 0.249323 O\n0.151667 0.057817 0.750677 O\n0.406559 0.245369 0.044812 O\n0.906559 0.754631 0.955188 O\n0.594997 0.743155 0.456299 O\n0.094997 0.256845 0.543701 O\n0.329412 0.447646 0.214939 O\n0.829412 0.552354 0.785061 O\n0.680339 0.547099 0.284050 O\n0.180339 0.452901 0.715950 O\n0.137150 0.257883 0.938455 O\n0.637150 0.742117 0.061545 O\n0.860393 0.748906 0.566505 O\n0.360393 0.251094 0.433495 O\n0.492338 0.950790 0.042451 O\n0.992338 0.049210 0.957549 O\n0.496330 0.037086 0.454117 O\n0.996330 0.962914 0.545883 O\n0.245329 0.003022 0.986426 O\n0.745329 0.996978 0.013574 O\n0.742109 0.997696 0.512825 O\n0.242109 0.002304 0.487175 O\n0.302715 0.500476 0.963202 O\n0.802715 0.499524 0.036798 O\n0.707151 0.493751 0.537209 O\n0.207151 0.506249 0.462791 O\n0.523040 0.500916 0.056019 O\n0.023040 0.499084 0.943981 O\n0.487354 0.484081 0.442466 O\n0.987354 0.515919 0.557534 O\n0.440502 0.187894 0.733285 O\n0.940502 0.812106 0.266715 O\n0.560886 0.678517 0.741492 O\n0.060886 0.321483 0.258508 O\n0.482141 0.580326 0.737610 O\n0.982141 0.419674 0.262390 O\n0.672268 0.322908 0.789325 O\n0.172268 0.677092 0.210675 O\n0.317447 0.828253 0.738946 O\n0.817447 0.171747 0.261054 O\n0.499846 0.078359 0.760414 O\n0.999846 0.921641 0.239586 O\n0.206953 0.741403 0.112610 O\n0.706953 0.258597 0.887390 O\n0.776318 0.238079 0.355377 O\n0.276318 0.761921 0.644623 O\n",
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"formula_full": "Ca4 Al8 Si8 O48",
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},
{
"id": "mp-1221027",
"created_at": "2022-09-04T14:43:21.056687Z",
"structure_string": "Na2 Ni4 H6 Se4 O20\n1.0\n-0.000449 -6.386343 0.000594\n-4.048087 3.193419 -5.730551\n8.153576 0.000925 -3.766804\nNa Ni H Se O\n2 4 6 4 20\ndirect\n0.250716 0.501443 0.749498 Na\n0.750723 0.501455 0.249497 Na\n0.751739 0.999782 0.746835 Ni\n0.747960 0.000058 0.247007 Ni\n0.251747 0.999938 0.246874 Ni\n0.247946 0.000011 0.747004 Ni\n0.391286 0.782560 0.074498 H\n0.891368 0.782544 0.574477 H\n0.113298 0.226485 0.420287 H\n0.613306 0.226465 0.920270 H\n0.006053 0.012093 0.490011 H\n0.506076 0.012090 0.990018 H\n0.146933 0.293754 0.057853 Se\n0.646933 0.293758 0.557868 Se\n0.353961 0.707957 0.439733 Se\n0.853990 0.707958 0.939749 Se\n0.461957 0.924014 0.109054 O\n0.961995 0.923992 0.609044 O\n0.041936 0.083955 0.387430 O\n0.542022 0.083932 0.887417 O\n0.257437 0.514829 0.021239 O\n0.757441 0.514838 0.521241 O\n0.243233 0.486432 0.476254 O\n0.743235 0.486431 0.976257 O\n0.070186 0.140545 0.885422 O\n0.570320 0.140571 0.385430 O\n0.429813 0.859512 0.613105 O\n0.929671 0.859534 0.113110 O\n0.409966 0.251359 0.653940 O\n0.909899 0.251288 0.153901 O\n0.841502 0.251208 0.653931 O\n0.341536 0.251336 0.153964 O\n0.091589 0.750959 0.844436 O\n0.591647 0.751043 0.344462 O\n0.659288 0.750942 0.844457 O\n0.159295 0.750923 0.344426 O\n",
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"elements": [
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],
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"formula_full": "Na2 Ni4 H6 Se4 O20",
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"spacegroup": 8
},
{
"id": "mp-1195989",
"created_at": "2022-09-04T14:43:21.063661Z",
"structure_string": "Tm6 Si22 Pt46\n1.0\n0.000000 8.501139 8.501139\n8.501139 0.000000 8.501139\n8.501139 8.501139 0.000000\nTm Si Pt\n6 22 46\ndirect\n0.000000 0.000000 0.500000 Tm\n0.500000 0.000000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 0.000000 0.000000 Tm\n0.827713 0.827713 0.172287 Si\n0.172287 0.827713 0.172287 Si\n0.827713 0.172287 0.172287 Si\n0.172287 0.172287 0.827713 Si\n0.827713 0.172287 0.827713 Si\n0.172287 0.827713 0.827713 Si\n0.834831 0.834831 0.495508 Si\n0.834831 0.495508 0.834831 Si\n0.495508 0.834831 0.834831 Si\n0.834831 0.834831 0.834831 Si\n0.165169 0.165169 0.504492 Si\n0.165169 0.504492 0.165169 Si\n0.504492 0.165169 0.165169 Si\n0.165169 0.165169 0.165169 Si\n0.606540 0.606540 0.180379 Si\n0.606540 0.180379 0.606540 Si\n0.180379 0.606540 0.606540 Si\n0.606540 0.606540 0.606540 Si\n0.393460 0.393460 0.819621 Si\n0.393460 0.819621 0.393460 Si\n0.819621 0.393460 0.393460 Si\n0.393460 0.393460 0.393460 Si\n0.917291 0.917291 0.248128 Pt\n0.917291 0.248128 0.917291 Pt\n0.248128 0.917291 0.917291 Pt\n0.917291 0.917291 0.917291 Pt\n0.082709 0.082709 0.751872 Pt\n0.082709 0.751872 0.082709 Pt\n0.751872 0.082709 0.082709 Pt\n0.082709 0.082709 0.082709 Pt\n0.691939 0.691939 0.924183 Pt\n0.691939 0.924183 0.691939 Pt\n0.924183 0.691939 0.691939 Pt\n0.691939 0.691939 0.691939 Pt\n0.308061 0.308061 0.075817 Pt\n0.308061 0.075817 0.308061 Pt\n0.075817 0.308061 0.308061 Pt\n0.308061 0.308061 0.308061 Pt\n0.625027 0.625027 0.374973 Pt\n0.374973 0.625027 0.374973 Pt\n0.625027 0.374973 0.374973 Pt\n0.374973 0.374973 0.625027 Pt\n0.625027 0.374973 0.625027 Pt\n0.374973 0.625027 0.625027 Pt\n0.747848 0.082151 0.422154 Pt\n0.747848 0.747848 0.422154 Pt\n0.082151 0.747848 0.422154 Pt\n0.747848 0.422154 0.082151 Pt\n0.082151 0.422154 0.747848 Pt\n0.747848 0.422154 0.747848 Pt\n0.422154 0.747848 0.747848 Pt\n0.422154 0.082151 0.747848 Pt\n0.422154 0.747848 0.082151 Pt\n0.082151 0.747848 0.747848 Pt\n0.747848 0.747848 0.082151 Pt\n0.747848 0.082151 0.747848 Pt\n0.252152 0.917849 0.577846 Pt\n0.252152 0.252152 0.577846 Pt\n0.917849 0.252152 0.577846 Pt\n0.252152 0.577846 0.917849 Pt\n0.917849 0.577846 0.252152 Pt\n0.252152 0.577846 0.252152 Pt\n0.577846 0.252152 0.252152 Pt\n0.577846 0.917849 0.252152 Pt\n0.577846 0.252152 0.917849 Pt\n0.917849 0.252152 0.252152 Pt\n0.252152 0.252152 0.917849 Pt\n0.252152 0.917849 0.252152 Pt\n",
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],
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"density": 14.332196912691003,
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"volume": 1228.7438226663264,
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"formula_full": "Tm6 Si22 Pt46",
"formula_reduced": "Tm3Si11Pt23",
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"updated_at": "2021-11-28T01:36:12.898000Z",
"spacegroup": 225
}
]
}