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{
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{
"id": "mp-642331",
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"structure_string": "Ca19 In8 N7\n1.0\n0.000000 7.382466 7.382466\n7.382466 0.000000 7.382466\n7.382466 7.382466 0.000000\nCa In N\n19 8 7\ndirect\n0.172996 0.500000 0.827004 Ca\n0.500000 0.827004 0.172996 Ca\n0.827004 0.172996 0.500000 Ca\n0.166548 0.833452 0.166548 Ca\n0.827004 0.500000 0.172996 Ca\n0.172996 0.827004 0.500000 Ca\n0.166548 0.166548 0.833452 Ca\n0.172996 0.500000 0.500000 Ca\n0.833452 0.833452 0.166548 Ca\n0.833452 0.166548 0.833452 Ca\n0.500000 0.827004 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.172996 Ca\n0.166548 0.833452 0.833452 Ca\n0.500000 0.172996 0.827004 Ca\n0.500000 0.172996 0.500000 Ca\n0.827004 0.500000 0.500000 Ca\n0.833452 0.166548 0.166548 Ca\n0.500000 0.500000 0.827004 Ca\n0.174739 0.174739 0.475782 In\n0.825261 0.524218 0.825261 In\n0.475782 0.174739 0.174739 In\n0.174739 0.475782 0.174739 In\n0.524218 0.825261 0.825261 In\n0.174739 0.174739 0.174739 In\n0.825261 0.825261 0.825261 In\n0.825261 0.825261 0.524218 In\n0.673761 0.326239 0.673761 N\n0.673761 0.326239 0.326239 N\n0.326239 0.673761 0.673761 N\n0.326239 0.673761 0.326239 N\n0.326239 0.326239 0.673761 N\n0.673761 0.673761 0.326239 N\n0.000000 0.000000 0.000000 N\n",
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{
"id": "mp-554951",
"created_at": "2022-09-04T14:41:49.110223Z",
"structure_string": "Ga2 H40 C4 S4 N2 O28\n1.0\n10.629892 0.000000 0.000000\n0.000000 6.511581 0.000000\n0.000000 4.494745 11.625785\nGa H C S N O\n2 40 4 4 2 28\ndirect\n0.745322 0.507812 0.500901 Ga\n0.254678 0.507812 0.000901 Ga\n0.197753 0.757847 0.504959 H\n0.067390 0.499351 0.142379 H\n0.271855 0.080102 0.119445 H\n0.802247 0.757847 0.004959 H\n0.412672 0.187288 0.096231 H\n0.222278 0.329033 0.841168 H\n0.283420 0.685571 0.158360 H\n0.932610 0.499351 0.642379 H\n0.683584 0.179263 0.878348 H\n0.693734 0.097750 0.084374 H\n0.850408 0.136430 0.880341 H\n0.787732 0.359347 0.917033 H\n0.447440 0.743869 0.886747 H\n0.252562 0.708144 0.648642 H\n0.587328 0.187288 0.596231 H\n0.728145 0.080102 0.619445 H\n0.404126 0.518199 0.173114 H\n0.316416 0.179263 0.378348 H\n0.639278 0.800485 0.030088 H\n0.777722 0.329033 0.341168 H\n0.149592 0.136430 0.380341 H\n0.562556 0.515584 0.357618 H\n0.747438 0.708144 0.148642 H\n0.850039 0.044194 0.084238 H\n0.105698 0.504068 0.824556 H\n0.061113 0.267520 0.115530 H\n0.894302 0.504068 0.324556 H\n0.231072 0.933880 0.884438 H\n0.595874 0.518199 0.673114 H\n0.552560 0.743869 0.386747 H\n0.768928 0.933880 0.384438 H\n0.149961 0.044194 0.584238 H\n0.360722 0.800485 0.530088 H\n0.306266 0.097750 0.584374 H\n0.212268 0.359347 0.417033 H\n0.906772 0.817109 0.404940 H\n0.437444 0.515584 0.857618 H\n0.938887 0.267520 0.615530 H\n0.093228 0.817109 0.904940 H\n0.716580 0.685571 0.658360 H\n0.736062 0.809559 0.057571 C\n0.263938 0.809559 0.557571 C\n0.772111 0.190735 0.920510 C\n0.227889 0.190735 0.420510 C\n0.064502 0.834027 0.234713 S\n0.571547 0.175710 0.263646 S\n0.428453 0.175710 0.763646 S\n0.935498 0.834027 0.734713 S\n0.235506 0.042037 0.543271 N\n0.764494 0.042037 0.043271 N\n0.181645 0.806039 0.937571 O\n0.000604 0.028243 0.147394 O\n0.176252 0.425251 0.876021 O\n0.797630 0.846900 0.708600 O\n0.323133 0.204618 0.066473 O\n0.823748 0.425251 0.376021 O\n0.988592 0.625196 0.728034 O\n0.555061 0.164790 0.146473 O\n0.676867 0.204618 0.566473 O\n0.478280 0.391541 0.762814 O\n0.044003 0.835810 0.352008 O\n0.202370 0.846900 0.208600 O\n0.818355 0.806039 0.437571 O\n0.495269 0.991015 0.851201 O\n0.710121 0.162510 0.289909 O\n0.289879 0.162510 0.789909 O\n0.415765 0.586196 0.914378 O\n0.999396 0.028243 0.647394 O\n0.521720 0.391541 0.262814 O\n0.096939 0.421818 0.090594 O\n0.955997 0.835810 0.852008 O\n0.664390 0.602859 0.620269 O\n0.504731 0.991015 0.351201 O\n0.335610 0.602859 0.120269 O\n0.903061 0.421818 0.590594 O\n0.444939 0.164790 0.646473 O\n0.584235 0.586196 0.414378 O\n0.011408 0.625196 0.228034 O\n",
"nsites": 80,
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"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-S",
"density": 1.716989824109019,
"density_atomic": 0.0994151107100825,
"volume": 804.7066429699862,
"volume_molar": 6.057570843090402,
"formula_full": "Ga2 H40 C4 S4 N2 O28",
"formula_reduced": "GaH20C2S2NO14",
"formula_anonymous": "ABC2D2E14F20",
"energy": -448.06300682000006,
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"spacegroup": 7
},
{
"id": "mp-1097466",
"created_at": "2022-09-04T14:42:18.121365Z",
"structure_string": "Mn1 Nb1 Tc2\n1.0\n-4.831211 5.423464 7.677984\n4.831211 -5.423464 7.677984\n4.831211 5.423464 -7.677984\nMn Nb Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Nb\n0.000000 0.271449 0.271449 Tc\n0.000000 0.728551 0.728551 Tc\n",
"nsites": 4,
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],
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"density": 0.7095305891390034,
"density_atomic": 0.00497072835518264,
"volume": 804.7110431672397,
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"formula_full": "Mn1 Nb1 Tc2",
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"updated_at": "2021-11-28T01:35:46.619000Z",
"spacegroup": 71
},
{
"id": "mp-1093933",
"created_at": "2022-09-04T14:43:12.117915Z",
"structure_string": "Zr2 Fe1 Tc1\n1.0\n-4.500709 5.626246 7.945298\n4.500709 -5.626246 7.945298\n4.500709 5.626246 -7.945298\nZr Fe Tc\n2 1 1\ndirect\n0.000000 0.249869 0.249869 Zr\n0.000000 0.750131 0.750131 Zr\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
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"elements": [
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"Fe",
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],
"chemical_system": "Fe-Tc-Zr",
"density": 0.6939003265221457,
"density_atomic": 0.00497038646795552,
"volume": 804.766395085839,
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"formula_full": "Zr2 Fe1 Tc1",
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},
{
"id": "mp-1043526",
"created_at": "2022-09-04T14:42:26.525025Z",
"structure_string": "Mg4 Cr4 Si16 O40\n1.0\n7.344174 0.000000 0.000000\n0.000000 7.344174 0.000000\n0.000000 0.000000 14.920639\nMg Cr Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.570582 Cr\n0.000000 0.500000 0.929418 Cr\n0.000000 0.500000 0.429418 Cr\n0.500000 0.000000 0.070582 Cr\n0.161819 0.241738 0.644785 Si\n0.838181 0.758262 0.644785 Si\n0.241738 0.161819 0.855215 Si\n0.741738 0.338181 0.644785 Si\n0.258262 0.661819 0.644785 Si\n0.338181 0.741738 0.855215 Si\n0.661819 0.258262 0.855215 Si\n0.758262 0.838181 0.855215 Si\n0.338181 0.258262 0.355215 Si\n0.661819 0.741738 0.355215 Si\n0.258262 0.338181 0.144785 Si\n0.758262 0.161819 0.355215 Si\n0.241738 0.838181 0.355215 Si\n0.161819 0.758262 0.144785 Si\n0.838181 0.241738 0.144785 Si\n0.741738 0.661819 0.144785 Si\n0.231249 0.087212 0.575614 O\n0.768751 0.912788 0.575614 O\n0.087212 0.231249 0.924386 O\n0.587212 0.268751 0.575614 O\n0.412788 0.731249 0.575614 O\n0.268751 0.587212 0.924386 O\n0.731249 0.412788 0.924386 O\n0.912788 0.768751 0.924386 O\n0.268751 0.412788 0.424386 O\n0.731249 0.587212 0.424386 O\n0.412788 0.268751 0.075614 O\n0.912788 0.231249 0.424386 O\n0.087212 0.768751 0.424386 O\n0.231249 0.912788 0.075614 O\n0.768751 0.087212 0.075614 O\n0.251626 0.057384 0.374952 O\n0.587212 0.731249 0.075614 O\n0.751626 0.557384 0.625048 O\n0.442616 0.248374 0.874952 O\n0.942616 0.251626 0.625048 O\n0.057384 0.748374 0.625048 O\n0.251626 0.942616 0.874952 O\n0.748374 0.057384 0.874952 O\n0.557384 0.751626 0.874952 O\n0.696273 0.696273 0.250000 O\n0.803727 0.196273 0.250000 O\n0.196273 0.803727 0.250000 O\n0.303727 0.303727 0.250000 O\n0.803727 0.803727 0.750000 O\n0.696273 0.303727 0.750000 O\n0.303727 0.696273 0.750000 O\n0.196273 0.196273 0.750000 O\n0.942616 0.748374 0.125048 O\n0.751626 0.442616 0.125048 O\n0.248374 0.557384 0.125048 O\n0.442616 0.751626 0.374952 O\n0.557384 0.248374 0.374952 O\n0.057384 0.251626 0.125048 O\n0.748374 0.942616 0.374952 O\n0.248374 0.442616 0.625048 O\n",
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"volume": 804.7728904685812,
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"formula_full": "Mg4 Cr4 Si16 O40",
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"spacegroup": 130
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{
"id": "mp-761075",
"created_at": "2022-09-04T14:41:03.876898Z",
"structure_string": "Ni4 P16 O44\n1.0\n9.172254 0.000000 0.000000\n-0.147437 9.204667 0.000000\n-3.338365 -3.531849 9.532376\nNi P O\n4 16 44\ndirect\n0.755364 0.781718 0.018217 Ni\n0.269683 0.728591 0.495963 Ni\n0.730317 0.271409 0.504037 Ni\n0.244636 0.218282 0.981783 Ni\n0.941049 0.592133 0.227704 P\n0.762035 0.917386 0.555714 P\n0.934713 0.250409 0.073046 P\n0.409079 0.773244 0.086429 P\n0.739689 0.572815 0.390544 P\n0.590148 0.900743 0.756840 P\n0.912831 0.108504 0.285299 P\n0.408314 0.550264 0.245176 P\n0.591686 0.449736 0.754824 P\n0.087169 0.891496 0.714701 P\n0.409852 0.099257 0.243160 P\n0.260311 0.427185 0.609456 P\n0.590921 0.226756 0.913571 P\n0.065287 0.749591 0.926954 P\n0.237965 0.082614 0.444286 P\n0.058951 0.407867 0.772296 P\n0.997359 0.821731 0.036884 O\n0.790084 0.979921 0.187076 O\n0.936224 0.970104 0.651442 O\n0.812425 0.647123 0.137923 O\n0.979153 0.430464 0.131306 O\n0.530667 0.760767 0.023066 O\n0.760371 0.758426 0.435621 O\n0.432556 0.916524 0.224507 O\n0.871719 0.525289 0.325810 O\n0.678410 0.863160 0.642064 O\n0.987596 0.194656 0.202116 O\n0.750827 0.224161 0.028019 O\n0.701967 0.908483 0.893735 O\n0.587629 0.519471 0.256977 O\n0.371351 0.631395 0.125609 O\n0.303588 0.964551 0.502315 O\n0.746114 0.511019 0.502732 O\n0.888799 0.233341 0.403537 O\n0.416291 0.664983 0.383194 O\n0.440069 0.798831 0.688165 O\n0.907620 0.311319 0.686775 O\n0.695401 0.598741 0.825074 O\n0.304599 0.401259 0.174926 O\n0.092380 0.688681 0.313225 O\n0.559931 0.201169 0.311835 O\n0.583709 0.335017 0.616806 O\n0.111201 0.766659 0.596463 O\n0.253886 0.488981 0.497268 O\n0.696412 0.035449 0.497685 O\n0.628649 0.368605 0.874391 O\n0.412371 0.480529 0.743023 O\n0.298033 0.091517 0.106265 O\n0.249173 0.775839 0.971981 O\n0.012404 0.805344 0.797884 O\n0.321590 0.136840 0.357936 O\n0.128281 0.474711 0.674190 O\n0.567444 0.083476 0.775493 O\n0.239629 0.241574 0.564379 O\n0.469333 0.239233 0.976934 O\n0.020847 0.569536 0.868694 O\n0.187575 0.352877 0.862077 O\n0.063776 0.029896 0.348558 O\n0.209916 0.020079 0.812924 O\n0.002641 0.178269 0.963116 O\n",
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"formula_full": "Ni4 P16 O44",
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{
"id": "mp-1213412",
"created_at": "2022-09-04T14:41:02.571181Z",
"structure_string": "Gd16 Si8 Ni8 Bi4\n1.0\n0.000000 -4.215452 0.000000\n-11.336475 0.000000 0.000000\n0.000000 0.000000 -16.841672\nGd Si Ni Bi\n16 8 8 4\ndirect\n0.750000 0.803053 0.188291 Gd\n0.250000 0.196947 0.811709 Gd\n0.250000 0.696947 0.688291 Gd\n0.750000 0.303053 0.311709 Gd\n0.750000 0.953320 0.396974 Gd\n0.250000 0.046680 0.603026 Gd\n0.250000 0.546680 0.896974 Gd\n0.750000 0.453320 0.103026 Gd\n0.750000 0.941322 0.777606 Gd\n0.250000 0.058678 0.222394 Gd\n0.250000 0.558678 0.277606 Gd\n0.750000 0.441322 0.722394 Gd\n0.750000 0.814278 0.968748 Gd\n0.250000 0.185722 0.031252 Gd\n0.250000 0.685722 0.468748 Gd\n0.750000 0.314278 0.531252 Gd\n0.750000 0.683421 0.814197 Si\n0.250000 0.316579 0.185803 Si\n0.250000 0.816579 0.314197 Si\n0.750000 0.183421 0.685803 Si\n0.750000 0.520817 0.408188 Si\n0.250000 0.479183 0.591812 Si\n0.250000 0.979183 0.908188 Si\n0.750000 0.020817 0.091812 Si\n0.750000 0.562644 0.560081 Ni\n0.250000 0.437356 0.439919 Ni\n0.250000 0.937356 0.060081 Ni\n0.750000 0.062644 0.939919 Ni\n0.750000 0.711194 0.346397 Ni\n0.250000 0.288806 0.653603 Ni\n0.250000 0.788806 0.846397 Ni\n0.750000 0.211194 0.153603 Ni\n0.750000 0.836700 0.578050 Bi\n0.250000 0.163300 0.421950 Bi\n0.250000 0.663300 0.078050 Bi\n0.750000 0.336700 0.921950 Bi\n",
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