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{
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"results": [
{
"id": "mp-20261",
"created_at": "2022-09-04T14:39:31.559818Z",
"structure_string": "Mn1 Ga2 Se4\n1.0\n-2.858100 2.858100 5.485727\n2.858100 -2.858100 5.485727\n2.858100 2.858100 -5.485727\nMn Ga Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.400393 0.886889 0.019392 Se\n0.113111 0.132504 0.513504 Se\n0.618999 0.599607 0.486496 Se\n0.867496 0.381001 0.980608 Se\n",
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"density": 4.72673219358566,
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"volume": 179.24581396655387,
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"formula_full": "Mn1 Ga2 Se4",
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{
"id": "mp-16964",
"created_at": "2022-09-04T14:39:42.293844Z",
"structure_string": "Si12 O24\n1.0\n7.032264 -8.844158 0.000000\n7.032264 8.844158 0.000000\n0.000000 0.000000 5.119372\nSi O\n12 24\ndirect\n0.416778 0.994718 0.509208 Si\n0.583222 0.005282 0.009208 Si\n0.005282 0.583222 0.509208 Si\n0.994718 0.416778 0.009208 Si\n0.656412 0.753589 0.084560 Si\n0.343588 0.246411 0.584560 Si\n0.246411 0.343588 0.084560 Si\n0.753589 0.656412 0.584560 Si\n0.274180 0.725820 0.607883 Si\n0.725820 0.274180 0.107883 Si\n0.377355 0.622645 0.107408 Si\n0.622645 0.377355 0.607408 Si\n0.350061 0.107222 0.524801 O\n0.649939 0.892778 0.024801 O\n0.892778 0.649939 0.524801 O\n0.107222 0.350061 0.024801 O\n0.522555 0.663537 0.059005 O\n0.477445 0.336463 0.559005 O\n0.336463 0.477445 0.059005 O\n0.663537 0.522555 0.559005 O\n0.306321 0.693679 0.905539 O\n0.693679 0.306321 0.405539 O\n0.314939 0.871389 0.565318 O\n0.685061 0.128611 0.065318 O\n0.654542 0.345458 0.905796 O\n0.345458 0.654542 0.405796 O\n0.987613 0.472000 0.717851 O\n0.012387 0.528000 0.217851 O\n0.528000 0.012387 0.717851 O\n0.472000 0.987613 0.217851 O\n0.747139 0.710144 0.877343 O\n0.252861 0.289856 0.377343 O\n0.289856 0.252861 0.877343 O\n0.710144 0.747139 0.377343 O\n0.871389 0.314939 0.065318 O\n0.128611 0.685061 0.565318 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "O-Si",
"density": 1.880152194817279,
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"volume": 636.7930918422952,
"volume_molar": 10.652382316860859,
"formula_full": "Si12 O24",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -301.19685566,
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"spacegroup": 36
},
{
"id": "mp-1202475",
"created_at": "2022-09-04T14:39:34.577140Z",
"structure_string": "Ag2 H48 C18 S6 N12 Cl2 O8\n1.0\n10.036843 0.000000 0.000000\n-1.058948 10.236707 0.000000\n-2.988439 -0.476201 10.505488\nAg H C S N Cl O\n2 48 18 6 12 2 8\ndirect\n0.533361 0.152745 0.451142 Ag\n0.466639 0.847255 0.548858 Ag\n0.746808 0.886358 0.735680 H\n0.253192 0.113642 0.264320 H\n0.255957 0.278854 0.715753 H\n0.744043 0.721146 0.284247 H\n0.590539 0.119473 0.223424 H\n0.409461 0.880527 0.776576 H\n0.921142 0.203701 0.808320 H\n0.078858 0.796299 0.191680 H\n0.478524 0.505057 0.607896 H\n0.521476 0.494943 0.392104 H\n0.845175 0.329283 0.139999 H\n0.154825 0.670717 0.860001 H\n0.002638 0.015440 0.898586 H\n0.997362 0.984560 0.101414 H\n0.006161 0.030130 0.737578 H\n0.993839 0.969870 0.262422 H\n0.980050 0.872014 0.798609 H\n0.019950 0.127986 0.201391 H\n0.826837 0.394615 0.832127 H\n0.173163 0.605385 0.167873 H\n0.654177 0.314666 0.774045 H\n0.345823 0.685334 0.225955 H\n0.750703 0.360696 0.664482 H\n0.249297 0.639304 0.335518 H\n0.167599 0.072194 0.640503 H\n0.832401 0.927806 0.359497 H\n0.236603 0.087681 0.507861 H\n0.763397 0.912319 0.492139 H\n0.077470 0.154244 0.504952 H\n0.922530 0.845756 0.495048 H\n0.500694 0.552089 0.817200 H\n0.499306 0.447911 0.182800 H\n0.462505 0.382707 0.838231 H\n0.537495 0.617293 0.161769 H\n0.324433 0.483458 0.794332 H\n0.675567 0.516542 0.205668 H\n0.536102 0.124962 0.005506 H\n0.463898 0.875038 0.994494 H\n0.717890 0.119853 0.025021 H\n0.282110 0.880147 0.974979 H\n0.645600 0.272883 0.015579 H\n0.354400 0.727117 0.984421 H\n0.936417 0.503087 0.338816 H\n0.063583 0.496913 0.661184 H\n0.021819 0.365563 0.403851 H\n0.978181 0.634437 0.596149 H\n0.049925 0.431585 0.262333 H\n0.950075 0.568415 0.737667 H\n0.740115 0.081503 0.744524 C\n0.259885 0.918497 0.255476 C\n0.956869 0.973421 0.801120 C\n0.043131 0.026579 0.198880 C\n0.758590 0.324229 0.760106 C\n0.241410 0.675771 0.239894 C\n0.343341 0.339174 0.575052 C\n0.656659 0.660826 0.424948 C\n0.181112 0.137043 0.565218 C\n0.818888 0.862957 0.434782 C\n0.425844 0.465830 0.780901 C\n0.574156 0.534170 0.219099 C\n0.763663 0.247659 0.276522 C\n0.236337 0.752341 0.723478 C\n0.640246 0.173919 0.052049 C\n0.359754 0.826081 0.947951 C\n0.972719 0.410998 0.315255 C\n0.027281 0.589002 0.684745 C\n0.560061 0.067840 0.687361 S\n0.439939 0.932160 0.312639 S\n0.351852 0.318630 0.420237 S\n0.648148 0.681370 0.579763 S\n0.775557 0.240994 0.435367 S\n0.224443 0.759006 0.564633 S\n0.806657 0.973877 0.760828 N\n0.193343 0.026123 0.239172 N\n0.814934 0.198877 0.775006 N\n0.185066 0.801123 0.224994 N\n0.262231 0.257261 0.626006 N\n0.737769 0.742739 0.373994 N\n0.418714 0.441441 0.648006 N\n0.581286 0.558559 0.351994 N\n0.658755 0.177539 0.188567 N\n0.341245 0.822461 0.811433 N\n0.859610 0.321897 0.235439 N\n0.140390 0.678103 0.764561 N\n0.819379 0.676062 0.012120 Cl\n0.180621 0.323938 0.987880 Cl\n0.859229 0.728792 0.145915 O\n0.140771 0.271208 0.854085 O\n0.776312 0.535915 0.009423 O\n0.223688 0.464085 0.990577 O\n0.940974 0.699619 0.963067 O\n0.059026 0.300381 0.036933 O\n0.704777 0.742394 0.936811 O\n0.295223 0.257606 0.063189 O\n",
"nsites": 96,
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"elements": [
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"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Ag-C-Cl-H-N-O-S",
"density": 1.5994691607548883,
"density_atomic": 0.08894009691203139,
"volume": 1079.3781807428363,
"volume_molar": 6.771007643443834,
"formula_full": "Ag2 H48 C18 S6 N12 Cl2 O8",
"formula_reduced": "AgH24C9S3N6ClO4",
"formula_anonymous": "ABC3D4E6F9G24",
"energy": -532.4970723399999,
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"total_magnetization": 9.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.639000Z",
"spacegroup": 2
},
{
"id": "mp-1196587",
"created_at": "2022-09-04T14:39:31.606154Z",
"structure_string": "U4 V4 Cu4 O40\n1.0\n0.000000 8.234186 0.000000\n-0.193385 0.000000 9.763664\n10.408960 0.000000 -2.640489\nU V Cu O\n4 4 4 40\ndirect\n0.517212 0.995703 0.678768 U\n0.017212 0.004297 0.821232 U\n0.482788 0.004297 0.321232 U\n0.982788 0.995703 0.178768 U\n0.359842 0.910863 0.939663 V\n0.859842 0.089137 0.560337 V\n0.640158 0.089137 0.060337 V\n0.140158 0.910863 0.439663 V\n0.537534 0.566920 0.900426 Cu\n0.037534 0.433080 0.599574 Cu\n0.462466 0.433080 0.099574 Cu\n0.962466 0.566920 0.400426 Cu\n0.289969 0.933873 0.783386 O\n0.789969 0.066127 0.716614 O\n0.710031 0.066127 0.216614 O\n0.210031 0.933873 0.283386 O\n0.959037 0.818658 0.767891 O\n0.459037 0.181342 0.732109 O\n0.040963 0.181342 0.232109 O\n0.540963 0.818658 0.267891 O\n0.576918 0.810261 0.629681 O\n0.076918 0.189739 0.870319 O\n0.423082 0.189739 0.370319 O\n0.923082 0.810261 0.129681 O\n0.058218 0.012064 0.604958 O\n0.558218 0.987936 0.895042 O\n0.941782 0.987936 0.395042 O\n0.441782 0.012064 0.104958 O\n0.654264 0.043490 0.499539 O\n0.154264 0.956510 0.000461 O\n0.345736 0.956510 0.500461 O\n0.845736 0.043490 0.999539 O\n0.895318 0.262003 0.574973 O\n0.395318 0.737997 0.925027 O\n0.104682 0.737997 0.425027 O\n0.604682 0.262003 0.074973 O\n0.424056 0.415159 0.928565 O\n0.924056 0.584841 0.571435 O\n0.575944 0.584841 0.071435 O\n0.075944 0.415159 0.428565 O\n0.529766 0.514279 0.715905 O\n0.029766 0.485721 0.784095 O\n0.470234 0.485721 0.284095 O\n0.970234 0.514279 0.215905 O\n0.806358 0.593189 0.882014 O\n0.306358 0.406811 0.617986 O\n0.193642 0.406811 0.117986 O\n0.693642 0.593189 0.382014 O\n0.880745 0.470516 0.836333 O\n0.380745 0.529484 0.663667 O\n0.119255 0.529484 0.163667 O\n0.619255 0.470516 0.336333 O\n",
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"formula_full": "U4 V4 Cu4 O40",
"formula_reduced": "UVCuO10",
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"energy": -363.88059731,
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{
"id": "mp-25053",
"created_at": "2022-09-04T14:39:37.122759Z",
"structure_string": "Sr2 Ni1 Mo1 O6\n1.0\n0.000000 3.989730 3.989730\n3.989730 0.000000 3.989730\n3.989730 3.989730 0.000000\nSr Ni Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Mo\n0.257144 0.742856 0.257144 O\n0.742856 0.742856 0.257144 O\n0.257144 0.257144 0.742856 O\n0.257144 0.742856 0.742856 O\n0.742856 0.257144 0.742856 O\n0.742856 0.257144 0.257144 O\n",
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"volume": 127.01660918318665,
"volume_molar": 7.6491189935905854,
"formula_full": "Sr2 Ni1 Mo1 O6",
"formula_reduced": "Sr2NiMoO6",
"formula_anonymous": "ABC2D6",
"energy": -74.39444802,
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"spacegroup": 225
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{
"id": "mp-9145",
"created_at": "2022-09-04T14:39:34.637491Z",
"structure_string": "Rb4 Sn2 Se6\n1.0\n7.321056 0.000000 0.000000\n3.266784 7.403626 0.000000\n2.884031 1.352395 8.616811\nRb Sn Se\n4 2 6\ndirect\n0.653335 0.462057 0.685788 Rb\n0.346665 0.537943 0.314212 Rb\n0.902977 0.798126 0.881830 Rb\n0.097023 0.201874 0.118170 Rb\n0.638744 0.938547 0.312742 Sn\n0.361256 0.061453 0.687258 Sn\n0.266076 0.961313 0.476068 Se\n0.733924 0.038687 0.523932 Se\n0.373326 0.816789 0.920327 Se\n0.626674 0.183211 0.079673 Se\n0.162659 0.389731 0.719035 Se\n0.837341 0.610269 0.280965 Se\n",
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"formula_full": "Rb4 Sn2 Se6",
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"spacegroup": 2
},
{
"id": "mp-1189352",
"created_at": "2022-09-04T14:39:31.784643Z",
"structure_string": "Zn1 Cu3 H6 Cl2 O6\n1.0\n3.491710 2.015940 4.654183\n-3.491710 2.015940 4.654183\n0.000000 -4.031879 4.654183\nZn Cu H Cl O\n1 3 6 2 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.177611 0.777633 0.777633 H\n0.777633 0.777633 0.177611 H\n0.777633 0.177611 0.777633 H\n0.822389 0.222367 0.222367 H\n0.222367 0.222367 0.822389 H\n0.222367 0.822389 0.222367 H\n0.819613 0.819613 0.819613 Cl\n0.180387 0.180387 0.180387 Cl\n0.356905 0.732623 0.732623 O\n0.732623 0.732623 0.356905 O\n0.732623 0.356905 0.732623 O\n0.643095 0.267377 0.267377 O\n0.267377 0.267377 0.643095 O\n0.267377 0.643095 0.267377 O\n",
"nsites": 18,
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"elements": [
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"H",
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],
"chemical_system": "Cl-Cu-H-O-Zn",
"density": 3.62404006389751,
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"volume": 196.56690649541036,
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"formula_full": "Zn1 Cu3 H6 Cl2 O6",
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"energy": -88.48810685,
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{
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