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{
"id": "mp-727162",
"created_at": "2022-09-04T14:47:17.073031Z",
"structure_string": "Mg8 P8 O32\n1.0\n3.998276 9.428772 0.000000\n-3.998276 9.428772 0.000000\n0.000000 2.610081 8.532827\nMg P O\n8 8 32\ndirect\n0.546293 0.453707 0.250000 Mg\n0.453707 0.546293 0.750000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.578764 0.795100 0.059806 Mg\n0.204900 0.421236 0.440194 Mg\n0.421236 0.204900 0.940194 Mg\n0.795100 0.578764 0.559806 Mg\n0.235689 0.143600 0.265383 P\n0.856400 0.764311 0.234617 P\n0.764311 0.856400 0.734617 P\n0.143600 0.235689 0.765383 P\n0.418602 0.774870 0.415001 P\n0.225130 0.581398 0.084999 P\n0.581398 0.225130 0.584999 P\n0.774870 0.418602 0.915001 P\n0.237497 0.985249 0.370097 O\n0.014751 0.762503 0.129903 O\n0.762503 0.014751 0.629903 O\n0.985249 0.237497 0.870097 O\n0.286995 0.194921 0.370536 O\n0.805079 0.713005 0.129464 O\n0.713005 0.805079 0.629464 O\n0.194921 0.286995 0.870536 O\n0.049408 0.301423 0.207693 O\n0.698577 0.950592 0.292307 O\n0.950592 0.698577 0.792307 O\n0.301423 0.049408 0.707693 O\n0.389678 0.049282 0.129354 O\n0.950718 0.610322 0.370646 O\n0.610322 0.950718 0.870646 O\n0.049282 0.389678 0.629354 O\n0.500370 0.679695 0.264100 O\n0.320305 0.499630 0.235900 O\n0.499630 0.320305 0.735900 O\n0.679695 0.500370 0.764100 O\n0.551672 0.778572 0.458481 O\n0.221428 0.448328 0.041519 O\n0.448328 0.221428 0.541519 O\n0.778572 0.551672 0.958481 O\n0.360495 0.693221 0.551034 O\n0.306779 0.639505 0.948966 O\n0.639505 0.306779 0.448966 O\n0.693221 0.360495 0.051034 O\n0.363974 0.863180 0.962912 O\n0.136820 0.636026 0.537088 O\n0.636026 0.136820 0.037088 O\n0.863180 0.363974 0.462912 O\n",
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"formula_full": "Mg8 P8 O32",
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"spacegroup": 15
},
{
"id": "mp-33797",
"created_at": "2022-09-04T14:47:17.113346Z",
"structure_string": "Sr1 Ru2 O6\n1.0\n-2.735598 2.736951 3.860577\n2.735598 -2.736951 3.860577\n2.735598 2.736951 -3.860577\nSr Ru O\n1 2 6\ndirect\n0.502459 0.500000 0.002459 Sr\n0.249770 0.750458 0.499312 Ru\n0.748855 0.249542 0.499312 Ru\n0.526711 0.025658 0.997757 O\n0.526711 0.528954 0.501052 O\n0.433872 0.000000 0.433872 O\n0.048426 0.500000 0.548426 O\n0.972098 0.974342 0.501052 O\n0.972098 0.471046 0.997757 O\n",
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"formula_full": "Sr1 Ru2 O6",
"formula_reduced": "Sr(RuO3)2",
"formula_anonymous": "AB2C6",
"energy": -65.65468071000001,
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{
"id": "mp-17418",
"created_at": "2022-09-04T14:47:17.123875Z",
"structure_string": "Sm4 Sn4 F28\n1.0\n5.749595 0.000000 0.000000\n0.000000 9.157956 0.000000\n0.000000 5.733645 10.892438\nSm Sn F\n4 4 28\ndirect\n0.757969 0.812343 0.265432 Sm\n0.257969 0.187657 0.234568 Sm\n0.242031 0.187657 0.734568 Sm\n0.742031 0.812343 0.765432 Sm\n0.243993 0.727085 0.542962 Sn\n0.743993 0.272915 0.957038 Sn\n0.756007 0.272915 0.457038 Sn\n0.256007 0.727085 0.042962 Sn\n0.954916 0.716896 0.454789 F\n0.454916 0.283104 0.045211 F\n0.045084 0.283104 0.545211 F\n0.545084 0.716896 0.954789 F\n0.047693 0.708521 0.919897 F\n0.547693 0.291479 0.580103 F\n0.952307 0.291479 0.080103 F\n0.452307 0.708521 0.419897 F\n0.731364 0.518118 0.859677 F\n0.231364 0.481882 0.640323 F\n0.268636 0.481882 0.140323 F\n0.768636 0.518118 0.359677 F\n0.740180 0.027239 0.053540 F\n0.240180 0.972761 0.446460 F\n0.259820 0.972761 0.946460 F\n0.759820 0.027239 0.553540 F\n0.043738 0.744328 0.670282 F\n0.543738 0.255672 0.829718 F\n0.956262 0.255672 0.329718 F\n0.456262 0.744328 0.170282 F\n0.019366 0.269537 0.858741 F\n0.519366 0.730463 0.641259 F\n0.980634 0.730463 0.141259 F\n0.480634 0.269537 0.358741 F\n0.081062 0.969870 0.233285 F\n0.581062 0.030130 0.266715 F\n0.918938 0.030130 0.766715 F\n0.418938 0.969870 0.733285 F\n",
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"formula_full": "Sm4 Sn4 F28",
"formula_reduced": "SmSnF7",
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"energy": -216.74022747,
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},
{
"id": "mp-1226253",
"created_at": "2022-09-04T14:47:17.124427Z",
"structure_string": "Cr4 Si4 W4\n1.0\n2.410766 -4.237838 0.000000\n2.410766 4.237838 0.000000\n0.000000 0.000000 7.666302\nCr Si W\n4 4 4\ndirect\n0.003099 0.996901 0.248066 Cr\n0.003099 0.996901 0.751934 Cr\n0.823858 0.661530 0.000000 Cr\n0.338470 0.176142 0.000000 Cr\n0.826364 0.173636 0.000000 Si\n0.169224 0.336212 0.500000 Si\n0.663788 0.830776 0.500000 Si\n0.168724 0.831276 0.500000 Si\n0.334238 0.665762 0.189819 W\n0.667210 0.332790 0.321776 W\n0.667210 0.332790 0.678224 W\n0.334238 0.665762 0.810181 W\n",
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"elements": [
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"density": 11.190994861789989,
"density_atomic": 0.0766065524672015,
"volume": 156.64456385943888,
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"formula_full": "Cr4 Si4 W4",
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{
"id": "mp-1175947",
"created_at": "2022-09-04T14:47:17.160495Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.918419 0.000000 0.000000\n-2.872005 7.149174 0.000000\n-2.954429 -2.275973 6.831482\nLi Mn Co O\n9 2 5 16\ndirect\n0.509175 0.378518 0.129905 Li\n0.489451 0.870356 0.619219 Li\n0.500113 0.748941 0.249571 Li\n0.497206 0.250415 0.747136 Li\n0.509040 0.128658 0.381395 Li\n0.491855 0.621270 0.867556 Li\n0.500434 0.499485 0.503055 Li\n0.499780 0.000606 0.002595 Li\n0.001285 0.497669 0.498880 Li\n0.995822 0.998921 0.000607 Mn\n0.004122 0.376978 0.127926 Mn\n0.996161 0.872760 0.620871 Co\n0.994573 0.743215 0.256976 Co\n0.001226 0.259690 0.743606 Co\n0.004684 0.132392 0.382315 Co\n0.002682 0.624848 0.866442 Co\n0.216255 0.116796 0.874607 O\n0.231295 0.608430 0.351523 O\n0.228900 0.492367 0.999798 O\n0.231030 0.996049 0.491574 O\n0.218632 0.875241 0.117279 O\n0.240752 0.361619 0.623950 O\n0.224405 0.240666 0.230178 O\n0.226821 0.755298 0.754041 O\n0.768370 0.639391 0.373391 O\n0.781653 0.135055 0.897133 O\n0.767414 0.003500 0.506452 O\n0.779198 0.497224 0.007843 O\n0.765981 0.374017 0.638971 O\n0.772886 0.882796 0.121887 O\n0.768758 0.766576 0.766859 O\n0.780043 0.250251 0.246458 O\n",
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"volume": 289.05234951956163,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -208.73633939,
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{
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"structure_string": "Pd2 Pb4\n1.0\n-3.520994 3.520994 2.960352\n3.520994 -3.520994 2.960352\n3.520994 3.520994 -2.960352\nPd Pb\n2 4\ndirect\n0.750000 0.750000 0.000000 Pd\n0.250000 0.250000 0.000000 Pd\n0.336721 0.163279 0.500000 Pb\n0.836721 0.336721 0.173442 Pb\n0.663279 0.836721 0.500000 Pb\n0.163279 0.663279 0.826558 Pb\n",
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{
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"structure_string": "V6 H6 O18\n1.0\n5.189992 0.000000 0.000000\n1.106673 8.110146 0.000000\n0.308743 0.010595 8.622055\nV H O\n6 6 18\ndirect\n0.443724 0.819831 0.454581 V\n0.551335 0.180733 0.944419 V\n0.585278 0.171016 0.560225 V\n0.448564 0.824020 0.064906 V\n0.915254 0.937090 0.244596 V\n0.083176 0.061315 0.758376 V\n0.019392 0.282067 0.258422 H\n0.368322 0.617477 0.649139 H\n0.162728 0.414370 0.162605 H\n0.848325 0.465544 0.217353 H\n0.097118 0.471524 0.727793 H\n0.999937 0.664138 0.742975 H\n0.690393 0.983248 0.419702 O\n0.330403 0.004712 0.919655 O\n0.346396 0.001407 0.600145 O\n0.674154 0.997513 0.094308 O\n0.132162 0.808200 0.409043 O\n0.881928 0.206511 0.902590 O\n0.908154 0.200094 0.606650 O\n0.121171 0.785444 0.119084 O\n0.587859 0.752604 0.259089 O\n0.432685 0.248685 0.753193 O\n0.067933 0.101617 0.242483 O\n0.917888 0.906014 0.759606 O\n0.527690 0.660559 0.582503 O\n0.420604 0.326586 0.065762 O\n0.485025 0.312020 0.435291 O\n0.584425 0.680614 0.949994 O\n0.019675 0.409442 0.246505 O\n0.152863 0.579936 0.741015 O\n",
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{
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"structure_string": "In2 Ni6\n1.0\n2.676260 -4.635419 0.000000\n2.676260 4.635419 0.000000\n0.000000 0.000000 4.211275\nIn Ni\n2 6\ndirect\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n0.843664 0.156336 0.250000 Ni\n0.843664 0.687328 0.250000 Ni\n0.312672 0.156336 0.250000 Ni\n0.156336 0.843664 0.750000 Ni\n0.156336 0.312672 0.750000 Ni\n0.687328 0.843664 0.750000 Ni\n",
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{
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"structure_string": "Mn1 V2 Fe3 P6 O24\n1.0\n7.256757 -4.332638 0.000000\n7.256757 4.332638 0.000000\n4.669961 0.000000 7.044412\nMn V Fe P O\n1 2 3 6 24\ndirect\n0.146096 0.146096 0.146096 Mn\n0.000871 0.000871 0.000871 V\n0.500869 0.500869 0.500869 V\n0.646624 0.646624 0.646624 Fe\n0.854016 0.854016 0.854016 Fe\n0.353465 0.353465 0.353465 Fe\n0.547582 0.951528 0.250881 P\n0.250881 0.547582 0.951528 P\n0.951528 0.250881 0.547582 P\n0.046968 0.749911 0.453188 P\n0.749911 0.453188 0.046968 P\n0.453188 0.046968 0.749911 P\n0.325548 0.501317 0.106256 O\n0.106256 0.325548 0.501317 O\n0.501317 0.106256 0.325548 O\n0.751243 0.938656 0.096140 O\n0.397422 0.986889 0.178297 O\n0.565559 0.748323 0.406084 O\n0.096140 0.751243 0.938655 O\n0.406084 0.565559 0.748323 O\n0.004053 0.824685 0.606392 O\n0.748323 0.406084 0.565559 O\n0.057531 0.903254 0.249319 O\n0.824685 0.606392 0.004053 O\n0.178297 0.397422 0.986889 O\n0.938656 0.096140 0.751243 O\n0.250644 0.597071 0.436168 O\n0.986889 0.178297 0.397422 O\n0.597071 0.436168 0.250644 O\n0.903254 0.249319 0.057531 O\n0.436168 0.250644 0.597071 O\n0.606392 0.004053 0.824685 O\n0.249319 0.057531 0.903254 O\n0.498498 0.892494 0.676159 O\n0.892494 0.676159 0.498498 O\n0.676159 0.498498 0.892494 O\n",
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{
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"structure_string": "Mn3 Te1 O8\n1.0\n2.963164 5.195078 0.000000\n-2.963164 5.195078 0.000000\n0.000000 2.933764 5.089454\nMn Te O\n3 1 8\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Te\n0.711970 0.711970 0.240264 O\n0.762507 0.257594 0.709377 O\n0.217391 0.217391 0.249005 O\n0.288030 0.288030 0.759736 O\n0.257594 0.762507 0.709377 O\n0.237493 0.742406 0.290623 O\n0.782609 0.782609 0.750995 O\n0.742406 0.237493 0.290623 O\n",
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"elements": [
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"density": 4.45525429860172,
"density_atomic": 0.07658298600923283,
"volume": 156.69276722316994,
"volume_molar": 7.863549169098698,
"formula_full": "Mn3 Te1 O8",
"formula_reduced": "Mn3TeO8",
"formula_anonymous": "AB3C8",
"energy": -90.80346698,
"energy_per_atom": -7.566955581666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -80.30346698,
"band_gap": 0.6513,
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"updated_at": "2021-11-28T01:38:01.601000Z",
"spacegroup": 12
},
{
"id": "mp-1221103",
"created_at": "2022-09-04T14:47:17.083883Z",
"structure_string": "Na1 V2 S4 O4\n1.0\n3.786281 0.000000 0.000000\n0.000000 5.825814 0.000000\n0.000000 2.856463 10.067501\nNa V S O\n1 2 4 4\ndirect\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.790873 0.124824 S\n0.000000 0.270993 0.130526 S\n0.500000 0.209127 0.875176 S\n0.000000 0.729007 0.869474 S\n0.500000 0.289671 0.717862 O\n0.000000 0.260093 0.700160 O\n0.500000 0.710329 0.282138 O\n0.000000 0.739907 0.299840 O\n",
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"elements": [
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"S",
"O"
],
"chemical_system": "Na-O-S-V",
"density": 2.3713507306934387,
"density_atomic": 0.04953378864917328,
"volume": 222.0706370334059,
"volume_molar": 12.157642135254902,
"formula_full": "Na1 V2 S4 O4",
"formula_reduced": "NaV2(SO)4",
"formula_anonymous": "AB2C4D4",
"energy": -59.67550431,
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"updated_at": "2021-11-28T01:38:01.530000Z",
"spacegroup": 10
},
{
"id": "mp-183",
"created_at": "2022-09-04T14:47:17.092602Z",
"structure_string": "Ce1 Cd1\n1.0\n3.850494 0.000000 0.000000\n0.000000 3.850494 0.000000\n0.000000 0.000000 3.850494\nCe Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Cd\n",
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"elements": [
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],
"chemical_system": "Cd-Ce",
"density": 7.345266608973608,
"density_atomic": 0.035033267297558957,
"volume": 57.088594763736346,
"volume_molar": 17.189777672890962,
"formula_full": "Ce1 Cd1",
"formula_reduced": "CeCd",
"formula_anonymous": "AB",
"energy": -7.07480145,
"energy_per_atom": -3.537400725,
"energy_above_hull": null,
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"is_magnetic": true,
"total_magnetization": 1.2507052,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.068000Z",
"spacegroup": 221
}
]
}