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{
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{
"id": "mp-1200408",
"created_at": "2022-09-04T14:46:25.167435Z",
"structure_string": "Sr2 Mo4 Se4 O22\n1.0\n8.101713 0.000000 0.000000\n-3.195593 -7.635686 0.000000\n-3.705032 0.374832 -8.154924\nSr Mo Se O\n2 4 4 22\ndirect\n0.569493 0.773684 0.524210 Sr\n0.430507 0.226316 0.475790 Sr\n0.724017 0.620546 0.194514 Mo\n0.275983 0.379454 0.805486 Mo\n0.718550 0.031077 0.951350 Mo\n0.281450 0.968923 0.048650 Mo\n0.750827 0.448968 0.855358 Se\n0.249173 0.551032 0.144642 Se\n0.761111 0.222209 0.312685 Se\n0.238889 0.777791 0.687315 Se\n0.945091 0.609513 0.220740 O\n0.054909 0.390487 0.779260 O\n0.762903 0.710711 0.378848 O\n0.237097 0.289289 0.621152 O\n0.729592 0.827923 0.075470 O\n0.270408 0.172077 0.924530 O\n0.640228 0.367486 0.284481 O\n0.359772 0.632514 0.715519 O\n0.596881 0.478463 0.936716 O\n0.403119 0.521537 0.063284 O\n0.942293 0.189293 0.069508 O\n0.057707 0.810707 0.930492 O\n0.746015 0.964369 0.788049 O\n0.253985 0.035631 0.211951 O\n0.623884 0.221518 0.806863 O\n0.376116 0.778482 0.193137 O\n0.602813 0.092696 0.126765 O\n0.397187 0.907304 0.873235 O\n0.667094 0.515030 0.662865 O\n0.332906 0.484970 0.337135 O\n0.681741 0.098172 0.450179 O\n0.318259 0.901828 0.549821 O\n",
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"elements": [
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],
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"volume_molar": 9.4939241391076,
"formula_full": "Sr2 Mo4 Se4 O22",
"formula_reduced": "SrMo2Se2O11",
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"energy": -231.56927776,
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"updated_at": "2021-11-28T01:37:31.910000Z",
"spacegroup": 2
},
{
"id": "mp-505189",
"created_at": "2022-09-04T14:40:57.785366Z",
"structure_string": "Sr2 Mo6 P4 O28\n1.0\n6.532757 0.000000 0.000000\n0.000000 8.539479 0.000000\n0.000000 4.227471 9.979575\nSr Mo P O\n2 6 4 28\ndirect\n0.250000 0.489705 0.745826 Sr\n0.750000 0.510295 0.254174 Sr\n0.750000 0.245055 0.989885 Mo\n0.250000 0.754945 0.010115 Mo\n0.750000 0.254765 0.669062 Mo\n0.250000 0.745235 0.330938 Mo\n0.750000 0.833700 0.624681 Mo\n0.250000 0.166300 0.375319 Mo\n0.750000 0.842726 0.938239 P\n0.250000 0.157274 0.061761 P\n0.250000 0.122287 0.698920 P\n0.750000 0.877713 0.301080 P\n0.750000 0.392344 0.063121 O\n0.250000 0.607656 0.936879 O\n0.750000 0.035044 0.170255 O\n0.250000 0.964956 0.829745 O\n0.435871 0.235460 0.967860 O\n0.935871 0.764540 0.032140 O\n0.564129 0.764540 0.032140 O\n0.064129 0.235460 0.967860 O\n0.750000 0.369660 0.798415 O\n0.250000 0.630340 0.201585 O\n0.750000 0.039035 0.885629 O\n0.250000 0.960965 0.114371 O\n0.750000 0.423452 0.515716 O\n0.250000 0.576548 0.484284 O\n0.750000 0.058090 0.613475 O\n0.250000 0.941910 0.386525 O\n0.435244 0.239423 0.693099 O\n0.935244 0.760577 0.306901 O\n0.564756 0.760577 0.306901 O\n0.064756 0.239423 0.693099 O\n0.973367 0.713169 0.642041 O\n0.473367 0.286831 0.357959 O\n0.026633 0.286831 0.357959 O\n0.526633 0.713169 0.642041 O\n0.750000 0.776188 0.825964 O\n0.250000 0.223812 0.174036 O\n0.750000 0.932967 0.420930 O\n0.250000 0.067033 0.579070 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Sr",
"density": 3.945387374534015,
"density_atomic": 0.07184889050226967,
"volume": 556.7239761167422,
"volume_molar": 8.381675371604748,
"formula_full": "Sr2 Mo6 P4 O28",
"formula_reduced": "SrMo3(PO7)2",
"formula_anonymous": "AB2C3D14",
"energy": -326.66035359999995,
"energy_per_atom": -8.166508839999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -288.2123536,
"band_gap": 1.6176000000000004,
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"is_magnetic": true,
"total_magnetization": 1.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.861000Z",
"spacegroup": 11
},
{
"id": "mp-1179707",
"created_at": "2022-09-04T14:40:43.167185Z",
"structure_string": "Sr1 Mo6 S8\n1.0\n10.047093 3.205111 0.457484\n-4.917022 1.073198 3.409601\n-7.571408 -6.650153 6.624634\nSr Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.280193 0.890325 0.000546 Mo\n0.381798 0.550822 0.344416 Mo\n0.371687 0.530549 0.828021 Mo\n0.719807 0.109675 0.999454 Mo\n0.618202 0.449178 0.655584 Mo\n0.628313 0.469451 0.171979 Mo\n0.057785 0.252946 0.217215 S\n0.422971 0.001221 0.323751 S\n0.955606 0.444693 0.411036 S\n0.942215 0.747054 0.782785 S\n0.577029 0.998779 0.676249 S\n0.044394 0.555307 0.588964 S\n0.375160 0.736727 0.935128 S\n0.624840 0.263273 0.064872 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Sr",
"Mo",
"S"
],
"chemical_system": "Mo-S-Sr",
"density": 4.497725617223158,
"density_atomic": 0.044172416408493426,
"volume": 339.5784342265644,
"volume_molar": 13.63326086648515,
"formula_full": "Sr1 Mo6 S8",
"formula_reduced": "Sr(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -104.24874972,
"energy_per_atom": -6.949916648,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:07.108000Z",
"spacegroup": 2
},
{
"id": "mp-3043",
"created_at": "2022-09-04T14:48:15.579626Z",
"structure_string": "Sr1 Mo6 S8\n1.0\n4.716639 -4.644247 0.000000\n4.716639 4.644247 0.000000\n0.143674 0.000000 6.617784\nSr Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.228606 0.417284 0.562137 Mo\n0.562137 0.228606 0.417284 Mo\n0.417284 0.562137 0.228606 Mo\n0.582716 0.437863 0.771394 Mo\n0.437863 0.771394 0.582716 Mo\n0.771394 0.582716 0.437863 Mo\n0.245315 0.245315 0.245315 S\n0.126310 0.739654 0.384298 S\n0.739654 0.384298 0.126310 S\n0.384298 0.126310 0.739654 S\n0.873690 0.260346 0.615702 S\n0.260346 0.615702 0.873690 S\n0.754685 0.754685 0.754685 S\n0.615702 0.873690 0.260346 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
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"Mo",
"S"
],
"chemical_system": "Mo-S-Sr",
"density": 5.267960729433565,
"density_atomic": 0.051736938792588144,
"volume": 289.92824759374645,
"volume_molar": 11.639924782064481,
"formula_full": "Sr1 Mo6 S8",
"formula_reduced": "Sr(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -117.26267087,
"energy_per_atom": -7.8175113913333325,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:58.775000Z",
"spacegroup": 148
},
{
"id": "mp-8736",
"created_at": "2022-09-04T14:42:11.581094Z",
"structure_string": "Sr1 Mo6 S8\n1.0\n6.571265 0.000000 0.000000\n0.188560 6.644687 0.000000\n0.038687 0.054361 6.705281\nSr Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.419220 0.228708 0.561736 Mo\n0.764227 0.439320 0.579135 Mo\n0.235773 0.560680 0.420865 Mo\n0.435858 0.583140 0.771594 Mo\n0.564142 0.416860 0.228406 Mo\n0.580780 0.771292 0.438264 Mo\n0.872141 0.615962 0.259575 S\n0.127859 0.384038 0.740425 S\n0.260232 0.875465 0.620158 S\n0.739768 0.124535 0.379842 S\n0.746726 0.760208 0.753578 S\n0.253274 0.239792 0.246422 S\n0.617543 0.264693 0.872434 S\n0.382457 0.735307 0.127566 S\n",
"nsites": 15,
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"elements": [
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],
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"density": 5.216660420196267,
"density_atomic": 0.05123311556850418,
"volume": 292.77938367701626,
"volume_molar": 11.754391067526923,
"formula_full": "Sr1 Mo6 S8",
"formula_reduced": "Sr(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -117.26449045,
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"updated_at": "2021-11-28T01:35:47.263000Z",
"spacegroup": 2
},
{
"id": "mp-1197507",
"created_at": "2022-09-04T14:46:38.296763Z",
"structure_string": "Sr8 Mo32 H32 O120\n1.0\n0.000000 7.634800 -0.000000\n0.000000 0.000000 15.856049\n19.800902 0.000000 0.000000\nSr Mo H O\n8 32 32 120\ndirect\n0.627869 0.617049 0.965411 Sr\n0.872131 0.117049 0.534589 Sr\n0.872131 0.382951 0.465411 Sr\n0.627869 0.882951 0.034589 Sr\n0.372131 0.382951 0.034589 Sr\n0.127869 0.882951 0.465411 Sr\n0.127869 0.617049 0.534589 Sr\n0.372131 0.117049 0.965411 Sr\n0.872153 0.475042 0.114023 Mo\n0.627847 0.975042 0.385977 Mo\n0.627847 0.524958 0.614023 Mo\n0.872153 0.024958 0.885977 Mo\n0.127847 0.524958 0.885977 Mo\n0.372153 0.024958 0.614023 Mo\n0.372153 0.475042 0.385977 Mo\n0.127847 0.975042 0.114023 Mo\n0.969490 0.680918 0.104383 Mo\n0.530510 0.180918 0.395617 Mo\n0.530510 0.319082 0.604383 Mo\n0.969490 0.819082 0.895617 Mo\n0.030510 0.319082 0.895617 Mo\n0.469490 0.819082 0.604383 Mo\n0.469490 0.680918 0.395617 Mo\n0.030510 0.180918 0.104383 Mo\n0.149253 0.611518 0.246263 Mo\n0.350747 0.111518 0.253737 Mo\n0.350747 0.388482 0.746263 Mo\n0.149253 0.888482 0.753737 Mo\n0.850747 0.388482 0.753737 Mo\n0.649253 0.888482 0.746263 Mo\n0.649253 0.611518 0.253737 Mo\n0.850747 0.111518 0.246263 Mo\n0.156090 0.821639 0.255290 Mo\n0.343910 0.321639 0.244710 Mo\n0.343910 0.178361 0.755290 Mo\n0.156090 0.678361 0.744710 Mo\n0.843910 0.178361 0.744710 Mo\n0.656090 0.678361 0.755290 Mo\n0.656090 0.821639 0.244710 Mo\n0.843910 0.321639 0.255290 Mo\n0.537522 0.722163 0.117752 H\n0.962478 0.222163 0.382248 H\n0.962478 0.277837 0.617752 H\n0.537522 0.777837 0.882248 H\n0.462478 0.277837 0.882248 H\n0.037522 0.777837 0.617752 H\n0.037522 0.722163 0.382248 H\n0.462478 0.222163 0.117752 H\n0.365572 0.731216 0.073541 H\n0.134428 0.231216 0.426459 H\n0.134428 0.268784 0.573541 H\n0.365572 0.768784 0.926459 H\n0.634428 0.268784 0.926459 H\n0.865572 0.768784 0.573541 H\n0.865572 0.731216 0.426459 H\n0.634428 0.231216 0.073541 H\n0.951123 0.543424 0.384307 H\n0.548877 0.043424 0.115693 H\n0.548877 0.456576 0.884307 H\n0.951123 0.956576 0.615693 H\n0.048877 0.456576 0.615693 H\n0.451123 0.956576 0.884307 H\n0.451123 0.543424 0.115693 H\n0.048877 0.043424 0.384307 H\n0.807650 0.580682 0.432514 H\n0.692350 0.080682 0.067486 H\n0.692350 0.419318 0.932514 H\n0.807650 0.919318 0.567486 H\n0.192350 0.419318 0.567486 H\n0.307650 0.919318 0.932514 H\n0.307650 0.580682 0.067486 H\n0.192350 0.080682 0.432514 H\n0.670944 0.529879 0.193157 O\n0.829056 0.029879 0.306843 O\n0.829056 0.470121 0.693157 O\n0.670944 0.970121 0.806843 O\n0.329056 0.470121 0.806843 O\n0.170944 0.970121 0.693157 O\n0.170944 0.529879 0.306843 O\n0.329056 0.029879 0.193157 O\n0.027489 0.567909 0.170091 O\n0.472511 0.067909 0.329909 O\n0.472511 0.432091 0.670091 O\n0.027489 0.932091 0.829909 O\n0.972511 0.432091 0.829909 O\n0.527489 0.932091 0.670091 O\n0.527489 0.567909 0.329909 O\n0.972511 0.067909 0.170091 O\n0.816084 0.590575 0.074850 O\n0.683916 0.090575 0.425150 O\n0.683916 0.409425 0.574850 O\n0.816084 0.909425 0.925150 O\n0.183916 0.409425 0.925150 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"nsites": 192,
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"elements": [
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"H",
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],
"chemical_system": "H-Mo-O-Sr",
"density": 3.9647159443807345,
"density_atomic": 0.08009835745803892,
"volume": 2397.0528996251005,
"volume_molar": 7.518432276410681,
"formula_full": "Sr8 Mo32 H32 O120",
"formula_reduced": "SrMo4H4O15",
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"energy": -1434.83096467,
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