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{
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"results": [
{
"id": "mp-849422",
"created_at": "2022-09-04T14:39:07.655761Z",
"structure_string": "Li4 Cr3 Co3 W2 O16\n1.0\n2.975783 5.142443 0.000000\n-2.975783 5.142443 0.000000\n0.000000 0.082612 9.673368\nLi Cr Co W O\n4 3 3 2 16\ndirect\n0.670841 0.670841 0.090938 Li\n0.997165 0.997165 0.013444 Li\n0.997326 0.997326 0.506692 Li\n0.335122 0.335122 0.596593 Li\n0.336279 0.831245 0.786932 Cr\n0.831245 0.336279 0.786932 Cr\n0.172013 0.172013 0.286019 Cr\n0.827927 0.827927 0.786243 Co\n0.175413 0.657898 0.285567 Co\n0.657898 0.175413 0.285567 Co\n0.669404 0.669404 0.512814 W\n0.333077 0.333077 0.013396 W\n0.348969 0.841336 0.416287 O\n0.520819 0.520819 0.658024 O\n0.668648 0.668648 0.887727 O\n0.994817 0.994817 0.694511 O\n0.999780 0.999780 0.201116 O\n0.841336 0.348969 0.416287 O\n0.526984 0.957869 0.662725 O\n0.957869 0.526984 0.662725 O\n0.167400 0.167400 0.902503 O\n0.828417 0.828417 0.421100 O\n0.038163 0.466292 0.145366 O\n0.466292 0.038163 0.145366 O\n0.334298 0.334298 0.391085 O\n0.157375 0.660146 0.903421 O\n0.482962 0.482962 0.129350 O\n0.660146 0.157375 0.903421 O\n",
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"elements": [
"Li",
"Cr",
"Co",
"W",
"O"
],
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"density_atomic": 0.09457570359667052,
"volume": 296.0591244386547,
"volume_molar": 6.367534716614053,
"formula_full": "Li4 Cr3 Co3 W2 O16",
"formula_reduced": "Li4Cr3Co3(WO8)2",
"formula_anonymous": "A2B3C3D4E16",
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"updated_at": "2021-11-28T01:34:30.868000Z",
"spacegroup": 8
},
{
"id": "mp-1228026",
"created_at": "2022-09-04T14:39:07.617994Z",
"structure_string": "Cs4 Re8 Os4 Se16 Cl12\n1.0\n9.116202 5.257185 0.000000\n-9.116202 5.257185 0.000000\n0.000000 0.110255 15.573432\nCs Re Os Se Cl\n4 8 4 16 12\ndirect\n0.999235 0.999363 0.499983 Cs\n0.999363 0.999235 0.999983 Cs\n0.334347 0.667362 0.249992 Cs\n0.667362 0.334347 0.749992 Cs\n0.665454 0.476915 0.318670 Re\n0.521726 0.188107 0.319404 Re\n0.476915 0.665454 0.818670 Re\n0.188107 0.521726 0.819404 Re\n0.188897 0.666324 0.681325 Re\n0.477801 0.811816 0.680681 Re\n0.666324 0.188897 0.181325 Re\n0.811816 0.477801 0.180681 Re\n0.812863 0.333610 0.320199 Os\n0.333610 0.812863 0.820199 Os\n0.334039 0.520756 0.679722 Os\n0.520756 0.334039 0.179722 Os\n0.667599 0.332482 0.449121 Se\n0.332482 0.667599 0.949121 Se\n0.334274 0.665729 0.550887 Se\n0.665729 0.334274 0.050887 Se\n0.943795 0.609252 0.317687 Se\n0.386716 0.331292 0.315172 Se\n0.670207 0.058221 0.318851 Se\n0.331292 0.386716 0.815172 Se\n0.609252 0.943795 0.817687 Se\n0.058221 0.670207 0.818851 Se\n0.058592 0.387608 0.682463 Se\n0.609716 0.665645 0.681142 Se\n0.332352 0.944708 0.684680 Se\n0.665645 0.609716 0.181142 Se\n0.387608 0.058592 0.182463 Se\n0.944708 0.332352 0.184680 Se\n0.004738 0.338395 0.406672 Cl\n0.661738 0.664440 0.405111 Cl\n0.334517 0.995389 0.407278 Cl\n0.664440 0.661738 0.905111 Cl\n0.338395 0.004738 0.906672 Cl\n0.995389 0.334517 0.907278 Cl\n0.997361 0.661905 0.594786 Cl\n0.339707 0.334742 0.592445 Cl\n0.666526 0.004373 0.593733 Cl\n0.334742 0.339707 0.092445 Cl\n0.661905 0.997361 0.094786 Cl\n0.004373 0.666526 0.093733 Cl\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Cs",
"Re",
"Os",
"Se",
"Cl"
],
"chemical_system": "Cl-Cs-Os-Re-Se",
"density": 4.973608989461077,
"density_atomic": 0.02947617660940669,
"volume": 1492.7309122567253,
"volume_molar": 20.430535614575476,
"formula_full": "Cs4 Re8 Os4 Se16 Cl12",
"formula_reduced": "CsRe2OsSe4Cl3",
"formula_anonymous": "ABC2D3E4",
"energy": -275.98291254000003,
"energy_per_atom": -6.272338921363637,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -261.06291254,
"band_gap": 2.1060000000000003,
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"updated_at": "2021-11-28T01:34:38.079000Z",
"spacegroup": 9
},
{
"id": "mp-1245490",
"created_at": "2022-09-04T14:39:07.619660Z",
"structure_string": "Ba8 V2 N8\n1.0\n7.261203 -0.108109 0.619034\n2.522041 6.286881 -0.284444\n2.805387 2.015178 9.348766\nBa V N\n8 2 8\ndirect\n0.802566 0.610571 0.145072 Ba\n0.197434 0.389429 0.854928 Ba\n0.679789 0.173195 0.027200 Ba\n0.320211 0.826805 0.972800 Ba\n0.795634 0.410523 0.656210 Ba\n0.204366 0.589477 0.343790 Ba\n0.254994 0.912649 0.555237 Ba\n0.745006 0.087351 0.444763 Ba\n0.815766 0.822453 0.781647 V\n0.184234 0.177547 0.218353 V\n0.947039 0.754686 0.594294 N\n0.052961 0.245314 0.405706 N\n0.006434 0.857575 0.847824 N\n0.993566 0.142425 0.152176 N\n0.738428 0.586688 0.895666 N\n0.261572 0.413312 0.104334 N\n0.403070 0.938137 0.214780 N\n0.596930 0.061863 0.785220 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"V",
"N"
],
"chemical_system": "Ba-N-V",
"density": 5.118708785492604,
"density_atomic": 0.04227339360526046,
"volume": 425.7997398571781,
"volume_molar": 14.245699827729494,
"formula_full": "Ba8 V2 N8",
"formula_reduced": "Ba4VN4",
"formula_anonymous": "AB4C4",
"energy": -117.38192027,
"energy_per_atom": -6.521217792777778,
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"energy_uncorrected": -114.49392027,
"band_gap": 0.1661000000000001,
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"total_magnetization": 0.0007831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.759000Z",
"spacegroup": 2
},
{
"id": "mp-1173829",
"created_at": "2022-09-04T14:39:07.627326Z",
"structure_string": "Na8 Ga8 Si12 H16 O48\n1.0\n-9.964914 0.000000 0.000000\n-1.084309 -10.019111 0.000000\n4.443432 3.968040 12.049257\nNa Ga Si H O\n8 8 12 16 48\ndirect\n0.553360 0.940174 0.177001 Na\n0.054256 0.561465 0.082399 Na\n0.945907 0.442409 0.275882 Na\n0.438523 0.061007 0.427894 Na\n0.558161 0.941354 0.677603 Na\n0.058574 0.559084 0.579389 Na\n0.939941 0.440099 0.771085 Na\n0.443476 0.059025 0.928402 Na\n0.921141 0.810935 0.239333 Ga\n0.803728 0.081552 0.153598 Ga\n0.422715 0.689982 0.207563 Ga\n0.071738 0.189081 0.368883 Ga\n0.929369 0.812032 0.738427 Ga\n0.574091 0.312241 0.650683 Ga\n0.430043 0.685576 0.707287 Ga\n0.074496 0.183275 0.866187 Ga\n0.996986 0.997358 0.994775 Si\n0.691032 0.575314 0.124490 Si\n0.566430 0.317961 0.150221 Si\n0.189785 0.922570 0.210546 Si\n0.001225 0.997688 0.498705 Si\n0.500929 0.503139 0.372176 Si\n0.309487 0.420739 0.489283 Si\n0.695228 0.576321 0.621036 Si\n0.807206 0.078030 0.653304 Si\n0.197498 0.920950 0.709853 Si\n0.503607 0.498982 0.874956 Si\n0.305836 0.427373 0.992617 Si\n0.295498 0.883740 0.001510 H\n0.100372 0.289292 0.113481 H\n0.203279 0.382699 0.228152 H\n0.903013 0.710955 0.418806 H\n0.797647 0.618706 0.436902 H\n0.604947 0.206639 0.342584 H\n0.399882 0.791230 0.438911 H\n0.705472 0.113825 0.410759 H\n0.295953 0.884518 0.502269 H\n0.099131 0.289874 0.613055 H\n0.204487 0.382422 0.726639 H\n0.904777 0.709548 0.918272 H\n0.797528 0.619306 0.935717 H\n0.602958 0.208355 0.844601 H\n0.399782 0.790288 0.938679 H\n0.704778 0.110893 0.912598 H\n0.848917 0.039401 0.023970 O\n0.783700 0.921491 0.182164 O\n0.132904 0.959392 0.092462 O\n0.416468 0.316700 0.048398 O\n0.858434 0.621076 0.176223 O\n0.293034 0.569802 0.090148 O\n0.588500 0.695124 0.176133 O\n0.679370 0.428083 0.152448 O\n0.616558 0.155981 0.122508 O\n0.356840 0.871041 0.228811 O\n0.089796 0.799686 0.205098 O\n0.910886 0.220568 0.267040 O\n0.961757 0.855419 0.391970 O\n0.111303 0.382235 0.171318 O\n0.537982 0.371083 0.272315 O\n0.458683 0.645119 0.336898 O\n0.889927 0.618369 0.426314 O\n0.609671 0.118803 0.359467 O\n0.366562 0.452243 0.395307 O\n0.200558 0.065250 0.315084 O\n0.389926 0.882721 0.493515 O\n0.642610 0.534419 0.482541 O\n0.144459 0.370966 0.429026 O\n0.860977 0.038981 0.542854 O\n0.801299 0.936436 0.685065 O\n0.141386 0.958403 0.591897 O\n0.409581 0.299182 0.533212 O\n0.860338 0.630043 0.667041 O\n0.303574 0.565066 0.588522 O\n0.042786 0.138249 0.481000 O\n0.592011 0.697540 0.671935 O\n0.701047 0.434778 0.655596 O\n0.641289 0.130403 0.618427 O\n0.363270 0.867724 0.730370 O\n0.095294 0.799611 0.702671 O\n0.909586 0.200491 0.755938 O\n0.969734 0.852396 0.888648 O\n0.109740 0.381225 0.672976 O\n0.541390 0.359185 0.785483 O\n0.462202 0.638923 0.835659 O\n0.890667 0.617578 0.926307 O\n0.610305 0.117443 0.859279 O\n0.366656 0.458258 0.902512 O\n0.206044 0.065348 0.813107 O\n0.389458 0.881997 0.992744 O\n0.643496 0.537076 0.988202 O\n0.145597 0.365066 0.928290 O\n0.049161 0.135618 0.978594 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
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"Ga",
"Si",
"H",
"O"
],
"chemical_system": "Ga-H-Na-O-Si",
"density": 2.5713338648469612,
"density_atomic": 0.07647593874572241,
"volume": 1202.9927518234736,
"volume_molar": 7.8745561790659835,
"formula_full": "Na8 Ga8 Si12 H16 O48",
"formula_reduced": "Na2Ga2Si3(HO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -613.52719401,
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"energy_above_hull": null,
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"spacegroup": 1
},
{
"id": "mp-107",
"created_at": "2022-09-04T14:39:07.630165Z",
"structure_string": "Pu1\n1.0\n-1.603259 1.603259 1.603259\n1.603259 -1.603259 1.603259\n1.603259 1.603259 -1.603259\nPu\n1\ndirect\n0.000000 0.000000 0.000000 Pu\n",
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"volume": 16.48432054321161,
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"formula_full": "Pu1",
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"energy": -13.72209501,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:27.072000Z",
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{
"id": "mp-1233228",
"created_at": "2022-09-04T14:39:07.631144Z",
"structure_string": "Mg1 Sc4 Si4 O14\n1.0\n5.900981 0.111735 3.589396\n2.072339 5.526253 3.589396\n0.158017 0.111735 6.905097\nMg Sc Si O\n1 4 4 14\ndirect\n0.238119 0.238119 0.238119 Mg\n0.961294 0.526134 0.961294 Sc\n0.526134 0.961294 0.961294 Sc\n0.961294 0.961294 0.526134 Sc\n0.002786 0.002786 0.002786 Sc\n0.505940 0.997628 0.505940 Si\n0.997628 0.505940 0.505940 Si\n0.505940 0.505940 0.997628 Si\n0.505305 0.505305 0.505305 Si\n0.423218 0.819827 0.819827 O\n0.175059 0.576034 0.576034 O\n0.819827 0.423218 0.819827 O\n0.819827 0.819827 0.423218 O\n0.424559 0.424559 0.833973 O\n0.424559 0.833973 0.424559 O\n0.187850 0.575162 0.187850 O\n0.576034 0.175059 0.576034 O\n0.124432 0.124432 0.124432 O\n0.887176 0.887176 0.887176 O\n0.833973 0.424559 0.424559 O\n0.576034 0.576034 0.175059 O\n0.187850 0.187850 0.575162 O\n0.575162 0.187850 0.187850 O\n",
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"elements": [
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],
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"volume": 218.97193033845824,
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"formula_full": "Mg1 Sc4 Si4 O14",
"formula_reduced": "MgSc4(Si2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -191.09615417,
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"spacegroup": 160
},
{
"id": "mp-5178",
"created_at": "2022-09-04T14:39:07.634492Z",
"structure_string": "V4 Cu2 S8\n1.0\n0.000000 4.936238 4.936238\n4.936238 0.000000 4.936238\n4.936238 4.936238 0.000000\nV Cu S\n4 2 8\ndirect\n0.625000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Cu\n0.881074 0.881074 0.356779 S\n0.368926 0.368926 0.368926 S\n0.881074 0.881074 0.881074 S\n0.893221 0.368926 0.368926 S\n0.368926 0.893221 0.368926 S\n0.356779 0.881074 0.881074 S\n0.881074 0.356779 0.881074 S\n0.368926 0.368926 0.893221 S\n",
"nsites": 14,
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"elements": [
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"density": 4.054604565376014,
"density_atomic": 0.05819822873546432,
"volume": 240.5571493186837,
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"formula_full": "V4 Cu2 S8",
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"formula_anonymous": "AB2C4",
"energy": -92.23230333,
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"spacegroup": 227
},
{
"id": "mp-1095827",
"created_at": "2022-09-04T14:39:07.639224Z",
"structure_string": "Re1 Si2 Tc1\n1.0\n-4.629722 5.188204 7.202564\n4.629722 -5.188204 7.202564\n4.629722 5.188204 -7.202564\nRe Si Tc\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Re\n0.000000 0.249749 0.249749 Si\n0.000000 0.750251 0.750251 Si\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.8167544404208241,
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"volume": 692.0206838666903,
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"formula_full": "Re1 Si2 Tc1",
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"updated_at": "2021-11-28T01:34:27.282000Z",
"spacegroup": 71
},
{
"id": "mp-1246693",
"created_at": "2022-09-04T14:39:07.640796Z",
"structure_string": "Mn1 Ag1 N1\n1.0\n3.096762 0.000000 0.000000\n-1.548381 2.669152 0.000000\n0.000000 0.000000 4.847275\nMn Ag N\n1 1 1\ndirect\n0.000184 0.000368 0.500000 Mn\n0.666967 0.333933 0.000000 Ag\n0.666249 0.332499 0.500000 N\n",
"nsites": 3,
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"elements": [
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],
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"density": 7.327981439822271,
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"volume": 40.06625904612253,
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"formula_full": "Mn1 Ag1 N1",
"formula_reduced": "MnAgN",
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"energy": -20.19298772,
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{
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}