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{
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"results": [
{
"id": "mp-1190452",
"created_at": "2022-09-04T14:45:20.765076Z",
"structure_string": "Sm2 Co1 Te2 S2 O14\n1.0\n-5.371700 0.000000 0.000000\n-0.531167 -8.007146 0.000000\n2.439097 3.438817 7.146770\nSm Co Te S O\n2 1 2 2 14\ndirect\n0.089666 0.251135 0.983977 Sm\n0.910334 0.748865 0.016023 Sm\n0.000000 0.000000 0.500000 Co\n0.520972 0.267965 0.658698 Te\n0.479028 0.732035 0.341302 Te\n0.775243 0.246071 0.251431 S\n0.224757 0.753929 0.748569 S\n0.916097 0.403199 0.258251 O\n0.083903 0.596801 0.741749 O\n0.876313 0.223141 0.425711 O\n0.123687 0.776859 0.574289 O\n0.491750 0.274069 0.217751 O\n0.508250 0.725931 0.782249 O\n0.822397 0.077620 0.087846 O\n0.177603 0.922380 0.912154 O\n0.750826 0.433958 0.892551 O\n0.249174 0.566042 0.107449 O\n0.279386 0.189847 0.744597 O\n0.720614 0.810153 0.255403 O\n0.753055 0.076867 0.664352 O\n0.246945 0.923133 0.335648 O\n",
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"Co",
"Te",
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"O"
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"density_atomic": 0.06831561644876642,
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"formula_full": "Sm2 Co1 Te2 S2 O14",
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"spacegroup": 2
},
{
"id": "mp-766692",
"created_at": "2022-09-04T14:45:20.854750Z",
"structure_string": "Li8 Si12 Ni4 O32\n1.0\n7.935262 0.000000 0.000000\n0.000000 7.935262 0.000000\n0.000000 0.000000 7.935262\nLi Si Ni O\n8 12 4 32\ndirect\n0.007825 0.007825 0.007825 Li\n0.242175 0.242175 0.242175 Li\n0.257825 0.757825 0.742175 Li\n0.492175 0.992175 0.507825 Li\n0.507825 0.492175 0.992175 Li\n0.742175 0.257825 0.757825 Li\n0.757825 0.742175 0.257825 Li\n0.992175 0.507825 0.492175 Li\n0.114949 0.135051 0.625000 Si\n0.125000 0.385051 0.864949 Si\n0.135051 0.625000 0.114949 Si\n0.364949 0.375000 0.614949 Si\n0.375000 0.614949 0.364949 Si\n0.385051 0.864949 0.125000 Si\n0.614949 0.364949 0.375000 Si\n0.625000 0.114949 0.135051 Si\n0.635051 0.875000 0.885051 Si\n0.864949 0.125000 0.385051 Si\n0.875000 0.885051 0.635051 Si\n0.885051 0.635051 0.875000 Si\n0.125000 0.875000 0.375000 Ni\n0.375000 0.125000 0.875000 Ni\n0.625000 0.625000 0.625000 Ni\n0.875000 0.375000 0.125000 Ni\n0.087408 0.133847 0.398847 O\n0.101153 0.912592 0.633847 O\n0.118597 0.618597 0.881403 O\n0.116153 0.162592 0.851153 O\n0.133847 0.398847 0.087408 O\n0.131403 0.368597 0.631403 O\n0.148847 0.616153 0.337408 O\n0.162592 0.851153 0.116153 O\n0.337408 0.148847 0.616153 O\n0.351153 0.383847 0.837408 O\n0.368597 0.631403 0.131403 O\n0.366153 0.601153 0.587408 O\n0.383847 0.837408 0.351153 O\n0.381403 0.381403 0.381403 O\n0.398847 0.087408 0.133847 O\n0.412592 0.866153 0.898847 O\n0.587408 0.366153 0.601153 O\n0.601153 0.587408 0.366153 O\n0.618597 0.881403 0.118597 O\n0.616153 0.337408 0.148847 O\n0.633847 0.101153 0.912592 O\n0.631403 0.131403 0.368597 O\n0.648847 0.883847 0.662592 O\n0.662592 0.648847 0.883847 O\n0.837408 0.351153 0.383847 O\n0.851153 0.116153 0.162592 O\n0.868597 0.868597 0.868597 O\n0.866153 0.898847 0.412592 O\n0.883847 0.662592 0.648847 O\n0.881403 0.118597 0.618597 O\n0.898847 0.412592 0.866153 O\n0.912592 0.633847 0.101153 O\n",
"nsites": 56,
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"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.786226452299591,
"density_atomic": 0.1120738304536627,
"volume": 499.67061688993834,
"volume_molar": 5.373369265262933,
"formula_full": "Li8 Si12 Ni4 O32",
"formula_reduced": "Li2Si3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -415.34285237,
"energy_per_atom": -7.416836649464286,
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"updated_at": "2021-11-28T01:37:06.750000Z",
"spacegroup": 212
},
{
"id": "mp-697226",
"created_at": "2022-09-04T14:45:20.809789Z",
"structure_string": "Ca4 Mn14 Si20 H24 O70\n1.0\n8.976447 0.000000 0.000000\n0.852415 8.994037 0.000000\n2.169523 1.031904 18.683298\nCa Mn Si H O\n4 14 20 24 70\ndirect\n0.288458 0.100229 0.119234 Ca\n0.288786 0.100786 0.620046 Ca\n0.711542 0.899771 0.880766 Ca\n0.711214 0.899214 0.379954 Ca\n0.000454 0.001580 0.750405 Mn\n0.030481 0.664178 0.825337 Mn\n0.999546 0.998420 0.249595 Mn\n0.032453 0.663481 0.324747 Mn\n0.352356 0.439975 0.802615 Mn\n0.325981 0.775041 0.210462 Mn\n0.351930 0.439522 0.302291 Mn\n0.326640 0.775815 0.711573 Mn\n0.674019 0.224959 0.789538 Mn\n0.647644 0.560025 0.197385 Mn\n0.673360 0.224185 0.288427 Mn\n0.648070 0.560478 0.697709 Mn\n0.969519 0.335822 0.174663 Mn\n0.967547 0.336519 0.675253 Mn\n0.036214 0.282810 0.845577 Si\n0.037043 0.279510 0.342955 Si\n0.322251 0.080830 0.807168 Si\n0.245861 0.734227 0.051009 Si\n0.321978 0.079490 0.307107 Si\n0.359342 0.772988 0.886518 Si\n0.343446 0.444236 0.127122 Si\n0.247703 0.734371 0.551504 Si\n0.359232 0.773073 0.386438 Si\n0.345590 0.444138 0.628159 Si\n0.656554 0.555764 0.872878 Si\n0.640658 0.227012 0.113482 Si\n0.754139 0.265773 0.948991 Si\n0.654410 0.555862 0.371841 Si\n0.640768 0.226927 0.613562 Si\n0.677749 0.919170 0.192832 Si\n0.752297 0.265629 0.448496 Si\n0.678022 0.920510 0.692893 Si\n0.963786 0.717190 0.154423 Si\n0.962957 0.720490 0.657045 Si\n0.034277 0.933415 0.888594 H\n0.017740 0.651464 0.478669 H\n0.024646 0.490922 0.557238 H\n0.034421 0.937509 0.387477 H\n0.229103 0.456390 0.940714 H\n0.312399 0.044349 0.963982 H\n0.321511 0.217011 0.964969 H\n0.229862 0.468068 0.437781 H\n0.312955 0.045546 0.464027 H\n0.398308 0.454551 0.953226 H\n0.323399 0.218515 0.464833 H\n0.400140 0.451703 0.451752 H\n0.601692 0.545449 0.046774 H\n0.678489 0.782989 0.035031 H\n0.599860 0.548297 0.548248 H\n0.687601 0.955651 0.036018 H\n0.770897 0.543610 0.059286 H\n0.676601 0.781485 0.535167 H\n0.687045 0.954454 0.535973 H\n0.770138 0.531932 0.562219 H\n0.965723 0.066585 0.111406 H\n0.965579 0.062491 0.612523 H\n0.975354 0.509078 0.442762 H\n0.982260 0.348536 0.521331 H\n0.024450 0.108867 0.144281 O\n0.113490 0.438490 0.826283 O\n0.171099 0.147638 0.858041 O\n0.067063 0.712137 0.076079 O\n0.026380 0.105612 0.644201 O\n0.061207 0.762774 0.217211 O\n0.052237 0.580010 0.441779 O\n0.114698 0.432011 0.318937 O\n0.169306 0.144053 0.358453 O\n0.197358 0.353638 0.144937 O\n0.066494 0.706912 0.576807 O\n0.065057 0.766384 0.717449 O\n0.280849 0.691966 0.827888 O\n0.263524 0.006191 0.239476 O\n0.256780 0.785989 0.964587 O\n0.319655 0.124467 0.995557 O\n0.329081 0.408310 0.926258 O\n0.200024 0.353627 0.647463 O\n0.337529 0.564876 0.056382 O\n0.434469 0.211224 0.786808 O\n0.310640 0.846443 0.100249 O\n0.283646 0.693580 0.326567 O\n0.264335 0.006452 0.739655 O\n0.257634 0.788374 0.465368 O\n0.317067 0.126319 0.495724 O\n0.401724 0.944656 0.859712 O\n0.327165 0.408240 0.425958 O\n0.396852 0.530424 0.192760 O\n0.336699 0.564867 0.557317 O\n0.433818 0.210102 0.287102 O\n0.477102 0.313577 0.097998 O\n0.308857 0.847077 0.601084 O\n0.522898 0.686423 0.902002 O\n0.402591 0.944664 0.360029 O\n0.603148 0.469576 0.807240 O\n0.398495 0.531550 0.693377 O\n0.598276 0.055344 0.140288 O\n0.478524 0.315046 0.597049 O\n0.689360 0.153557 0.899751 O\n0.521476 0.684954 0.402951 O\n0.565531 0.788776 0.213192 O\n0.662471 0.435124 0.943618 O\n0.601506 0.468450 0.306623 O\n0.670919 0.591690 0.073742 O\n0.597409 0.055336 0.639971 O\n0.680345 0.875533 0.004443 O\n0.743220 0.214011 0.035413 O\n0.736476 0.993809 0.760524 O\n0.719151 0.308034 0.172112 O\n0.691143 0.152923 0.398916 O\n0.566182 0.789898 0.712898 O\n0.663301 0.435133 0.442683 O\n0.802642 0.646362 0.855063 O\n0.672835 0.591760 0.574042 O\n0.682933 0.873681 0.504276 O\n0.742366 0.211626 0.534632 O\n0.735665 0.993548 0.260345 O\n0.716354 0.306420 0.673433 O\n0.938793 0.237226 0.782789 O\n0.932937 0.287863 0.923921 O\n0.799976 0.646373 0.352537 O\n0.828901 0.852362 0.141959 O\n0.886510 0.561510 0.173717 O\n0.934943 0.233616 0.282551 O\n0.975550 0.891133 0.855719 O\n0.933506 0.293088 0.423193 O\n0.830694 0.855947 0.641547 O\n0.885302 0.567989 0.681063 O\n0.947763 0.419990 0.558221 O\n0.973620 0.894388 0.355799 O\n",
"nsites": 132,
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"elements": [
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"Mn",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-O-Si",
"density": 2.9011287536594246,
"density_atomic": 0.08751071847245248,
"volume": 1508.3866559906294,
"volume_molar": 6.881603608243385,
"formula_full": "Ca4 Mn14 Si20 H24 O70",
"formula_reduced": "Ca2Mn7Si10H12O35",
"formula_anonymous": "A2B7C10D12E35",
"energy": -1001.21476078,
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"updated_at": "2021-11-28T01:37:02.031000Z",
"spacegroup": 2
},
{
"id": "mp-778517",
"created_at": "2022-09-04T14:45:20.821858Z",
"structure_string": "Mn3 Sn1 P6 O24\n1.0\n8.623503 0.014995 0.010584\n4.355822 7.442570 0.010584\n4.355822 2.502736 7.009156\nMn Sn P O\n3 1 6 24\ndirect\n0.141535 0.141535 0.141535 Mn\n0.357999 0.357999 0.357999 Mn\n0.641484 0.641484 0.641484 Mn\n0.861830 0.861830 0.861830 Sn\n0.749766 0.456674 0.039198 P\n0.039198 0.749766 0.456674 P\n0.456674 0.039198 0.749766 P\n0.258910 0.529042 0.965139 P\n0.529042 0.965139 0.258910 P\n0.965139 0.258910 0.529042 P\n0.128896 0.307575 0.497251 O\n0.307575 0.497251 0.128896 O\n0.062501 0.918468 0.265315 O\n0.497251 0.128896 0.307575 O\n0.018223 0.790692 0.620074 O\n0.230272 0.582651 0.428111 O\n0.265315 0.062501 0.918468 O\n0.428111 0.230272 0.582651 O\n0.207703 0.367908 0.992782 O\n0.582651 0.428111 0.230272 O\n0.093622 0.720142 0.946475 O\n0.367908 0.992782 0.207703 O\n0.620074 0.018223 0.790692 O\n0.918468 0.265315 0.062501 O\n0.429283 0.546683 0.775632 O\n0.790692 0.620074 0.018223 O\n0.546683 0.775632 0.429283 O\n0.720142 0.946475 0.093622 O\n0.775632 0.429283 0.546683 O\n0.992782 0.207703 0.367908 O\n0.489621 0.869218 0.709327 O\n0.946475 0.093622 0.720142 O\n0.709327 0.489621 0.869218 O\n0.869218 0.709327 0.489621 O\n",
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"elements": [
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],
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"density_atomic": 0.07573369213838167,
"volume": 448.94153500234376,
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"formula_full": "Mn3 Sn1 P6 O24",
"formula_reduced": "Mn3Sn(PO4)6",
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"energy": -258.95281251,
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"updated_at": "2021-11-28T01:36:55.388000Z",
"spacegroup": 146
},
{
"id": "mp-1225255",
"created_at": "2022-09-04T14:45:20.825290Z",
"structure_string": "Gd2 Co1 Ni3\n1.0\n1.980984 -3.431165 0.000000\n1.980984 3.431165 0.000000\n0.000000 0.000000 7.782535\nGd Co Ni\n2 1 3\ndirect\n0.333333 0.666667 0.247815 Gd\n0.333333 0.666667 0.752185 Gd\n0.666667 0.333333 0.000000 Co\n0.666667 0.333333 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
"nsites": 6,
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"elements": [
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"Co",
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],
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"density": 8.624893310614548,
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"volume": 105.79707216720105,
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"formula_full": "Gd2 Co1 Ni3",
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"formula_anonymous": "AB2C3",
"energy": -54.40011403,
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"spacegroup": 187
},
{
"id": "mp-1214469",
"created_at": "2022-09-04T14:45:20.831243Z",
"structure_string": "Ca3 Cd3 N12 O36\n1.0\n3.847292 -6.663706 0.000000\n3.847292 6.663706 0.000000\n0.000000 0.000000 17.517859\nCa Cd N O\n3 3 12 36\ndirect\n0.491190 0.000000 0.833333 Ca\n0.000000 0.491190 0.166667 Ca\n0.508810 0.508810 0.500000 Ca\n0.996357 0.000000 0.333333 Cd\n0.000000 0.996357 0.666667 Cd\n0.003643 0.003643 0.000000 Cd\n0.317190 0.262420 0.774254 N\n0.737580 0.054770 0.107588 N\n0.262420 0.317190 0.225746 N\n0.945230 0.682810 0.440921 N\n0.054770 0.737580 0.892412 N\n0.682810 0.945230 0.559079 N\n0.319676 0.100640 0.561149 N\n0.899360 0.219036 0.894482 N\n0.100640 0.319676 0.438851 N\n0.780964 0.680324 0.227815 N\n0.219036 0.899360 0.105518 N\n0.680324 0.780964 0.772185 N\n0.075987 0.293228 0.919735 O\n0.706772 0.782760 0.253069 O\n0.293228 0.075987 0.080265 O\n0.217240 0.924013 0.586402 O\n0.782760 0.706772 0.746931 O\n0.924013 0.217240 0.413598 O\n0.152277 0.454415 0.487497 O\n0.545585 0.697862 0.820830 O\n0.454415 0.152277 0.512503 O\n0.302138 0.847723 0.154163 O\n0.697862 0.545585 0.179170 O\n0.847723 0.302138 0.845837 O\n0.214048 0.329329 0.750067 O\n0.670671 0.884719 0.083401 O\n0.329329 0.214048 0.249933 O\n0.115281 0.785952 0.416734 O\n0.884719 0.670671 0.916599 O\n0.785952 0.115281 0.583266 O\n0.478753 0.281030 0.885692 O\n0.718970 0.197723 0.219026 O\n0.281030 0.478753 0.114308 O\n0.802277 0.521247 0.552359 O\n0.197723 0.718970 0.780974 O\n0.521247 0.802277 0.447641 O\n0.278086 0.235942 0.587325 O\n0.764058 0.042144 0.920659 O\n0.235942 0.278086 0.412675 O\n0.957856 0.721914 0.253992 O\n0.042144 0.764058 0.079341 O\n0.721914 0.957856 0.746008 O\n0.275274 0.086352 0.751927 O\n0.913648 0.188922 0.085261 O\n0.086352 0.275274 0.248073 O\n0.811078 0.724726 0.418594 O\n0.188922 0.913648 0.914739 O\n0.724726 0.811078 0.581406 O\n",
"nsites": 54,
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"elements": [
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],
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"volume": 898.2185077687245,
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"formula_full": "Ca3 Cd3 N12 O36",
"formula_reduced": "CaCd(NO3)4",
"formula_anonymous": "ABC4D12",
"energy": -332.61385275000004,
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"spacegroup": 152
},
{
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{
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{
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}