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{
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"results": [
{
"id": "mp-1221008",
"created_at": "2022-09-04T14:39:08.424806Z",
"structure_string": "Nd9 Ni24 Sn49\n1.0\n6.019212 8.481750 0.000000\n-6.019212 8.481750 0.000000\n0.000000 0.042914 17.112771\nNd Ni Sn\n9 24 49\ndirect\n0.750460 0.249757 0.750406 Nd\n0.249540 0.750243 0.249594 Nd\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Nd\n0.249757 0.750460 0.750406 Nd\n0.750243 0.249540 0.249594 Nd\n0.000000 0.000000 0.000000 Nd\n0.742630 0.097168 0.579739 Ni\n0.242725 0.598312 0.079182 Ni\n0.757275 0.401688 0.920818 Ni\n0.257370 0.902832 0.420261 Ni\n0.097168 0.742630 0.579739 Ni\n0.598312 0.242725 0.079182 Ni\n0.401688 0.757275 0.920818 Ni\n0.902832 0.257370 0.420261 Ni\n0.679967 0.998257 0.839166 Ni\n0.179176 0.499450 0.338692 Ni\n0.820824 0.500550 0.661308 Ni\n0.320033 0.001743 0.160834 Ni\n0.500550 0.820824 0.661308 Ni\n0.001743 0.320033 0.160834 Ni\n0.998257 0.679967 0.839166 Ni\n0.499450 0.179176 0.338692 Ni\n0.239899 0.239899 0.919229 Ni\n0.740761 0.740761 0.419291 Ni\n0.259239 0.259239 0.580709 Ni\n0.760101 0.760101 0.080771 Ni\n0.418523 0.418523 0.740866 Ni\n0.918185 0.918185 0.239745 Ni\n0.081815 0.081815 0.760255 Ni\n0.581477 0.581477 0.259134 Ni\n0.504172 0.251569 0.622693 Sn\n0.002847 0.740119 0.128802 Sn\n0.997153 0.259881 0.871198 Sn\n0.495828 0.748431 0.377307 Sn\n0.251569 0.504172 0.622693 Sn\n0.740119 0.002847 0.128802 Sn\n0.259881 0.997153 0.871198 Sn\n0.748431 0.495828 0.377307 Sn\n0.680638 0.189028 0.935326 Sn\n0.191210 0.682744 0.436682 Sn\n0.808790 0.317256 0.563318 Sn\n0.319362 0.810972 0.064674 Sn\n0.317256 0.808790 0.563318 Sn\n0.810972 0.319362 0.064674 Sn\n0.189028 0.680638 0.935326 Sn\n0.682744 0.191210 0.436682 Sn\n0.684247 0.684247 0.558762 Sn\n0.193489 0.193489 0.062503 Sn\n0.806511 0.806511 0.937497 Sn\n0.315753 0.315753 0.441238 Sn\n0.559485 0.559485 0.686235 Sn\n0.062403 0.062403 0.192838 Sn\n0.937597 0.937597 0.807162 Sn\n0.440515 0.440515 0.313765 Sn\n0.812276 0.555735 0.814986 Sn\n0.313271 0.056880 0.315967 Sn\n0.686729 0.943120 0.684033 Sn\n0.187724 0.444265 0.185014 Sn\n0.555735 0.812276 0.814986 Sn\n0.056880 0.313271 0.315967 Sn\n0.943120 0.686729 0.684033 Sn\n0.444265 0.187724 0.185014 Sn\n0.055203 0.316713 0.685175 Sn\n0.554759 0.817557 0.186958 Sn\n0.445241 0.182443 0.813042 Sn\n0.944797 0.683287 0.314825 Sn\n0.182443 0.445241 0.813042 Sn\n0.683287 0.944797 0.314825 Sn\n0.316713 0.055203 0.685175 Sn\n0.817557 0.554759 0.186958 Sn\n0.129671 0.129671 0.501764 Sn\n0.628369 0.628369 0.002281 Sn\n0.371631 0.371631 0.997719 Sn\n0.870329 0.870329 0.498236 Sn\n0.001552 0.001552 0.630366 Sn\n0.500767 0.500767 0.130717 Sn\n0.499233 0.499233 0.869283 Sn\n0.998448 0.998448 0.369634 Sn\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"Sn"
],
"chemical_system": "Nd-Ni-Sn",
"density": 8.100227300195478,
"density_atomic": 0.04692868780080706,
"volume": 1747.3320444853732,
"volume_molar": 12.832536007743293,
"formula_full": "Nd9 Ni24 Sn49",
"formula_reduced": "Nd9Ni24Sn49",
"formula_anonymous": "A9B24C49",
"energy": -407.57129338,
"energy_per_atom": -4.9703816265853655,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.224000Z",
"spacegroup": 12
},
{
"id": "mp-866200",
"created_at": "2022-09-04T14:39:08.420907Z",
"structure_string": "Li2 Sm1 Tl1\n1.0\n0.000000 3.475553 3.475553\n3.475553 0.000000 3.475553\n3.475553 3.475553 0.000000\nLi Sm Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
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"elements": [
"Li",
"Sm",
"Tl"
],
"chemical_system": "Li-Sm-Tl",
"density": 7.290083353010702,
"density_atomic": 0.047638518700843124,
"volume": 83.96566705020588,
"volume_molar": 12.641326649590845,
"formula_full": "Li2 Sm1 Tl1",
"formula_reduced": "Li2SmTl",
"formula_anonymous": "ABC2",
"energy": -11.90908257,
"energy_per_atom": -2.9772706425,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:25.651000Z",
"spacegroup": 225
},
{
"id": "mp-1211907",
"created_at": "2022-09-04T14:39:08.418941Z",
"structure_string": "Mg10 Cr2 Si8 O36\n1.0\n5.333645 0.000000 0.000000\n-2.647664 4.670994 0.000000\n-0.169142 -0.263317 29.478535\nMg Cr Si O\n10 2 8 36\ndirect\n0.991841 0.382030 0.468322 Mg\n0.650807 0.035507 0.716738 Mg\n0.002910 0.682145 0.716518 Mg\n0.997488 0.365796 0.965298 Mg\n0.649804 0.338713 0.216915 Mg\n0.325422 0.357098 0.716407 Mg\n0.333756 0.031367 0.468193 Mg\n0.002458 0.043193 0.216697 Mg\n0.651601 0.711860 0.965025 Mg\n0.325934 0.690961 0.216797 Mg\n0.259613 0.973780 0.970701 Cr\n0.602445 0.637195 0.464131 Cr\n0.660601 0.027045 0.311309 Si\n0.328173 0.023208 0.622009 Si\n0.994973 0.358998 0.622005 Si\n0.992561 0.354059 0.122374 Si\n0.659241 0.357148 0.811142 Si\n0.326412 0.692480 0.810963 Si\n0.326982 0.361679 0.311292 Si\n0.326269 0.019396 0.122245 Si\n0.626733 0.054397 0.938623 O\n0.176548 0.685441 0.104164 O\n0.655207 0.353057 0.755203 O\n0.682145 0.022008 0.496328 O\n0.996973 0.354974 0.178161 O\n0.980662 0.011106 0.745619 O\n0.994848 0.183031 0.330399 O\n0.960924 0.725912 0.495271 O\n0.675698 0.690030 0.187948 O\n0.321643 0.687290 0.755094 O\n0.658230 0.204912 0.103339 O\n0.314042 0.733999 0.001138 O\n0.672533 0.706151 0.687685 O\n0.332025 0.027769 0.677828 O\n0.505317 0.025319 0.829279 O\n0.332975 0.024144 0.178079 O\n0.027217 0.745076 0.931347 O\n0.184582 0.213913 0.603768 O\n0.997108 0.364437 0.677817 O\n0.642806 0.394592 0.432071 O\n0.139196 0.166723 0.103613 O\n0.138662 0.690743 0.603454 O\n0.944012 0.993292 0.440523 O\n0.655974 0.027300 0.255492 O\n0.019901 0.026999 0.001582 O\n0.661135 0.167293 0.603303 O\n0.319666 0.357163 0.255486 O\n0.358540 0.695548 0.434214 O\n0.611293 0.325592 0.994074 O\n0.993618 0.536084 0.829660 O\n0.506420 0.206950 0.330177 O\n0.482877 0.515155 0.829843 O\n0.976416 0.691989 0.245861 O\n0.340635 0.339713 0.938838 O\n0.372944 0.412950 0.503256 O\n0.483205 0.695294 0.329381 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Mg-O-Si",
"density": 2.5950152090922196,
"density_atomic": 0.07625155677324152,
"volume": 734.4112352556155,
"volume_molar": 7.897728275776412,
"formula_full": "Mg10 Cr2 Si8 O36",
"formula_reduced": "Mg5Cr(Si2O9)2",
"formula_anonymous": "AB4C5D18",
"energy": -400.96550333,
"energy_per_atom": -7.16009827375,
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"energy_uncorrected": -372.23550333,
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"updated_at": "2021-11-28T01:34:26.610000Z",
"spacegroup": 1
},
{
"id": "mp-1020724",
"created_at": "2022-09-04T14:39:08.413669Z",
"structure_string": "Na14 Al8 P18 O64\n1.0\n14.223634 0.000000 0.000000\n0.000000 14.223634 0.000000\n0.000000 0.000000 6.237383\nNa Al P O\n14 8 18 64\ndirect\n0.923031 0.259025 0.592268 Na\n0.576969 0.759025 0.907732 Na\n0.076969 0.740975 0.592268 Na\n0.423031 0.240975 0.907732 Na\n0.740975 0.923031 0.407732 Na\n0.240975 0.576969 0.092268 Na\n0.259025 0.076969 0.407732 Na\n0.759025 0.423031 0.092268 Na\n0.000000 0.500000 0.815384 Na\n0.500000 0.000000 0.684616 Na\n0.500000 0.000000 0.184616 Na\n0.000000 0.500000 0.315384 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.820859 0.122122 0.137133 Al\n0.679141 0.622122 0.362867 Al\n0.179141 0.877878 0.137133 Al\n0.320859 0.377878 0.362867 Al\n0.877878 0.820859 0.862867 Al\n0.377878 0.679141 0.637133 Al\n0.122122 0.179141 0.862867 Al\n0.622122 0.320859 0.637133 Al\n0.127722 0.242042 0.350081 P\n0.372278 0.742042 0.149919 P\n0.872278 0.757958 0.350081 P\n0.627722 0.257958 0.149919 P\n0.757958 0.127722 0.649919 P\n0.257958 0.372278 0.850081 P\n0.242042 0.872278 0.649919 P\n0.742042 0.627722 0.850081 P\n0.961791 0.299637 0.100539 P\n0.538209 0.799637 0.399461 P\n0.038209 0.700363 0.100539 P\n0.461791 0.200363 0.399461 P\n0.700363 0.961791 0.899461 P\n0.200363 0.538209 0.600539 P\n0.299637 0.038209 0.899461 P\n0.799637 0.461791 0.600539 P\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 P\n0.927066 0.398983 0.060897 O\n0.572934 0.898983 0.439103 O\n0.072934 0.601017 0.060897 O\n0.427066 0.101017 0.439103 O\n0.601017 0.927066 0.939103 O\n0.101017 0.572934 0.560897 O\n0.398983 0.072934 0.939103 O\n0.898983 0.427066 0.560897 O\n0.041937 0.313645 0.288130 O\n0.458063 0.813645 0.211870 O\n0.958063 0.686355 0.288130 O\n0.541937 0.186355 0.211870 O\n0.686355 0.041937 0.711870 O\n0.186355 0.458063 0.788130 O\n0.313645 0.958063 0.711870 O\n0.813645 0.541937 0.788130 O\n0.887505 0.235991 0.204022 O\n0.612495 0.735991 0.295978 O\n0.112495 0.764009 0.204022 O\n0.387505 0.264009 0.295978 O\n0.764009 0.887505 0.795978 O\n0.264009 0.612495 0.704022 O\n0.235991 0.112495 0.795978 O\n0.735991 0.387505 0.704022 O\n0.010903 0.255967 0.906588 O\n0.489097 0.755967 0.593412 O\n0.989097 0.744033 0.906588 O\n0.510903 0.244033 0.593412 O\n0.744033 0.010903 0.093412 O\n0.244033 0.489097 0.406588 O\n0.255967 0.989097 0.093412 O\n0.755967 0.510903 0.406588 O\n0.211476 0.304881 0.379291 O\n0.288524 0.804881 0.120709 O\n0.788524 0.695119 0.379291 O\n0.711476 0.195119 0.120709 O\n0.695119 0.211476 0.620709 O\n0.195119 0.288524 0.879291 O\n0.304881 0.788524 0.620709 O\n0.804881 0.711476 0.879291 O\n0.096468 0.192818 0.557150 O\n0.403532 0.692818 0.942850 O\n0.903532 0.807182 0.557150 O\n0.596468 0.307182 0.942850 O\n0.807182 0.096468 0.442850 O\n0.307182 0.403532 0.057150 O\n0.192818 0.903532 0.442850 O\n0.692818 0.596468 0.057150 O\n0.137300 0.168714 0.171636 O\n0.362700 0.668714 0.328364 O\n0.862700 0.831286 0.171636 O\n0.637300 0.331286 0.328364 O\n0.831286 0.137300 0.828364 O\n0.331286 0.362700 0.671636 O\n0.168714 0.862700 0.828364 O\n0.668714 0.637300 0.671636 O\n0.931648 0.052253 0.152503 O\n0.568352 0.552253 0.347497 O\n0.068352 0.947747 0.152503 O\n0.431648 0.447747 0.347497 O\n0.947747 0.931648 0.847497 O\n0.447747 0.568352 0.652503 O\n0.052253 0.068352 0.847497 O\n0.552253 0.431648 0.652503 O\n",
"nsites": 104,
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],
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"density_atomic": 0.0824156692940858,
"volume": 1261.8959585087434,
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"formula_full": "Na14 Al8 P18 O64",
"formula_reduced": "Na7Al4P9O32",
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"energy": -759.5859362399999,
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"updated_at": "2021-11-28T01:34:30.600000Z",
"spacegroup": 114
},
{
"id": "mp-1095586",
"created_at": "2022-09-04T14:39:08.412457Z",
"structure_string": "Li2 Ga2 H8\n1.0\n3.232627 -3.498538 0.000000\n3.232627 3.498538 0.000000\n0.000000 0.000000 6.134912\nLi Ga H\n2 2 8\ndirect\n0.576637 0.423363 0.750000 Li\n0.423363 0.576637 0.250000 Li\n0.179704 0.820296 0.750000 Ga\n0.820296 0.179704 0.250000 Ga\n0.327148 0.672852 0.546899 H\n0.672852 0.327148 0.453101 H\n0.327148 0.672852 0.953101 H\n0.672852 0.327148 0.046899 H\n0.849494 0.748655 0.750000 H\n0.748655 0.849494 0.250000 H\n0.150506 0.251345 0.250000 H\n0.251345 0.150506 0.750000 H\n",
"nsites": 12,
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"elements": [
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"Ga",
"H"
],
"chemical_system": "Ga-H-Li",
"density": 1.9312979730079598,
"density_atomic": 0.08647702119895184,
"volume": 138.76518679329172,
"volume_molar": 6.963862395474131,
"formula_full": "Li2 Ga2 H8",
"formula_reduced": "LiGaH4",
"formula_anonymous": "ABC4",
"energy": -39.53150096,
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"spacegroup": 63
},
{
"id": "mp-770371",
"created_at": "2022-09-04T14:39:08.411520Z",
"structure_string": "Li4 Ti3 Mn2 Fe3 O16\n1.0\n2.953437 5.187335 0.000000\n-2.953437 5.187335 0.000000\n0.000000 0.350066 9.591464\nLi Ti Mn Fe O\n4 3 2 3 16\ndirect\n0.667768 0.667768 0.107426 Li\n0.988185 0.988185 0.011110 Li\n0.997470 0.997470 0.501709 Li\n0.334012 0.334012 0.600305 Li\n0.331670 0.831349 0.786173 Ti\n0.831349 0.331670 0.786173 Ti\n0.176936 0.176936 0.284063 Ti\n0.669314 0.669314 0.513811 Mn\n0.337657 0.337657 0.017097 Mn\n0.827303 0.827303 0.785506 Fe\n0.181044 0.662637 0.289849 Fe\n0.662637 0.181044 0.289849 Fe\n0.341705 0.837291 0.403912 O\n0.521002 0.521002 0.658079 O\n0.655686 0.655686 0.894049 O\n0.999933 0.999933 0.687216 O\n0.009648 0.009648 0.197517 O\n0.837291 0.341705 0.403912 O\n0.515053 0.954533 0.656017 O\n0.954533 0.515053 0.656017 O\n0.153803 0.153803 0.888682 O\n0.833236 0.833236 0.404735 O\n0.045404 0.478177 0.156181 O\n0.478177 0.045404 0.156181 O\n0.326257 0.326257 0.398401 O\n0.166017 0.666835 0.896044 O\n0.489609 0.489609 0.166105 O\n0.666835 0.166017 0.896044 O\n",
"nsites": 28,
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],
"chemical_system": "Fe-Li-Mn-O-Ti",
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"volume": 293.8914176969046,
"volume_molar": 6.320912448309696,
"formula_full": "Li4 Ti3 Mn2 Fe3 O16",
"formula_reduced": "Li4Ti3Mn2Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -222.45099107,
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"updated_at": "2021-11-28T01:34:38.298000Z",
"spacegroup": 8
},
{
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