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{
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"results": [
{
"id": "mp-1046815",
"created_at": "2022-09-04T14:40:41.310568Z",
"structure_string": "Ba2 Tl2 Co4 O12\n1.0\n-1.833870 1.833870 23.256214\n1.833870 -1.833870 23.256214\n1.833870 1.833870 -23.256214\nBa Tl Co O\n2 2 4 12\ndirect\n0.406757 0.906757 0.500000 Ba\n0.093243 0.593243 0.500000 Ba\n0.973619 0.473619 0.500000 Tl\n0.526381 0.026381 0.500000 Tl\n0.788319 0.288319 0.500000 Co\n0.641772 0.141772 0.500000 Co\n0.858228 0.358228 0.500000 Co\n0.711681 0.211681 0.500000 Co\n0.634120 0.634120 0.000000 O\n0.788034 0.788034 0.000000 O\n0.480466 0.980466 0.500000 O\n0.211966 0.211966 0.000000 O\n0.019534 0.519534 0.500000 O\n0.365880 0.365880 0.000000 O\n0.861691 0.861691 0.000000 O\n0.570740 0.070740 0.500000 O\n0.138309 0.138309 0.000000 O\n0.287936 0.287936 0.000000 O\n0.712064 0.712064 0.000000 O\n0.929260 0.429260 0.500000 O\n",
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{
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"updated_at": "2021-11-28T01:35:06.741000Z",
"spacegroup": 12
},
{
"id": "mp-571109",
"created_at": "2022-09-04T14:40:41.314759Z",
"structure_string": "Li4 Nd4 Si6\n1.0\n2.203210 -9.256158 0.000000\n2.203210 9.256158 0.000000\n0.000000 0.000000 6.828103\nLi Nd Si\n4 4 6\ndirect\n0.188453 0.811547 0.060679 Li\n0.188453 0.811547 0.439321 Li\n0.811547 0.188453 0.939321 Li\n0.811547 0.188453 0.560679 Li\n0.341997 0.658003 0.250000 Nd\n0.658003 0.341997 0.750000 Nd\n0.552548 0.447452 0.250000 Nd\n0.447452 0.552548 0.750000 Nd\n0.719676 0.280324 0.250000 Si\n0.280324 0.719676 0.750000 Si\n0.058095 0.941905 0.925421 Si\n0.941905 0.058095 0.074579 Si\n0.941905 0.058095 0.425421 Si\n0.058095 0.941905 0.574579 Si\n",
"nsites": 14,
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"elements": [
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"Nd",
"Si"
],
"chemical_system": "Li-Nd-Si",
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"density_atomic": 0.050270282165364055,
"volume": 278.49455775774265,
"volume_molar": 11.979524483650545,
"formula_full": "Li4 Nd4 Si6",
"formula_reduced": "Li2Nd2Si3",
"formula_anonymous": "A2B2C3",
"energy": -67.44685362999999,
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"updated_at": "2021-11-28T01:35:02.684000Z",
"spacegroup": 63
},
{
"id": "mp-1221862",
"created_at": "2022-09-04T14:40:41.316851Z",
"structure_string": "Na8 As2 P2 H60 O44\n1.0\n11.039022 0.000000 0.000000\n0.000000 9.381338 0.000000\n0.000000 8.315489 10.506128\nNa As P H O\n8 2 2 60 44\ndirect\n0.853578 0.833038 0.523003 Na\n0.146422 0.833038 0.023003 Na\n0.646145 0.167033 0.477041 Na\n0.353855 0.167033 0.977041 Na\n0.145735 0.843862 0.522982 Na\n0.854265 0.843862 0.022982 Na\n0.355318 0.155367 0.477201 Na\n0.644682 0.155367 0.977201 Na\n0.013318 0.289253 0.105842 As\n0.986682 0.289253 0.605842 As\n0.486063 0.709858 0.894604 P\n0.513937 0.709858 0.394604 P\n0.997741 0.676683 0.916563 H\n0.002259 0.676683 0.416563 H\n0.501123 0.323645 0.082284 H\n0.498877 0.323645 0.582284 H\n0.994252 0.107994 0.498792 H\n0.005748 0.107994 0.998792 H\n0.506280 0.883184 0.504564 H\n0.493720 0.883184 0.004564 H\n0.358037 0.996507 0.353364 H\n0.641963 0.996507 0.853364 H\n0.142252 0.995327 0.649119 H\n0.857748 0.995327 0.149119 H\n0.657216 0.560649 0.604309 H\n0.342784 0.560649 0.104309 H\n0.841810 0.446499 0.390924 H\n0.158190 0.446499 0.890924 H\n0.194756 0.408187 0.129777 H\n0.805244 0.408187 0.629777 H\n0.317310 0.593213 0.873297 H\n0.682690 0.593213 0.373297 H\n0.740394 0.511274 0.721040 H\n0.259606 0.511274 0.221040 H\n0.756691 0.490262 0.278154 H\n0.243309 0.490262 0.778154 H\n0.840440 0.968262 0.668384 H\n0.159560 0.968262 0.168384 H\n0.660208 0.026448 0.332396 H\n0.339792 0.026448 0.832396 H\n0.974170 0.177285 0.355326 H\n0.025830 0.177285 0.855326 H\n0.522142 0.824912 0.645414 H\n0.477858 0.824912 0.145414 H\n0.000389 0.891557 0.816227 H\n0.999611 0.891557 0.316227 H\n0.499834 0.107220 0.184620 H\n0.500166 0.107220 0.684620 H\n0.983501 0.522279 0.187765 H\n0.016499 0.522279 0.687765 H\n0.513583 0.479493 0.811997 H\n0.486417 0.479493 0.311997 H\n0.244165 0.128574 0.283176 H\n0.755835 0.128574 0.783176 H\n0.259697 0.871209 0.717993 H\n0.740303 0.871209 0.217993 H\n0.719198 0.848424 0.719378 H\n0.280802 0.848424 0.219378 H\n0.778583 0.152905 0.282133 H\n0.221417 0.152905 0.782133 H\n0.332988 0.561679 0.585740 H\n0.667012 0.561679 0.085740 H\n0.168833 0.446820 0.407118 H\n0.831167 0.446820 0.907118 H\n0.197222 0.480314 0.626217 H\n0.802778 0.480314 0.126217 H\n0.306460 0.521278 0.376117 H\n0.693540 0.521278 0.876117 H\n0.007289 0.576544 0.274850 H\n0.992711 0.576544 0.774850 H\n0.492621 0.427151 0.723000 H\n0.507379 0.427151 0.223000 H\n0.923715 0.323843 0.193633 O\n0.076285 0.323843 0.693633 O\n0.566516 0.676352 0.816529 O\n0.433484 0.676352 0.316529 O\n0.254411 0.569097 0.617780 O\n0.745589 0.569097 0.117780 O\n0.249870 0.434956 0.380958 O\n0.750130 0.434956 0.880958 O\n0.741473 0.555586 0.631133 O\n0.258527 0.555586 0.131133 O\n0.757158 0.445303 0.368058 O\n0.242842 0.445303 0.868058 O\n0.998536 0.788513 0.908843 O\n0.001464 0.788513 0.408843 O\n0.502297 0.210229 0.092268 O\n0.497703 0.210229 0.592268 O\n0.000541 0.076161 0.148294 O\n0.999459 0.076161 0.648294 O\n0.500182 0.902258 0.855861 O\n0.499818 0.902258 0.355861 O\n0.000447 0.628087 0.184753 O\n0.999553 0.628087 0.684753 O\n0.500868 0.374640 0.813125 O\n0.499132 0.374640 0.313125 O\n0.286139 0.046810 0.365962 O\n0.713861 0.046810 0.865962 O\n0.217312 0.951309 0.635538 O\n0.782688 0.951309 0.135538 O\n0.993721 0.456351 0.945467 O\n0.006279 0.456351 0.445467 O\n0.500595 0.558918 0.040092 O\n0.499405 0.558918 0.540092 O\n0.995481 0.071738 0.443793 O\n0.004519 0.071738 0.943793 O\n0.506389 0.927230 0.554798 O\n0.493611 0.927230 0.054798 O\n0.167242 0.293307 0.142261 O\n0.832758 0.293307 0.642261 O\n0.346275 0.707105 0.859028 O\n0.653725 0.707105 0.359028 O\n0.771390 0.928427 0.644667 O\n0.228610 0.928427 0.144667 O\n0.726494 0.069594 0.356447 O\n0.273506 0.069594 0.856447 O\n",
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"elements": [
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"As",
"P",
"H",
"O"
],
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"density": 1.7706327606276002,
"density_atomic": 0.10661539475358997,
"volume": 1088.0229845614676,
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"formula_full": "Na8 As2 P2 H60 O44",
"formula_reduced": "Na4AsP(H15O11)2",
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"energy": -625.63618217,
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"updated_at": "2021-11-28T01:35:07.789000Z",
"spacegroup": 7
},
{
"id": "mp-1196966",
"created_at": "2022-09-04T14:40:41.325529Z",
"structure_string": "Li2 B12 S8 Cl12 O16\n1.0\n10.238405 0.000000 0.000000\n-2.069283 10.375928 0.000000\n-0.914141 -4.999826 9.343569\nLi B S Cl O\n2 12 8 12 16\ndirect\n0.839058 0.911701 0.242033 Li\n0.160942 0.088299 0.757967 Li\n0.595664 0.649759 0.650527 B\n0.404336 0.350241 0.349473 B\n0.651704 0.586732 0.483179 B\n0.348296 0.413268 0.516821 B\n0.509829 0.665082 0.505590 B\n0.490171 0.334918 0.494410 B\n0.413875 0.608018 0.613239 B\n0.586125 0.391982 0.386761 B\n0.495747 0.494500 0.657807 B\n0.504253 0.505500 0.342193 B\n0.643016 0.480334 0.577287 B\n0.356984 0.519666 0.422713 B\n0.829100 0.099044 0.606490 S\n0.170900 0.900956 0.393510 S\n0.968742 0.193440 0.172338 S\n0.031258 0.806560 0.827662 S\n0.493506 0.884783 0.117999 S\n0.506494 0.115217 0.882001 S\n0.818221 0.547368 0.049117 S\n0.181779 0.452632 0.950883 S\n0.694598 0.809936 0.809008 Cl\n0.305402 0.190064 0.190992 Cl\n0.810391 0.679410 0.466132 Cl\n0.189609 0.320590 0.533868 Cl\n0.518992 0.839870 0.513552 Cl\n0.481008 0.160130 0.486448 Cl\n0.326200 0.724484 0.735938 Cl\n0.673800 0.275516 0.264062 Cl\n0.490048 0.490998 0.824450 Cl\n0.509952 0.509002 0.175550 Cl\n0.792576 0.457795 0.657488 Cl\n0.207424 0.542205 0.342512 Cl\n0.828846 0.044144 0.454565 O\n0.171154 0.955856 0.545435 O\n0.946843 0.098880 0.692314 O\n0.053157 0.901120 0.307686 O\n0.908912 0.055108 0.169856 O\n0.091088 0.944892 0.830144 O\n0.952097 0.192782 0.035553 O\n0.047903 0.807218 0.964447 O\n0.622948 0.883692 0.185104 O\n0.377052 0.116308 0.814896 O\n0.371858 0.805428 0.137502 O\n0.628142 0.194572 0.862498 O\n0.803555 0.694719 0.097187 O\n0.196445 0.305281 0.902813 O\n0.925888 0.530048 0.132847 O\n0.074112 0.469952 0.867153 O\n",
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{
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"structure_string": "Hf1 Mg14 Ti1\n1.0\n6.382614 0.072552 0.000000\n-3.128475 5.418677 0.000000\n0.000000 0.000000 10.195816\nHf Mg Ti\n1 14 1\ndirect\n0.165685 0.832842 0.125000 Hf\n0.165694 0.332847 0.625000 Mg\n0.166095 0.833047 0.625000 Mg\n0.663376 0.333477 0.125000 Mg\n0.666093 0.332714 0.625000 Mg\n0.663376 0.829898 0.125000 Mg\n0.666093 0.833378 0.625000 Mg\n0.330689 0.166386 0.371618 Mg\n0.330689 0.166386 0.878382 Mg\n0.330689 0.664304 0.371618 Mg\n0.330689 0.664304 0.878382 Mg\n0.839223 0.169612 0.370269 Mg\n0.839223 0.169612 0.879731 Mg\n0.838100 0.669050 0.373344 Mg\n0.838100 0.669050 0.876656 Mg\n0.166185 0.333092 0.125000 Ti\n",
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"elements": [
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],
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"formula_full": "Hf1 Mg14 Ti1",
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},
{
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"structure_string": "Cu2 Ag1 Se2 O10\n1.0\n3.080622 4.671368 0.000000\n-3.080622 4.671368 0.000000\n0.000000 4.198894 7.046379\nCu Ag Se O\n2 1 2 10\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Ag\n0.082398 0.082398 0.706545 Se\n0.917602 0.917602 0.293455 Se\n0.178550 0.178550 0.830727 O\n0.821450 0.821450 0.169273 O\n0.216704 0.216704 0.477146 O\n0.783296 0.783296 0.522854 O\n0.729104 0.187101 0.759909 O\n0.187101 0.729104 0.759909 O\n0.270896 0.812899 0.240091 O\n0.812899 0.270896 0.240091 O\n0.678076 0.678076 0.950895 O\n0.321924 0.321924 0.049105 O\n",
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"formula_full": "Cu2 Ag1 Se2 O10",
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},
{
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"created_at": "2022-09-04T14:40:43.383239Z",
"structure_string": "Nb6 Pb3 O18\n1.0\n5.008382 -5.333292 0.000000\n5.008382 5.333292 0.000000\n-0.670897 0.000000 7.285451\nNb Pb O\n6 3 18\ndirect\n0.833531 0.133834 0.476633 Nb\n0.476633 0.833531 0.133834 Nb\n0.133834 0.476633 0.833531 Nb\n0.866166 0.523367 0.166469 Nb\n0.166469 0.866166 0.523367 Nb\n0.523367 0.166469 0.866166 Nb\n0.680873 0.680873 0.680873 Pb\n0.319127 0.319127 0.319127 Pb\n0.000000 0.000000 0.000000 Pb\n0.000198 0.275639 0.718154 O\n0.718154 0.000198 0.275639 O\n0.275639 0.718154 0.000198 O\n0.999802 0.724361 0.281846 O\n0.281846 0.999802 0.724361 O\n0.724361 0.281846 0.999802 O\n0.618168 0.904724 0.905226 O\n0.905226 0.618168 0.904724 O\n0.904724 0.905226 0.618168 O\n0.163738 0.620209 0.620430 O\n0.620430 0.163738 0.620209 O\n0.620209 0.620430 0.163738 O\n0.381832 0.095276 0.094774 O\n0.094774 0.381832 0.095276 O\n0.095276 0.094774 0.381832 O\n0.836262 0.379791 0.379570 O\n0.379570 0.836262 0.379791 O\n0.379791 0.379570 0.836262 O\n",
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