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{
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{
"id": "mp-11272",
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{
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"structure_string": "Mg5 Sn1\n1.0\n5.483066 -2.765403 0.000000\n5.483066 2.765403 0.000000\n4.088325 0.000000 4.582255\nMg Sn\n5 1\ndirect\n0.000000 0.666880 0.333120 Mg\n0.833103 0.833103 0.833103 Mg\n0.666880 0.333120 0.000000 Mg\n0.333120 0.000000 0.666880 Mg\n0.166897 0.166897 0.166897 Mg\n0.500000 0.500000 0.500000 Sn\n",
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"formula_full": "Mg5 Sn1",
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"spacegroup": 155
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{
"id": "mp-759018",
"created_at": "2022-09-04T14:44:22.412579Z",
"structure_string": "Li4 Mn8 P12 O48\n1.0\n8.489626 0.000000 0.000000\n0.005610 8.501290 0.000000\n0.002819 0.018776 11.827462\nLi Mn P O\n4 8 12 48\ndirect\n0.287077 0.724194 0.318624 Li\n0.787707 0.774275 0.818520 Li\n0.936807 0.082916 0.289078 Li\n0.938552 0.416044 0.710991 Li\n0.250010 0.531575 0.116522 Mn\n0.251858 0.965272 0.879237 Mn\n0.255138 0.040339 0.383885 Mn\n0.257869 0.465450 0.618414 Mn\n0.750606 0.536026 0.379204 Mn\n0.748928 0.967186 0.616616 Mn\n0.744611 0.034988 0.114249 Mn\n0.741904 0.458995 0.887886 Mn\n0.037996 0.749208 0.501693 P\n0.109366 0.607964 0.854285 P\n0.106760 0.895879 0.144031 P\n0.398960 0.391158 0.354552 P\n0.395899 0.107822 0.646849 P\n0.457790 0.247796 0.000400 P\n0.534841 0.750442 0.001496 P\n0.609733 0.893118 0.353728 P\n0.608020 0.603568 0.644663 P\n0.894511 0.395348 0.147101 P\n0.897681 0.106371 0.854427 P\n0.959344 0.251622 0.500151 P\n0.058932 0.355557 0.579256 O\n0.057124 0.143816 0.421193 O\n0.075067 0.403907 0.159666 O\n0.076657 0.098823 0.839703 O\n0.157310 0.934408 0.024547 O\n0.157842 0.565691 0.974112 O\n0.149781 0.842433 0.420203 O\n0.145690 0.654135 0.581002 O\n0.159256 0.728143 0.179830 O\n0.150636 0.777092 0.821631 O\n0.172235 0.018125 0.230399 O\n0.172078 0.482106 0.770557 O\n0.319945 0.513641 0.274148 O\n0.318677 0.985250 0.725658 O\n0.349661 0.277334 0.678575 O\n0.349675 0.223592 0.321364 O\n0.351583 0.341129 0.081684 O\n0.350739 0.155995 0.919898 O\n0.344707 0.435812 0.473647 O\n0.345875 0.067995 0.525587 O\n0.427256 0.902857 0.338217 O\n0.428184 0.597477 0.662638 O\n0.440583 0.641444 0.078519 O\n0.440908 0.856372 0.921543 O\n0.554535 0.355290 0.920876 O\n0.558325 0.144024 0.078627 O\n0.578487 0.399382 0.340353 O\n0.576880 0.098596 0.659228 O\n0.656369 0.933357 0.474588 O\n0.655762 0.566355 0.523953 O\n0.646618 0.842334 0.080341 O\n0.648076 0.658067 0.920360 O\n0.648583 0.722706 0.321562 O\n0.659034 0.772510 0.679895 O\n0.692143 0.015265 0.276307 O\n0.693692 0.484572 0.723943 O\n0.817201 0.517017 0.225764 O\n0.818326 0.985180 0.774222 O\n0.850533 0.223302 0.177450 O\n0.850428 0.276615 0.823056 O\n0.853460 0.343215 0.418389 O\n0.853107 0.159143 0.581890 O\n0.843624 0.432465 0.025979 O\n0.842937 0.064062 0.973374 O\n0.925595 0.907682 0.161263 O\n0.925396 0.595179 0.839356 O\n0.940588 0.644929 0.422055 O\n0.941288 0.858065 0.577970 O\n",
"nsites": 72,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.1259330615470375,
"density_atomic": 0.08434659309852273,
"volume": 853.6207255685948,
"volume_molar": 7.139755784760291,
"formula_full": "Li4 Mn8 P12 O48",
"formula_reduced": "LiMn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -552.1212073400001,
"energy_per_atom": -7.668350101944445,
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"spacegroup": 1
},
{
"id": "mp-20768",
"created_at": "2022-09-04T14:44:23.114951Z",
"structure_string": "Zn1 Fe1 Sb1\n1.0\n0.000000 3.110076 3.110076\n3.110076 0.000000 3.110076\n3.110076 3.110076 0.000000\nZn Fe Sb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Fe\n0.000000 0.000000 0.000000 Sb\n",
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"elements": [
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"Fe",
"Sb"
],
"chemical_system": "Fe-Sb-Zn",
"density": 6.707140286187257,
"density_atomic": 0.049862982685497215,
"volume": 60.164872585381026,
"volume_molar": 12.077377717220989,
"formula_full": "Zn1 Fe1 Sb1",
"formula_reduced": "ZnFeSb",
"formula_anonymous": "ABC",
"energy": -12.70668584,
"energy_per_atom": -4.2355619466666665,
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"updated_at": "2021-11-28T01:36:38.955000Z",
"spacegroup": 216
},
{
"id": "mp-21848",
"created_at": "2022-09-04T14:44:23.143000Z",
"structure_string": "F8\n1.0\n4.462100 0.000000 0.000000\n0.000000 4.462100 0.000000\n0.000000 0.000000 4.462100\nF\n8\ndirect\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.500000 F\n0.250000 0.500000 0.000000 F\n0.750000 0.500000 0.000000 F\n0.500000 0.000000 0.250000 F\n0.500000 0.000000 0.750000 F\n0.000000 0.750000 0.500000 F\n0.000000 0.250000 0.500000 F\n",
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"volume": 88.84191209506102,
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"formula_full": "F8",
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"energy": -9.20466202,
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},
{
"id": "mp-1196454",
"created_at": "2022-09-04T14:44:23.162881Z",
"structure_string": "Cu8 H52 C8 S8 N4 O44\n1.0\n17.524058 0.000000 0.000000\n0.000000 7.006015 0.000000\n0.000000 6.940112 10.514288\nCu H C S N O\n8 52 8 8 4 44\ndirect\n0.462516 0.001753 0.244973 Cu\n0.037484 0.001753 0.744973 Cu\n0.537484 0.998247 0.755027 Cu\n0.962516 0.998247 0.255027 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.573678 0.867473 0.388562 H\n0.926322 0.867473 0.888562 H\n0.426322 0.132527 0.611438 H\n0.073678 0.132527 0.111438 H\n0.423462 0.222004 0.007467 H\n0.076538 0.222004 0.507467 H\n0.576538 0.777996 0.992533 H\n0.923462 0.777996 0.492533 H\n0.403455 0.953627 0.086417 H\n0.096545 0.953627 0.586417 H\n0.596545 0.046373 0.913583 H\n0.903455 0.046373 0.413583 H\n0.560571 0.305071 0.151236 H\n0.939429 0.305071 0.651236 H\n0.439429 0.694929 0.848764 H\n0.060571 0.694929 0.348764 H\n0.565825 0.202833 0.065155 H\n0.934175 0.202833 0.565155 H\n0.434175 0.797167 0.934845 H\n0.065825 0.797167 0.434845 H\n0.178796 0.266854 0.775404 H\n0.321204 0.266854 0.275404 H\n0.821204 0.733146 0.224596 H\n0.678796 0.733146 0.724596 H\n0.232936 0.489072 0.668931 H\n0.267064 0.489072 0.168931 H\n0.767064 0.510928 0.331069 H\n0.732936 0.510928 0.831069 H\n0.288641 0.137529 0.717576 H\n0.211359 0.137529 0.217576 H\n0.711359 0.862471 0.282424 H\n0.788641 0.862471 0.782424 H\n0.348662 0.289209 0.762720 H\n0.151338 0.289209 0.262720 H\n0.651338 0.710791 0.237280 H\n0.848662 0.710791 0.737280 H\n0.294075 0.044800 0.880546 H\n0.205925 0.044800 0.380546 H\n0.705925 0.955200 0.119454 H\n0.794075 0.955200 0.619454 H\n0.185255 0.544202 0.829200 H\n0.314745 0.544202 0.329200 H\n0.814745 0.455798 0.170800 H\n0.685255 0.455798 0.670800 H\n0.233228 0.285997 0.946863 H\n0.266772 0.285997 0.446863 H\n0.766772 0.714003 0.053137 H\n0.733228 0.714003 0.553137 H\n0.287561 0.528032 0.829448 H\n0.212439 0.528032 0.329448 H\n0.712439 0.471968 0.170552 H\n0.787561 0.471968 0.670552 H\n0.295396 0.193856 0.782594 C\n0.204604 0.193856 0.282594 C\n0.704604 0.806144 0.217406 C\n0.795396 0.806144 0.717406 C\n0.234245 0.433124 0.848070 C\n0.265755 0.433124 0.348070 C\n0.765755 0.566876 0.151930 C\n0.734245 0.566876 0.651930 C\n0.356170 0.761539 0.482912 S\n0.143830 0.761539 0.982912 S\n0.643830 0.238461 0.517088 S\n0.856170 0.238461 0.017088 S\n0.472829 0.557642 0.193558 S\n0.027171 0.557642 0.693558 S\n0.527171 0.442358 0.806442 S\n0.972829 0.442358 0.306442 S\n0.230650 0.348323 0.762721 N\n0.269350 0.348323 0.262721 N\n0.769350 0.651677 0.237279 N\n0.730650 0.651677 0.737279 N\n0.519632 0.844566 0.412738 O\n0.980368 0.844566 0.912738 O\n0.480368 0.155434 0.587262 O\n0.019632 0.155434 0.087262 O\n0.441992 0.320769 0.270334 O\n0.058008 0.320769 0.770334 O\n0.558008 0.679231 0.729666 O\n0.941992 0.679231 0.229666 O\n0.547734 0.555335 0.135522 O\n0.952266 0.555335 0.635522 O\n0.452266 0.444665 0.864478 O\n0.047734 0.444665 0.364478 O\n0.417992 0.712292 0.088120 O\n0.082008 0.712292 0.588120 O\n0.582008 0.287708 0.911880 O\n0.917992 0.287708 0.411880 O\n0.483502 0.647456 0.275195 O\n0.016498 0.647456 0.775195 O\n0.516498 0.352544 0.724805 O\n0.983502 0.352544 0.224805 O\n0.361383 0.912169 0.340566 O\n0.138617 0.912169 0.840566 O\n0.638617 0.087831 0.659434 O\n0.861383 0.087831 0.159434 O\n0.395743 0.875589 0.540680 O\n0.104257 0.875589 0.040680 O\n0.604257 0.124411 0.459320 O\n0.895743 0.124411 0.959320 O\n0.393266 0.535164 0.528077 O\n0.106734 0.535164 0.028077 O\n0.606734 0.464836 0.471923 O\n0.893266 0.464836 0.971923 O\n0.276396 0.722674 0.522868 O\n0.223604 0.722674 0.022868 O\n0.723604 0.277326 0.477132 O\n0.776396 0.277326 0.977132 O\n0.401947 0.093284 0.090391 O\n0.098053 0.093284 0.590391 O\n0.598053 0.906716 0.909609 O\n0.901947 0.906716 0.409609 O\n0.560522 0.156633 0.155840 O\n0.939478 0.156633 0.655840 O\n0.439478 0.843367 0.844160 O\n0.060522 0.843367 0.344160 O\n",
"nsites": 124,
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"volume": 1290.8792309362634,
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"formula_full": "Cu8 H52 C8 S8 N4 O44",
"formula_reduced": "Cu2H13C2S2NO11",
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"energy": -697.53955404,
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"updated_at": "2021-11-28T01:36:36.759000Z",
"spacegroup": 14
},
{
"id": "mp-754130",
"created_at": "2022-09-04T14:44:23.174985Z",
"structure_string": "Li1 Mn4 O8\n1.0\n-5.749518 0.000000 0.000000\n0.000000 3.067914 -5.293434\n-2.874759 -1.890648 -4.974229\nLi Mn O\n1 4 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.729033 0.768258 0.034908 O\n0.763590 0.724449 0.472819 O\n0.731605 0.273022 0.536791 O\n0.236058 0.768258 0.034908 O\n0.763942 0.231742 0.965092 O\n0.268395 0.726978 0.463209 O\n0.236410 0.275551 0.527181 O\n0.270967 0.231742 0.965092 O\n",
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"volume": 145.28185193273623,
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"formula_full": "Li1 Mn4 O8",
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},
{
"id": "mp-1217991",
"created_at": "2022-09-04T14:44:23.190399Z",
"structure_string": "Ta1 Cu3 Te2 Se2\n1.0\n0.000000 5.880199 -0.033059\n0.000000 -0.033059 5.880199\n5.869494 0.000000 0.000000\nTa Cu Te Se\n1 3 2 2\ndirect\n0.000000 0.000000 0.993781 Ta\n0.000000 0.500000 0.989618 Cu\n0.500000 0.000000 0.989618 Cu\n0.000000 0.000000 0.503379 Cu\n0.737271 0.737271 0.258340 Te\n0.262729 0.262729 0.258340 Te\n0.758068 0.241932 0.753462 Se\n0.241932 0.758068 0.753462 Se\n",
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{
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"structure_string": "Br4 O16\n1.0\n13.183833 0.000000 0.000000\n0.000000 5.504168 0.000000\n0.000000 0.769720 6.904319\nBr O\n4 16\ndirect\n0.516309 0.185133 0.770954 Br\n0.016309 0.814867 0.229046 Br\n0.481991 0.401885 0.080029 Br\n0.981991 0.598115 0.919971 Br\n0.259430 0.176739 0.007747 O\n0.759430 0.823261 0.992253 O\n0.246141 0.943567 0.016482 O\n0.746141 0.056433 0.983518 O\n0.254329 0.841691 0.858785 O\n0.754329 0.158309 0.141215 O\n0.241249 0.293526 0.483011 O\n0.741249 0.706474 0.516989 O\n0.214116 0.505328 0.494777 O\n0.714116 0.494672 0.505223 O\n0.428004 0.785783 0.431829 O\n0.928004 0.214217 0.568171 O\n0.542892 0.920171 0.663725 O\n0.042892 0.079829 0.336275 O\n0.471639 0.802545 0.274530 O\n0.971639 0.197455 0.725470 O\n",
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"elements": [
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],
"chemical_system": "Br-O",
"density": 1.9077457222817216,
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"formula_full": "Br4 O16",
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"updated_at": "2021-11-28T01:36:26.479000Z",
"spacegroup": 4
},
{
"id": "mp-1218957",
"created_at": "2022-09-04T14:44:23.199947Z",
"structure_string": "Sm1 Zn1 Si1\n1.0\n2.082652 -3.607259 0.000000\n2.082652 3.607259 0.000000\n0.000000 0.000000 4.169285\nSm Zn Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Sm\n0.666667 0.333333 0.500000 Zn\n0.000000 0.000000 0.500000 Si\n",
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"chemical_system": "Si-Sm-Zn",
"density": 6.463894500006747,
"density_atomic": 0.04788898611706892,
"volume": 62.644884413844785,
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"formula_full": "Sm1 Zn1 Si1",
"formula_reduced": "SmZnSi",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:36:30.307000Z",
"spacegroup": 187
},
{
"id": "mp-1106023",
"created_at": "2022-09-04T14:44:23.204058Z",
"structure_string": "Ni4 Sb12\n1.0\n-4.626230 4.626230 4.626230\n4.626230 -4.626230 4.626230\n4.626230 4.626230 -4.626230\nNi Sb\n4 12\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.159633 0.821560 0.661927 Sb\n0.840367 0.178440 0.338073 Sb\n0.840367 0.502295 0.661927 Sb\n0.159633 0.497705 0.338073 Sb\n0.821560 0.661927 0.159633 Sb\n0.178440 0.338073 0.840367 Sb\n0.502295 0.661927 0.840367 Sb\n0.497705 0.338073 0.159633 Sb\n0.661927 0.159633 0.821560 Sb\n0.338073 0.840367 0.178440 Sb\n0.661927 0.840367 0.502295 Sb\n0.338073 0.159633 0.497705 Sb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ni-Sb",
"density": 7.110596678522262,
"density_atomic": 0.04039971762421657,
"volume": 396.0423720983934,
"volume_molar": 14.906393198130136,
"formula_full": "Ni4 Sb12",
"formula_reduced": "NiSb3",
"formula_anonymous": "AB3",
"energy": -77.22946891000001,
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"updated_at": "2021-11-28T01:36:36.973000Z",
"spacegroup": 204
},
{
"id": "mp-569109",
"created_at": "2022-09-04T14:44:24.637296Z",
"structure_string": "Mn2 Bi2 Se4 I2\n1.0\n2.066778 6.768306 0.000000\n-2.066778 6.768306 0.000000\n0.000000 0.330205 10.153099\nMn Bi Se I\n2 2 4 2\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.210976 0.210976 0.189054 Bi\n0.789024 0.789024 0.810946 Bi\n0.429543 0.429543 0.756663 Se\n0.134602 0.134602 0.942098 Se\n0.570457 0.570457 0.243337 Se\n0.865398 0.865398 0.057902 Se\n0.134608 0.134608 0.570510 I\n0.865392 0.865392 0.429490 I\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Bi-I-Mn-Se",
"density": 6.415722739297212,
"density_atomic": 0.03520445036318374,
"volume": 284.0549957984245,
"volume_molar": 17.10619168279321,
"formula_full": "Mn2 Bi2 Se4 I2",
"formula_reduced": "MnBiSe2I",
"formula_anonymous": "ABCD2",
"energy": -49.77218547,
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"updated_at": "2021-11-28T01:36:24.950000Z",
"spacegroup": 12
}
]
}