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{
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"results": [
{
"id": "mp-1239118",
"created_at": "2022-09-04T14:40:16.298035Z",
"structure_string": "Cs2 Li4 H6 O6\n1.0\n0.000000 6.260422 0.000000\n-0.298873 0.000000 6.759199\n5.864314 0.000000 -2.317162\nCs Li H O\n2 4 6 6\ndirect\n0.250000 0.221271 0.189945 Cs\n0.750000 0.778729 0.810055 Cs\n0.548295 0.254979 0.698954 Li\n0.048295 0.745021 0.301046 Li\n0.451705 0.745021 0.301046 Li\n0.951705 0.254979 0.698954 Li\n0.250000 0.055860 0.638402 H\n0.750000 0.944140 0.361598 H\n0.250000 0.587592 0.936688 H\n0.750000 0.412408 0.063312 H\n0.250000 0.728223 0.670265 H\n0.750000 0.271777 0.329735 H\n0.250000 0.739833 0.521524 O\n0.750000 0.260167 0.478476 O\n0.250000 0.733388 0.059542 O\n0.750000 0.266612 0.940458 O\n0.250000 0.214421 0.684056 O\n0.750000 0.785579 0.315944 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cs-H-Li-O",
"density": 2.6944179912348,
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"volume": 243.81544133242167,
"volume_molar": 8.157171706474251,
"formula_full": "Cs2 Li4 H6 O6",
"formula_reduced": "CsLi2(HO)3",
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"energy": -89.35003209999999,
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"updated_at": "2021-11-28T01:35:02.310000Z",
"spacegroup": 11
},
{
"id": "mp-1178803",
"created_at": "2022-09-04T14:40:16.299734Z",
"structure_string": "Zn4 Cu2 C4 N2 Cl12\n1.0\n-3.754731 5.260539 7.728075\n3.754731 -5.260539 7.728075\n3.754731 5.260539 -7.728075\nZn Cu C N Cl\n4 2 4 2 12\ndirect\n0.021666 0.365545 0.023154 Zn\n0.842391 0.998512 0.476846 Zn\n0.478334 0.501488 0.343879 Zn\n0.657609 0.134455 0.156121 Zn\n0.785140 0.535140 0.250000 Cu\n0.714860 0.964860 0.750000 Cu\n0.248995 0.164225 0.413591 C\n0.250633 0.835403 0.086409 C\n0.251005 0.664597 0.915230 C\n0.249367 0.335775 0.584770 C\n0.248933 0.998933 0.250000 N\n0.251067 0.501067 0.750000 N\n0.798039 0.476065 0.993457 Cl\n0.982608 0.804582 0.506543 Cl\n0.701961 0.695418 0.678025 Cl\n0.517392 0.023935 0.821975 Cl\n0.250000 0.587196 0.337196 Cl\n0.750000 0.912804 0.162804 Cl\n0.034491 0.284491 0.750000 Cl\n0.465509 0.215509 0.250000 Cl\n0.856955 0.389873 0.365092 Cl\n0.524782 0.491864 0.134908 Cl\n0.643045 0.008136 0.532918 Cl\n0.975218 0.110127 0.967082 Cl\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Zn",
"Cu",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-N-Zn",
"density": 2.421063328614773,
"density_atomic": 0.039307086023428806,
"volume": 610.5769322532561,
"volume_molar": 15.320750961825386,
"formula_full": "Zn4 Cu2 C4 N2 Cl12",
"formula_reduced": "Zn2CuC2NCl6",
"formula_anonymous": "ABC2D2E6",
"energy": -107.31550647,
"energy_per_atom": -4.47147943625,
"energy_above_hull": null,
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"energy_uncorrected": -99.22550647,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:55.973000Z",
"spacegroup": 24
},
{
"id": "mp-1192335",
"created_at": "2022-09-04T14:40:16.304239Z",
"structure_string": "Nd6 Ga2 Co2 S14\n1.0\n4.960377 -8.591625 0.000000\n4.960377 8.591625 0.000000\n0.000000 0.000000 6.112395\nNd Ga Co S\n6 2 2 14\ndirect\n0.777598 0.627577 0.180244 Nd\n0.372423 0.150021 0.180244 Nd\n0.849979 0.222402 0.180244 Nd\n0.222402 0.372423 0.680244 Nd\n0.627577 0.849979 0.680244 Nd\n0.150021 0.777598 0.680244 Nd\n0.333333 0.666667 0.104102 Ga\n0.666667 0.333333 0.604102 Ga\n0.000000 0.000000 0.490644 Co\n0.000000 0.000000 0.990644 Co\n0.909528 0.481154 0.455133 S\n0.518846 0.428374 0.455133 S\n0.571626 0.090472 0.455133 S\n0.090472 0.518846 0.955133 S\n0.481154 0.571626 0.955133 S\n0.428374 0.909528 0.955133 S\n0.333333 0.666667 0.472314 S\n0.666667 0.333333 0.972314 S\n0.781175 0.910501 0.248175 S\n0.089499 0.870674 0.248175 S\n0.129326 0.218825 0.248175 S\n0.218825 0.089499 0.748175 S\n0.910501 0.129326 0.748175 S\n0.870674 0.781175 0.748175 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nd",
"Ga",
"Co",
"S"
],
"chemical_system": "Co-Ga-Nd-S",
"density": 5.009337216774071,
"density_atomic": 0.046065929232293676,
"volume": 520.9924210792917,
"volume_molar": 13.072873727636189,
"formula_full": "Nd6 Ga2 Co2 S14",
"formula_reduced": "Nd3GaCoS7",
"formula_anonymous": "ABC3D7",
"energy": -148.99564185,
"energy_per_atom": -6.20815174375,
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"updated_at": "2021-11-28T01:34:57.197000Z",
"spacegroup": 173
},
{
"id": "mp-778873",
"created_at": "2022-09-04T14:40:16.308234Z",
"structure_string": "Ba4 Ce8 O16\n1.0\n3.640314 0.000000 0.000000\n0.000000 10.635894 0.000000\n0.000000 0.000000 12.578925\nBa Ce O\n4 8 16\ndirect\n0.250000 0.250120 0.353249 Ba\n0.250000 0.750120 0.146751 Ba\n0.750000 0.749880 0.646751 Ba\n0.750000 0.249880 0.853249 Ba\n0.250000 0.076090 0.611940 Ce\n0.250000 0.576090 0.888060 Ce\n0.750000 0.923910 0.388060 Ce\n0.750000 0.423910 0.111940 Ce\n0.250000 0.581731 0.389192 Ce\n0.250000 0.081731 0.110808 Ce\n0.750000 0.418269 0.610808 Ce\n0.750000 0.918269 0.889192 Ce\n0.250000 0.285011 0.674053 O\n0.250000 0.785011 0.825947 O\n0.750000 0.714989 0.325947 O\n0.750000 0.214989 0.174053 O\n0.250000 0.377911 0.985135 O\n0.250000 0.877911 0.514865 O\n0.750000 0.622089 0.014865 O\n0.750000 0.122089 0.485135 O\n0.250000 0.487650 0.216256 O\n0.250000 0.987650 0.283744 O\n0.750000 0.512350 0.783744 O\n0.750000 0.012350 0.716256 O\n0.250000 0.066591 0.923719 O\n0.250000 0.566591 0.576281 O\n0.750000 0.933409 0.076281 O\n0.750000 0.433409 0.423719 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Ce",
"O"
],
"chemical_system": "Ba-Ce-O",
"density": 6.5674995888834395,
"density_atomic": 0.05749123755217182,
"volume": 487.03074054703933,
"volume_molar": 10.47488455007611,
"formula_full": "Ba4 Ce8 O16",
"formula_reduced": "BaCe2O4",
"formula_anonymous": "AB2C4",
"energy": -232.40300753,
"energy_per_atom": -8.300107411785714,
"energy_above_hull": null,
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"energy_uncorrected": -221.41100753,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.0032007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.839000Z",
"spacegroup": 62
},
{
"id": "mp-601273",
"created_at": "2022-09-04T14:40:16.313226Z",
"structure_string": "Sc6\n1.0\n1.616966 -2.800667 0.000000\n1.616966 2.800667 0.000000\n0.000000 0.000000 16.385516\nSc\n6\ndirect\n0.529844 0.000000 0.500000 Sc\n0.470156 0.000000 0.000000 Sc\n0.000000 0.470156 0.333333 Sc\n0.470156 0.470156 0.166667 Sc\n0.000000 0.529844 0.833333 Sc\n0.529844 0.529844 0.666667 Sc\n",
"nsites": 6,
"nelements": 1,
"elements": [
"Sc"
],
"chemical_system": "Sc",
"density": 3.018107328995218,
"density_atomic": 0.04042953721031817,
"volume": 148.40634877385435,
"volume_molar": 14.895398699896738,
"formula_full": "Sc6",
"formula_reduced": "Sc",
"formula_anonymous": "A",
"energy": -37.22857284,
"energy_per_atom": -6.20476214,
"energy_above_hull": null,
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"energy_uncorrected": -37.22857284,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:03.478000Z",
"spacegroup": 178
},
{
"id": "mp-774217",
"created_at": "2022-09-04T14:40:16.315256Z",
"structure_string": "Na13 Ti24 O54\n1.0\n8.859649 0.000000 0.000000\n2.955563 10.733921 0.000000\n1.490799 2.537267 11.359938\nNa Ti O\n13 24 54\ndirect\n0.572403 0.305424 0.859443 Na\n0.937967 0.302909 0.856839 Na\n0.180355 0.595342 0.727225 Na\n0.843587 0.604240 0.725364 Na\n0.512066 0.602935 0.727345 Na\n0.530552 0.098956 0.716138 Na\n0.165703 0.099148 0.716945 Na\n0.159899 0.900360 0.282930 Na\n0.485847 0.405129 0.273522 Na\n0.154950 0.397849 0.271558 Na\n0.822161 0.397576 0.275099 Na\n0.092549 0.694827 0.141594 Na\n0.717176 0.705710 0.146591 Na\n0.999358 0.002488 0.999012 Ti\n0.667239 0.998686 0.001962 Ti\n0.334195 0.997839 0.001145 Ti\n0.495878 0.508197 0.009076 Ti\n0.171607 0.491775 0.990587 Ti\n0.832856 0.502446 0.000376 Ti\n0.916116 0.814445 0.876207 Ti\n0.583431 0.811555 0.877950 Ti\n0.249751 0.808031 0.879635 Ti\n0.944154 0.883072 0.572779 Ti\n0.614345 0.875394 0.566373 Ti\n0.280059 0.877216 0.569667 Ti\n0.448268 0.374105 0.554222 Ti\n0.116474 0.376613 0.554563 Ti\n0.782727 0.373373 0.557905 Ti\n0.218382 0.624370 0.447334 Ti\n0.883919 0.627418 0.443748 Ti\n0.549630 0.625821 0.442385 Ti\n0.721538 0.119546 0.428158 Ti\n0.389181 0.117940 0.426531 Ti\n0.052067 0.125553 0.431717 Ti\n0.749117 0.187334 0.123751 Ti\n0.418685 0.187849 0.121664 Ti\n0.082236 0.192141 0.120363 Ti\n0.111654 0.694045 0.939039 O\n0.777568 0.695388 0.940209 O\n0.446056 0.694283 0.939540 O\n0.046835 0.942317 0.850158 O\n0.709200 0.943949 0.849284 O\n0.375273 0.945259 0.848657 O\n0.357285 0.489011 0.890416 O\n0.020829 0.487015 0.888211 O\n0.691161 0.483006 0.893014 O\n0.798962 0.126671 0.955788 O\n0.130697 0.123600 0.950967 O\n0.468563 0.123093 0.954623 O\n0.953367 0.780527 0.726110 O\n0.617487 0.783722 0.725519 O\n0.284325 0.781431 0.726477 O\n0.735820 0.991002 0.592943 O\n0.402912 0.991191 0.594187 O\n0.072623 0.991690 0.595252 O\n0.615218 0.319324 0.657371 O\n0.287244 0.312067 0.653089 O\n0.952529 0.318928 0.657316 O\n0.385885 0.552267 0.570445 O\n0.721375 0.551915 0.569750 O\n0.055368 0.552698 0.571041 O\n0.152604 0.783673 0.512740 O\n0.821601 0.778481 0.518422 O\n0.487709 0.778127 0.517408 O\n0.514200 0.217121 0.486128 O\n0.179868 0.217517 0.487061 O\n0.844877 0.222326 0.482272 O\n0.279323 0.446013 0.430713 O\n0.611420 0.446294 0.431607 O\n0.947915 0.446064 0.432381 O\n0.051711 0.678931 0.344322 O\n0.719658 0.672018 0.344103 O\n0.379891 0.680286 0.346750 O\n0.931625 0.010026 0.408448 O\n0.595306 0.009156 0.407406 O\n0.260433 0.009297 0.406525 O\n0.714132 0.220287 0.273753 O\n0.381050 0.219784 0.273009 O\n0.048679 0.218953 0.273194 O\n0.867928 0.873587 0.042840 O\n0.534692 0.876082 0.041465 O\n0.198525 0.876284 0.046848 O\n0.309309 0.511119 0.109209 O\n0.975303 0.516434 0.107321 O\n0.645606 0.513211 0.112092 O\n0.622016 0.060049 0.148393 O\n0.285458 0.059627 0.147178 O\n0.958897 0.058667 0.149325 O\n0.554275 0.305753 0.061655 O\n0.221754 0.305570 0.059755 O\n0.888429 0.305403 0.059129 O\n",
"nsites": 91,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.553193955840415,
"density_atomic": 0.08423460044178807,
"volume": 1080.3161589504693,
"volume_molar": 7.149248323628858,
"formula_full": "Na13 Ti24 O54",
"formula_reduced": "Na13Ti24O54",
"formula_anonymous": "A13B24C54",
"energy": -764.4826727899999,
"energy_per_atom": -8.400908492197802,
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"updated_at": "2021-11-28T01:34:54.909000Z",
"spacegroup": 1
},
{
"id": "mp-1215806",
"created_at": "2022-09-04T14:40:16.315445Z",
"structure_string": "Zn4 Si8 Ni12\n1.0\n4.539119 0.000000 0.000000\n0.068699 4.556720 0.000000\n0.133273 0.304402 13.595344\nZn Si Ni\n4 8 12\ndirect\n0.350368 0.830851 0.118703 Zn\n0.348428 0.852039 0.449782 Zn\n0.347791 0.848933 0.782465 Zn\n0.846875 0.666765 0.215521 Zn\n0.844811 0.665874 0.549702 Si\n0.845936 0.661742 0.881931 Si\n0.656812 0.346587 0.056310 Si\n0.654239 0.351068 0.384942 Si\n0.649706 0.344399 0.720140 Si\n0.153545 0.145726 0.279584 Si\n0.163017 0.147861 0.615663 Si\n0.167902 0.148115 0.948182 Si\n0.640837 0.160649 0.219110 Ni\n0.654964 0.161048 0.551437 Ni\n0.655927 0.160243 0.883238 Ni\n0.141354 0.336377 0.113565 Ni\n0.128220 0.357794 0.454205 Ni\n0.131322 0.355289 0.785448 Ni\n0.345932 0.625159 0.290688 Ni\n0.353846 0.627607 0.618621 Ni\n0.356871 0.627435 0.951497 Ni\n0.855299 0.857445 0.036559 Ni\n0.852973 0.867509 0.383685 Ni\n0.853028 0.853485 0.709022 Ni\n",
"nsites": 24,
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"elements": [
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],
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"density": 7.030978104893002,
"density_atomic": 0.08534874298164691,
"volume": 281.19922053404906,
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"formula_full": "Zn4 Si8 Ni12",
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"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:34:49.455000Z",
"spacegroup": 1
},
{
"id": "mp-1186023",
"created_at": "2022-09-04T14:40:16.323356Z",
"structure_string": "Mo1 P3\n1.0\n0.000000 3.031356 3.031356\n3.031356 0.000000 3.031356\n3.031356 3.031356 0.000000\nMo P\n1 3\ndirect\n0.000000 0.000000 0.000000 Mo\n0.250000 0.250000 0.250000 P\n0.750000 0.750000 0.750000 P\n0.500000 0.500000 0.500000 P\n",
"nsites": 4,
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"elements": [
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"density": 5.629258816794205,
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"volume": 55.710983235607145,
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"formula_full": "Mo1 P3",
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"energy": -25.49642699,
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"updated_at": "2021-11-28T01:34:50.579000Z",
"spacegroup": 225
},
{
"id": "mp-1573004",
"created_at": "2022-09-04T14:40:16.323900Z",
"structure_string": "Li4 Mn4 Fe2 O12\n1.0\n5.126375 0.072700 0.000073\n-2.513334 4.468541 0.000103\n0.000138 0.000315 10.295944\nLi Mn Fe O\n4 4 2 12\ndirect\n0.124803 0.621705 0.748367 Li\n0.378285 0.875198 0.251637 Li\n0.624776 0.121667 0.751633 Li\n0.878329 0.375198 0.248366 Li\n0.165635 0.834432 0.499997 Mn\n0.338954 0.661056 0.999994 Mn\n0.665445 0.334541 0.999988 Mn\n0.838921 0.161094 0.500013 Mn\n0.996164 0.003834 0.999989 Fe\n0.495996 0.504003 0.500013 Fe\n0.162960 0.157127 0.596174 O\n0.342770 0.337098 0.096143 O\n0.662897 0.657220 0.903836 O\n0.842873 0.837055 0.403849 O\n0.002799 0.653374 0.098864 O\n0.954214 0.313033 0.887456 O\n0.186978 0.545781 0.387472 O\n0.454220 0.813022 0.612540 O\n0.346619 0.997193 0.901122 O\n0.502745 0.153337 0.401113 O\n0.846666 0.497257 0.598903 O\n0.686949 0.045776 0.112530 O\n",
"nsites": 22,
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"elements": [
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"O"
],
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"density": 3.8500364023492617,
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"volume": 237.7347495212177,
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"formula_full": "Li4 Mn4 Fe2 O12",
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}