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{
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"results": [
{
"id": "mp-1228344",
"created_at": "2022-09-04T14:39:47.182372Z",
"structure_string": "Ba6 Ho2 Al2 Rh2 O15\n1.0\n2.978459 -5.138456 0.000000\n2.978459 5.138456 0.000000\n0.000000 0.000000 14.891051\nBa Ho Al Rh O\n6 2 2 2 15\ndirect\n0.330599 0.669401 0.188845 Ba\n0.330599 0.669401 0.811155 Ba\n0.004820 0.995180 0.000000 Ba\n0.668653 0.331347 0.645606 Ba\n0.668653 0.331347 0.354394 Ba\n0.993672 0.006328 0.500000 Ba\n0.995931 0.004069 0.247844 Ho\n0.995931 0.004069 0.752156 Ho\n0.658224 0.341776 0.114590 Al\n0.658224 0.341776 0.885410 Al\n0.326138 0.673862 0.584849 Rh\n0.326138 0.673862 0.415151 Rh\n0.831105 0.658881 0.159192 O\n0.827646 0.172354 0.142226 O\n0.341119 0.168895 0.159192 O\n0.831105 0.658881 0.840808 O\n0.827646 0.172354 0.857774 O\n0.341119 0.168895 0.840808 O\n0.170001 0.829999 0.330955 O\n0.652242 0.825202 0.339398 O\n0.174798 0.347758 0.339398 O\n0.170001 0.829999 0.669045 O\n0.652242 0.825202 0.660602 O\n0.174798 0.347758 0.660602 O\n0.617936 0.382064 0.000000 O\n0.003338 0.521690 0.500000 O\n0.478310 0.996662 0.500000 O\n",
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"volume": 455.80555630332464,
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"formula_full": "Ba6 Ho2 Al2 Rh2 O15",
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"spacegroup": 38
},
{
"id": "mp-1186345",
"created_at": "2022-09-04T14:39:47.191299Z",
"structure_string": "Ni1 Pd1 O3\n1.0\n3.690086 0.000000 0.000000\n0.000000 3.690086 0.000000\n0.000000 0.000000 3.690086\nNi Pd O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Ni1 Pd1 O3",
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"formula_anonymous": "ABC3",
"energy": -26.51799903,
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"updated_at": "2021-11-28T01:34:32.237000Z",
"spacegroup": 221
},
{
"id": "mp-667383",
"created_at": "2022-09-04T14:39:47.192251Z",
"structure_string": "Si28 O56\n1.0\n4.318362 12.662258 0.000000\n-4.318362 12.662258 0.000000\n0.000000 8.517508 14.642963\nSi O\n28 56\ndirect\n0.758384 0.127556 0.213270 Si\n0.440984 0.809634 0.887502 Si\n0.759096 0.390862 0.098140 Si\n0.555999 0.921065 0.220524 Si\n0.842558 0.470597 0.598093 Si\n0.559016 0.190366 0.112498 Si\n0.470597 0.842558 0.598093 Si\n0.078935 0.444001 0.779476 Si\n0.595705 0.965261 0.597877 Si\n0.241616 0.872444 0.786730 Si\n0.444001 0.078935 0.779476 Si\n0.965261 0.595705 0.597877 Si\n0.190366 0.559016 0.112498 Si\n0.127556 0.758384 0.213270 Si\n0.529403 0.157442 0.401907 Si\n0.404295 0.034739 0.402123 Si\n0.809634 0.440984 0.887502 Si\n0.622650 0.991176 0.906050 Si\n0.609138 0.240904 0.901860 Si\n0.240904 0.609138 0.901860 Si\n0.034739 0.404295 0.402123 Si\n0.008824 0.377350 0.093950 Si\n0.872444 0.241616 0.786730 Si\n0.991176 0.622650 0.906050 Si\n0.390862 0.759096 0.098140 Si\n0.377350 0.008824 0.093950 Si\n0.157442 0.529403 0.401907 Si\n0.921065 0.555999 0.220524 Si\n0.484531 0.931548 0.328510 O\n0.068038 0.598290 0.495705 O\n0.518179 0.055837 0.385397 O\n0.347325 0.347325 0.409929 O\n0.639089 0.178555 0.004970 O\n0.784004 0.784004 0.611201 O\n0.155634 0.657758 0.317620 O\n0.515469 0.068452 0.671490 O\n0.844366 0.342242 0.682380 O\n0.141612 0.595833 0.886210 O\n0.404167 0.858388 0.113790 O\n0.931708 0.931708 0.213118 O\n0.419563 0.989751 0.178644 O\n0.353055 0.808707 0.847873 O\n0.204238 0.765355 0.829167 O\n0.409002 0.968465 0.832698 O\n0.215996 0.215996 0.388799 O\n0.068452 0.515469 0.671490 O\n0.598290 0.068038 0.495705 O\n0.595833 0.141612 0.886210 O\n0.359594 0.359594 0.125580 O\n0.055837 0.518179 0.385397 O\n0.858388 0.404167 0.113790 O\n0.234645 0.795762 0.170833 O\n0.989751 0.419563 0.178644 O\n0.191293 0.646945 0.152127 O\n0.646945 0.191293 0.152127 O\n0.652675 0.652675 0.590071 O\n0.439030 0.439030 0.884916 O\n0.765355 0.204238 0.829167 O\n0.560970 0.560970 0.115084 O\n0.401710 0.931962 0.504295 O\n0.728915 0.728915 0.208500 O\n0.590998 0.031535 0.167302 O\n0.821445 0.360911 0.995030 O\n0.968465 0.409002 0.832698 O\n0.814294 0.814294 0.915928 O\n0.068292 0.068292 0.786882 O\n0.185706 0.185706 0.084072 O\n0.000000 0.500000 0.000000 O\n0.931548 0.484531 0.328510 O\n0.342242 0.844366 0.682380 O\n0.580437 0.010249 0.821356 O\n0.010249 0.580437 0.821356 O\n0.640406 0.640406 0.874420 O\n0.271085 0.271085 0.791500 O\n0.481821 0.944163 0.614603 O\n0.360911 0.821445 0.995030 O\n0.500000 0.000000 0.000000 O\n0.178555 0.639089 0.004970 O\n0.931962 0.401710 0.504295 O\n0.808707 0.353055 0.847873 O\n0.795762 0.234645 0.170833 O\n0.657758 0.155634 0.317620 O\n0.031535 0.590998 0.167302 O\n0.944163 0.481821 0.614603 O\n",
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"elements": [
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"chemical_system": "O-Si",
"density": 1.7445321206863595,
"density_atomic": 0.05245539015056421,
"volume": 1601.3606944661433,
"volume_molar": 11.480499416198175,
"formula_full": "Si28 O56",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -702.72689959,
"energy_per_atom": -8.365796423690476,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:24.343000Z",
"spacegroup": 12
},
{
"id": "mp-1205643",
"created_at": "2022-09-04T14:39:47.193693Z",
"structure_string": "Ba2 Ce1 Pa1 O6\n1.0\n-4.521407 -4.521407 0.000000\n-4.521407 0.000000 -4.521407\n0.000000 -4.521407 -4.521407\nBa Ce Pa O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Pa\n0.756284 0.756284 0.243716 O\n0.243716 0.243716 0.756284 O\n0.756284 0.243716 0.756284 O\n0.243716 0.756284 0.243716 O\n0.243716 0.756284 0.756284 O\n0.756284 0.243716 0.243716 O\n",
"nsites": 10,
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"Ce",
"Pa",
"O"
],
"chemical_system": "Ba-Ce-O-Pa",
"density": 6.663255379752162,
"density_atomic": 0.05409401253196718,
"volume": 184.86334313045163,
"volume_molar": 11.132730736957587,
"formula_full": "Ba2 Ce1 Pa1 O6",
"formula_reduced": "Ba2CePaO6",
"formula_anonymous": "ABC2D6",
"energy": -85.41068808,
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"updated_at": "2021-11-28T01:34:24.809000Z",
"spacegroup": 225
},
{
"id": "mp-1215492",
"created_at": "2022-09-04T14:39:47.202243Z",
"structure_string": "Yb4 Sm1 S5\n1.0\n-1.995919 1.995919 14.208607\n1.995919 -1.995919 14.208607\n1.995919 1.995919 -14.208607\nYb Sm S\n4 1 5\ndirect\n0.399488 0.399488 0.000000 Yb\n0.799651 0.799651 0.000000 Yb\n0.200349 0.200349 0.000000 Yb\n0.600512 0.600512 0.000000 Yb\n0.000000 0.000000 0.000000 Sm\n0.100267 0.100267 0.000000 S\n0.500000 0.500000 0.000000 S\n0.899733 0.899733 0.000000 S\n0.300219 0.300219 0.000000 S\n0.699781 0.699781 0.000000 S\n",
"nsites": 10,
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"elements": [
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"Sm",
"S"
],
"chemical_system": "S-Sm-Yb",
"density": 7.355049377734033,
"density_atomic": 0.04416748616662747,
"volume": 226.41089334977605,
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"formula_full": "Yb4 Sm1 S5",
"formula_reduced": "Yb4SmS5",
"formula_anonymous": "AB4C5",
"energy": -55.99578511,
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"updated_at": "2021-11-28T01:34:23.837000Z",
"spacegroup": 139
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{
"id": "mp-7379",
"created_at": "2022-09-04T14:39:47.201825Z",
"structure_string": "Tl4 Cd4 Sb4\n1.0\n4.985254 0.000000 0.000000\n0.000000 8.521635 0.000000\n0.000000 0.000000 8.537611\nTl Cd Sb\n4 4 4\ndirect\n0.750000 0.994914 0.177763 Tl\n0.250000 0.005086 0.822237 Tl\n0.750000 0.494914 0.322237 Tl\n0.250000 0.505086 0.677763 Tl\n0.250000 0.657765 0.088495 Cd\n0.750000 0.842235 0.588495 Cd\n0.250000 0.157765 0.411505 Cd\n0.750000 0.342235 0.911505 Cd\n0.750000 0.701161 0.904175 Sb\n0.250000 0.798839 0.404175 Sb\n0.750000 0.201161 0.595825 Sb\n0.250000 0.298839 0.095825 Sb\n",
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"formula_full": "Tl4 Cd4 Sb4",
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"spacegroup": 62
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{
"id": "mp-771669",
"created_at": "2022-09-04T14:39:47.205761Z",
"structure_string": "Li5 Mn5 O12\n1.0\n5.038607 0.000000 0.000000\n2.458894 4.473545 0.000000\n1.376746 0.143269 10.277442\nLi Mn O\n5 5 12\ndirect\n0.041322 0.322098 0.793363 Li\n0.637168 0.310559 0.208897 Li\n0.000000 0.000000 0.000000 Li\n0.362832 0.689441 0.791103 Li\n0.958678 0.677902 0.206637 Li\n0.836062 0.332610 0.500207 Mn\n0.336953 0.324893 0.000119 Mn\n0.663047 0.675107 0.999881 Mn\n0.163938 0.667390 0.499793 Mn\n0.500000 0.000000 0.500000 Mn\n0.962213 0.368851 0.104161 O\n0.662686 0.375603 0.895203 O\n0.890080 0.639805 0.396876 O\n0.525000 0.343063 0.403102 O\n0.475000 0.656937 0.596898 O\n0.815447 0.994704 0.593129 O\n0.109920 0.360195 0.603124 O\n0.337314 0.624397 0.104797 O\n0.630648 0.997411 0.102274 O\n0.037787 0.631149 0.895839 O\n0.369352 0.002589 0.897726 O\n0.184553 0.005296 0.406871 O\n",
"nsites": 22,
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"elements": [
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"density": 3.5939805635403452,
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"volume": 231.65801492753982,
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"formula_full": "Li5 Mn5 O12",
"formula_reduced": "Li5Mn5O12",
"formula_anonymous": "A5B5C12",
"energy": -159.71360035,
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"updated_at": "2021-11-28T01:34:32.428000Z",
"spacegroup": 2
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{
"id": "mp-1234820",
"created_at": "2022-09-04T14:39:47.217406Z",
"structure_string": "Ba2 Mg1 Mo4 Se4 O22\n1.0\n8.120540 0.023639 0.021819\n0.012036 7.178545 -3.660816\n0.024025 -0.018085 9.214054\nBa Mg Mo Se O\n2 1 4 4 22\ndirect\n0.662192 0.257633 0.032672 Ba\n0.155297 0.760349 0.989323 Ba\n0.554180 0.167027 0.654732 Mg\n0.657250 0.847065 0.209960 Mo\n0.151827 0.151928 0.773590 Mo\n0.660425 0.631874 0.772543 Mo\n0.167668 0.369935 0.209260 Mo\n0.826793 0.291255 0.410963 Se\n0.294363 0.124116 0.411874 Se\n0.809144 0.875589 0.591790 Se\n0.304513 0.698207 0.578734 Se\n0.134805 0.567083 0.180233 O\n0.576744 0.808812 0.008276 O\n0.401418 0.920039 0.295265 O\n0.642882 0.870104 0.707949 O\n0.394992 0.626860 0.711758 O\n0.869155 0.847395 0.173895 O\n0.382912 0.343928 0.193977 O\n0.902860 0.358179 0.270441 O\n0.163713 0.048335 0.519880 O\n0.886767 0.082390 0.738201 O\n0.627969 0.414653 0.796095 O\n0.705449 0.487749 0.524690 O\n0.663687 0.152663 0.296392 O\n0.631999 0.627877 0.204185 O\n0.383045 0.147189 0.789825 O\n0.107751 0.180184 0.003982 O\n0.159462 0.123150 0.269459 O\n0.156649 0.847084 0.709803 O\n0.694760 0.974517 0.483638 O\n0.864378 0.703798 0.825490 O\n0.176611 0.506340 0.468015 O\n0.098138 0.382005 0.821679 O\n",
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"density": 4.17953628158326,
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"volume": 536.574852098906,
"volume_molar": 9.79190693216907,
"formula_full": "Ba2 Mg1 Mo4 Se4 O22",
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"energy": -236.32835963,
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"updated_at": "2021-11-28T01:34:40.501000Z",
"spacegroup": 1
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{
"id": "mp-1223149",
"created_at": "2022-09-04T14:39:47.217774Z",
"structure_string": "La6 Zn1 Si2 S14\n1.0\n5.186516 -8.983309 0.000000\n5.186516 8.983309 0.000000\n0.000000 0.000000 5.775868\nLa Zn Si S\n6 1 2 14\ndirect\n0.977195 0.544518 0.251247 La\n0.455482 0.432678 0.251247 La\n0.567322 0.022805 0.251247 La\n0.689242 0.788916 0.750870 La\n0.211084 0.900325 0.750870 La\n0.099675 0.310758 0.750870 La\n0.333333 0.666667 0.487944 Zn\n0.666667 0.333333 0.835485 Si\n0.000000 0.000000 0.337204 Si\n0.666667 0.333333 0.471179 S\n0.000000 0.000000 0.972426 S\n0.090201 0.583508 0.729909 S\n0.416492 0.506693 0.729909 S\n0.493307 0.909799 0.729909 S\n0.576077 0.747896 0.250542 S\n0.252104 0.828181 0.250542 S\n0.171819 0.423923 0.250542 S\n0.809264 0.258292 0.976790 S\n0.741708 0.550973 0.976790 S\n0.449027 0.190736 0.976790 S\n0.857956 0.075634 0.477877 S\n0.924366 0.782322 0.477877 S\n0.217678 0.142044 0.477877 S\n",
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"formula_full": "La6 Zn1 Si2 S14",
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