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{
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"results": [
{
"id": "mp-1075025",
"created_at": "2022-09-04T14:40:19.110276Z",
"structure_string": "Mg6 Si8\n1.0\n5.352971 0.000000 0.000000\n1.309164 6.847476 0.000000\n2.315276 2.534157 6.982504\nMg Si\n6 8\ndirect\n0.055497 0.479980 0.221102 Mg\n0.541501 0.744416 0.116744 Mg\n0.323069 0.734558 0.523807 Mg\n0.056554 0.962030 0.887176 Mg\n0.911605 0.417412 0.634219 Mg\n0.697265 0.244058 0.129548 Mg\n0.891628 0.829211 0.328859 Si\n0.953357 0.597054 0.868989 Si\n0.540492 0.385611 0.447749 Si\n0.265950 0.136891 0.490548 Si\n0.211442 0.077301 0.204714 Si\n0.477480 0.193334 0.841666 Si\n0.422887 0.564886 0.880545 Si\n0.657832 0.879989 0.677723 Si\n",
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{
"id": "mp-867921",
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"updated_at": "2021-11-28T01:37:48.597000Z",
"spacegroup": 225
},
{
"id": "mp-972831",
"created_at": "2022-09-04T14:45:06.580944Z",
"structure_string": "Si2 Ge2 N4 O2\n1.0\n5.008923 0.000000 0.000000\n0.000000 5.385999 0.000000\n0.000000 2.440701 4.806357\nSi Ge N O\n2 2 4 2\ndirect\n0.314439 0.665166 0.481891 Si\n0.814439 0.334834 0.518109 Si\n0.316131 0.019492 0.824338 Ge\n0.816131 0.980508 0.175662 Ge\n0.675126 0.086938 0.826390 N\n0.654679 0.652784 0.425296 N\n0.154679 0.347216 0.574704 N\n0.175126 0.913062 0.173610 N\n0.243623 0.748873 0.732040 O\n0.743623 0.251127 0.267960 O\n",
"nsites": 10,
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"elements": [
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"N",
"O"
],
"chemical_system": "Ge-N-O-Si",
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"density_atomic": 0.07712112397980427,
"volume": 129.66615998255813,
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"formula_full": "Si2 Ge2 N4 O2",
"formula_reduced": "SiGeN2O",
"formula_anonymous": "ABCD2",
"energy": -76.97506713,
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"updated_at": "2021-11-28T01:36:48.897000Z",
"spacegroup": 4
},
{
"id": "mp-1018795",
"created_at": "2022-09-04T14:44:07.524324Z",
"structure_string": "Mg4 Sn2\n1.0\n2.529209 -4.380719 0.000000\n2.529209 4.380719 0.000000\n0.000000 0.000000 6.273907\nMg Sn\n4 2\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.750000 Mg\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.750000 Sn\n",
"nsites": 6,
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"formula_full": "Mg4 Sn2",
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"formula_anonymous": "AB2",
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"spacegroup": 194
},
{
"id": "mp-1029112",
"created_at": "2022-09-04T14:47:09.136040Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n1.724366 -2.986689 0.000000\n1.724366 2.986689 0.000000\n0.000000 0.000000 39.359164\nTe Mo W S\n6 2 2 2\ndirect\n0.000000 0.000000 0.704856 Te\n0.333333 0.666667 0.046876 Te\n0.333333 0.666667 0.422567 Te\n0.333333 0.666667 0.140996 Te\n0.333333 0.666667 0.516667 Te\n0.000000 0.000000 0.610263 Te\n0.000000 0.000000 0.093912 Mo\n0.000000 0.000000 0.469618 Mo\n0.333333 0.666667 0.281789 W\n0.333333 0.666667 0.657603 W\n0.000000 0.000000 0.319730 S\n0.000000 0.000000 0.243870 S\n",
"nsites": 12,
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"S"
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"density_atomic": 0.029599606088671675,
"volume": 405.4108005373972,
"volume_molar": 20.345340887170746,
"formula_full": "Te6 Mo2 W2 S2",
"formula_reduced": "Te3MoWS",
"formula_anonymous": "ABCD3",
"energy": -81.86483968,
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"updated_at": "2021-11-28T01:37:54.708000Z",
"spacegroup": 156
},
{
"id": "mp-15776",
"created_at": "2022-09-04T14:45:53.059603Z",
"structure_string": "Zn1 Ga2 Se4\n1.0\n-2.818514 2.818514 5.535914\n2.818514 -2.818514 5.535914\n2.818514 2.818514 -5.535914\nZn Ga Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.397641 0.891027 0.023094 Se\n0.108973 0.132067 0.506614 Se\n0.625453 0.602359 0.493386 Se\n0.867933 0.374547 0.976906 Se\n",
"nsites": 7,
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"elements": [
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"Ga",
"Se"
],
"chemical_system": "Ga-Se-Zn",
"density": 4.915218017446364,
"density_atomic": 0.039793150201491316,
"volume": 175.90967200525037,
"volume_molar": 15.133611512300703,
"formula_full": "Zn1 Ga2 Se4",
"formula_reduced": "Zn(GaSe2)2",
"formula_anonymous": "AB2C4",
"energy": -27.70651061,
"energy_per_atom": -3.958072944285714,
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"updated_at": "2021-11-28T01:37:12.905000Z",
"spacegroup": 82
},
{
"id": "mp-1395833",
"created_at": "2022-09-04T14:46:53.962576Z",
"structure_string": "Zn1 Sn2 N2\n1.0\n3.352326 0.000000 0.000000\n0.000000 3.352326 0.000000\n0.000000 0.000000 8.064209\nZn Sn N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.694173 Sn\n0.500000 0.500000 0.305827 Sn\n0.500000 0.000000 0.145810 N\n0.000000 0.500000 0.854190 N\n",
"nsites": 5,
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"elements": [
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"Sn",
"N"
],
"chemical_system": "N-Sn-Zn",
"density": 6.062000871825286,
"density_atomic": 0.05517162030923237,
"volume": 90.62630337799422,
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"formula_full": "Zn1 Sn2 N2",
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"energy": -25.38982579,
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"updated_at": "2021-11-28T01:37:45.258000Z",
"spacegroup": 115
},
{
"id": "mp-707811",
"created_at": "2022-09-04T14:41:07.690961Z",
"structure_string": "Zr4 H24 N4 O4 F20\n1.0\n7.608249 0.000000 0.000000\n0.000000 6.871552 0.000000\n0.000000 4.589124 10.500277\nZr H N O F\n4 24 4 4 20\ndirect\n0.558138 0.721354 0.543725 Zr\n0.941862 0.721354 0.043725 Zr\n0.441862 0.278646 0.456275 Zr\n0.058138 0.278646 0.956275 Zr\n0.453594 0.463248 0.807106 H\n0.046406 0.463248 0.307106 H\n0.546406 0.536752 0.192894 H\n0.953594 0.536752 0.692894 H\n0.657826 0.502484 0.807644 H\n0.842174 0.502484 0.307644 H\n0.342174 0.497516 0.192356 H\n0.157826 0.497516 0.692356 H\n0.065875 0.833781 0.295174 H\n0.434125 0.833781 0.795174 H\n0.934125 0.166219 0.704826 H\n0.565875 0.166219 0.204826 H\n0.935997 0.884046 0.394041 H\n0.564003 0.884046 0.894041 H\n0.064003 0.115954 0.605959 H\n0.435997 0.115954 0.105959 H\n0.151977 0.823224 0.434442 H\n0.348023 0.823224 0.934442 H\n0.848023 0.176776 0.565558 H\n0.651977 0.176776 0.065558 H\n0.101848 0.057057 0.318447 H\n0.398152 0.057057 0.818447 H\n0.898152 0.942943 0.681553 H\n0.601848 0.942943 0.181553 H\n0.064778 0.900395 0.361352 N\n0.435222 0.900395 0.861352 N\n0.935222 0.099605 0.638648 N\n0.564778 0.099605 0.138648 N\n0.546898 0.571346 0.765327 O\n0.953102 0.571346 0.265327 O\n0.453102 0.428654 0.234673 O\n0.046898 0.428654 0.734673 O\n0.571102 0.988662 0.596695 F\n0.928898 0.988662 0.096695 F\n0.428898 0.011338 0.403305 F\n0.071102 0.011338 0.903305 F\n0.297382 0.691915 0.600677 F\n0.202618 0.691915 0.100677 F\n0.702618 0.308085 0.399323 F\n0.797382 0.308085 0.899323 F\n0.816897 0.713416 0.611256 F\n0.683103 0.713416 0.111256 F\n0.183103 0.286584 0.388744 F\n0.316897 0.286584 0.888744 F\n0.708239 0.807913 0.383667 F\n0.791761 0.807913 0.883667 F\n0.291761 0.192087 0.616333 F\n0.208239 0.192087 0.116333 F\n0.598243 0.396352 0.587729 F\n0.901757 0.396352 0.087729 F\n0.401757 0.603648 0.412271 F\n0.098243 0.603648 0.912271 F\n",
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],
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"formula_full": "Zr4 H24 N4 O4 F20",
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"energy": -328.97730271,
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"updated_at": "2021-11-28T01:35:13.513000Z",
"spacegroup": 14
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{
"id": "mp-1225042",
"created_at": "2022-09-04T14:44:58.736688Z",
"structure_string": "Ga3 Te9 Pd32\n1.0\n14.640401 -3.852589 0.000000\n14.640401 3.852589 0.000000\n13.626601 0.000000 6.595417\nGa Te Pd\n3 9 32\ndirect\n0.790892 0.790892 0.790892 Ga\n0.949173 0.949173 0.949173 Ga\n0.448989 0.448989 0.448989 Ga\n0.606005 0.606005 0.606005 Te\n0.106461 0.106461 0.106461 Te\n0.878789 0.195345 0.519601 Te\n0.519601 0.878789 0.195345 Te\n0.195345 0.519601 0.878789 Te\n0.017409 0.698437 0.382405 Te\n0.382405 0.017409 0.698437 Te\n0.698437 0.382405 0.017409 Te\n0.290431 0.290431 0.290431 Te\n0.085692 0.825978 0.584911 Pd\n0.584911 0.085692 0.825978 Pd\n0.825978 0.584911 0.085692 Pd\n0.078650 0.327053 0.594043 Pd\n0.594043 0.078650 0.327053 Pd\n0.327053 0.594043 0.078650 Pd\n0.296191 0.829143 0.564780 Pd\n0.564780 0.296191 0.829143 Pd\n0.829143 0.564780 0.296191 Pd\n0.066035 0.328990 0.795127 Pd\n0.795127 0.066035 0.328990 Pd\n0.328990 0.795127 0.066035 Pd\n0.509353 0.509353 0.509353 Pd\n0.009596 0.009596 0.009596 Pd\n0.887979 0.887979 0.887979 Pd\n0.387810 0.387810 0.387810 Pd\n0.230858 0.230858 0.230858 Pd\n0.732477 0.732477 0.732477 Pd\n0.167336 0.167336 0.167336 Pd\n0.666930 0.666930 0.666930 Pd\n0.960667 0.230169 0.603170 Pd\n0.603170 0.960667 0.230169 Pd\n0.230169 0.603170 0.960667 Pd\n0.097817 0.732347 0.466267 Pd\n0.466267 0.097817 0.732347 Pd\n0.732347 0.466267 0.097817 Pd\n0.299095 0.933816 0.662866 Pd\n0.662866 0.299095 0.933816 Pd\n0.933816 0.662866 0.299095 Pd\n0.156703 0.437215 0.801000 Pd\n0.801001 0.156703 0.437215 Pd\n0.437215 0.801000 0.156703 Pd\n",
"nsites": 44,
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"volume": 744.0085175931184,
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"formula_full": "Ga3 Te9 Pd32",
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"updated_at": "2021-11-28T01:36:46.171000Z",
"spacegroup": 146
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{
"id": "mp-1228149",
"created_at": "2022-09-04T14:40:24.307361Z",
"structure_string": "Ba3 Sr9 Al4 O16 F4\n1.0\n6.952299 0.000000 0.000000\n0.000000 6.952299 0.000000\n0.000000 0.000000 11.290532\nBa Sr Al O F\n3 9 4 16 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.669007 0.170157 0.750532 Sr\n0.170157 0.669007 0.249468 Sr\n0.829843 0.330993 0.249468 Sr\n0.330993 0.829843 0.750532 Sr\n0.330993 0.170157 0.249468 Sr\n0.829843 0.669007 0.750532 Sr\n0.669007 0.829843 0.249468 Sr\n0.170157 0.330993 0.750532 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.636501 0.141346 0.102870 O\n0.138278 0.637951 0.603735 O\n0.363499 0.858654 0.102870 O\n0.861722 0.362049 0.603735 O\n0.858654 0.636501 0.102870 O\n0.362049 0.138278 0.603735 O\n0.141346 0.363499 0.102870 O\n0.637951 0.861722 0.603735 O\n0.858654 0.363499 0.897130 O\n0.362049 0.861722 0.396265 O\n0.141346 0.636501 0.897130 O\n0.637951 0.138278 0.396265 O\n0.636501 0.858654 0.897130 O\n0.138278 0.362049 0.396265 O\n0.363499 0.141346 0.897130 O\n0.861722 0.637951 0.396265 O\n0.000000 0.000000 0.750295 F\n0.500000 0.500000 0.246723 F\n0.000000 0.000000 0.249705 F\n0.500000 0.500000 0.753277 F\n",
"nsites": 36,
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"volume": 545.7217829746344,
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"formula_full": "Ba3 Sr9 Al4 O16 F4",
"formula_reduced": "Ba3Sr9Al4(O4F)4",
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{
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"created_at": "2022-09-04T14:42:48.109348Z",
"structure_string": "Ca4 Al8 Si8 H16 O40\n1.0\n5.933739 0.000000 0.000000\n0.000000 8.854022 0.000000\n0.000000 0.000000 13.222380\nCa Al Si H O\n4 8 8 16 40\ndirect\n0.750000 0.082449 0.251505 Ca\n0.250000 0.917551 0.748495 Ca\n0.250000 0.582449 0.248495 Ca\n0.750000 0.417551 0.751505 Ca\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.750000 0.730112 0.131029 Si\n0.250000 0.269888 0.868971 Si\n0.250000 0.230112 0.368971 Si\n0.750000 0.769888 0.631029 Si\n0.750000 0.727300 0.365034 Si\n0.250000 0.272700 0.634966 Si\n0.250000 0.227300 0.134966 Si\n0.750000 0.772700 0.865034 Si\n0.750000 0.384098 0.172835 H\n0.250000 0.615902 0.827165 H\n0.250000 0.884098 0.327165 H\n0.750000 0.115902 0.672835 H\n0.750000 0.446814 0.287767 H\n0.250000 0.553186 0.712233 H\n0.250000 0.946814 0.212233 H\n0.750000 0.053186 0.787767 H\n0.750000 0.281701 0.031329 H\n0.250000 0.718299 0.968671 H\n0.250000 0.781701 0.468671 H\n0.750000 0.218299 0.531329 H\n0.750000 0.312903 0.403887 H\n0.250000 0.687097 0.596113 H\n0.250000 0.812903 0.096113 H\n0.750000 0.187097 0.903887 H\n0.750000 0.799500 0.248263 O\n0.250000 0.200500 0.751737 O\n0.250000 0.299500 0.251737 O\n0.750000 0.700500 0.748263 O\n0.027431 0.120009 0.121368 O\n0.527431 0.879991 0.878632 O\n0.972569 0.620009 0.378632 O\n0.472569 0.379991 0.621368 O\n0.972569 0.879991 0.878632 O\n0.472569 0.120009 0.121368 O\n0.027431 0.379991 0.621368 O\n0.527431 0.620009 0.378632 O\n0.021369 0.129887 0.384891 O\n0.521369 0.870113 0.615109 O\n0.978631 0.629887 0.115109 O\n0.478631 0.370113 0.884891 O\n0.978631 0.870113 0.615109 O\n0.478631 0.129887 0.384891 O\n0.021369 0.370113 0.884891 O\n0.521369 0.629887 0.115109 O\n0.750000 0.887204 0.062246 O\n0.250000 0.112796 0.937754 O\n0.250000 0.387204 0.437754 O\n0.750000 0.612796 0.562246 O\n0.750000 0.884729 0.433680 O\n0.250000 0.115271 0.566320 O\n0.250000 0.384729 0.066320 O\n0.750000 0.615271 0.933680 O\n0.750000 0.390184 0.051763 O\n0.250000 0.609816 0.948237 O\n0.250000 0.890184 0.448237 O\n0.750000 0.109816 0.551763 O\n0.750000 0.379538 0.462425 O\n0.250000 0.620462 0.537575 O\n0.250000 0.879538 0.037575 O\n0.750000 0.120462 0.962425 O\n0.750000 0.355064 0.246883 O\n0.250000 0.644936 0.753117 O\n0.250000 0.855064 0.253117 O\n0.750000 0.144936 0.746883 O\n",
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"formula_full": "Ca4 Al8 Si8 H16 O40",
"formula_reduced": "CaAl2Si2(H2O5)2",
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"formation_energy": null,
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"energy_uncorrected": -513.3605526,
"band_gap": 5.3279,
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"updated_at": "2021-11-28T01:35:50.192000Z",
"spacegroup": 62
},
{
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"formula_full": "Ba2 H2 I2",
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"updated_at": "2021-11-28T01:37:21.471000Z",
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}
]
}