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{
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"results": [
{
"id": "mp-1208884",
"created_at": "2022-09-04T14:40:21.152906Z",
"structure_string": "Sm4 Be4 Si2 O14\n1.0\n7.443933 0.000000 0.000000\n0.000000 7.443933 0.000000\n0.000000 0.000000 4.860745\nSm Be Si O\n4 4 2 14\ndirect\n0.160331 0.339669 0.508578 Sm\n0.839669 0.660331 0.508578 Sm\n0.660331 0.160331 0.491422 Sm\n0.339669 0.839669 0.491422 Sm\n0.634915 0.865085 0.961188 Be\n0.365085 0.134915 0.961188 Be\n0.134915 0.634915 0.038812 Be\n0.865085 0.365085 0.038812 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.178582 O\n0.500000 0.000000 0.821418 O\n0.640289 0.859711 0.287388 O\n0.359711 0.140289 0.287388 O\n0.140289 0.640289 0.712612 O\n0.859711 0.359711 0.712612 O\n0.077540 0.835464 0.194111 O\n0.922460 0.164536 0.194111 O\n0.164536 0.077540 0.805889 O\n0.422460 0.335464 0.805889 O\n0.835464 0.922460 0.805889 O\n0.577540 0.664536 0.805889 O\n0.335464 0.577540 0.194111 O\n0.664536 0.422460 0.194111 O\n",
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"volume": 269.3442751944454,
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"formula_full": "Sm4 Be4 Si2 O14",
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"energy": -199.1282299,
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{
"id": "mp-28914",
"created_at": "2022-09-04T14:40:21.169525Z",
"structure_string": "Cd32 P16 Br24\n1.0\n12.661631 0.000000 0.000000\n0.000000 12.661631 0.000000\n0.000000 0.000000 12.661631\nCd P Br\n32 16 24\ndirect\n0.036124 0.995502 0.254507 Cd\n0.254507 0.036124 0.995502 Cd\n0.995502 0.254507 0.036124 Cd\n0.504498 0.745493 0.536124 Cd\n0.754507 0.463876 0.004498 Cd\n0.004498 0.754507 0.463876 Cd\n0.245493 0.963876 0.495502 Cd\n0.745493 0.536124 0.504498 Cd\n0.495502 0.245493 0.963876 Cd\n0.536124 0.504498 0.745493 Cd\n0.963876 0.495502 0.245493 Cd\n0.463876 0.004498 0.754507 Cd\n0.963876 0.004498 0.745493 Cd\n0.745493 0.963876 0.004498 Cd\n0.004498 0.745493 0.963876 Cd\n0.495502 0.254507 0.463876 Cd\n0.245493 0.536124 0.995502 Cd\n0.995502 0.245493 0.536124 Cd\n0.754507 0.036124 0.504498 Cd\n0.254507 0.463876 0.495502 Cd\n0.504498 0.754507 0.036124 Cd\n0.463876 0.495502 0.254507 Cd\n0.036124 0.504498 0.754507 Cd\n0.536124 0.995502 0.245493 Cd\n0.223494 0.223494 0.223494 Cd\n0.276506 0.776506 0.723494 Cd\n0.723494 0.276506 0.776506 Cd\n0.776506 0.723494 0.276506 Cd\n0.776506 0.776506 0.776506 Cd\n0.723494 0.223494 0.276506 Cd\n0.276506 0.723494 0.223494 Cd\n0.223494 0.276506 0.723494 Cd\n0.109331 0.109331 0.109331 P\n0.390669 0.890669 0.609331 P\n0.609331 0.390669 0.890669 P\n0.890669 0.609331 0.390669 P\n0.890669 0.890669 0.890669 P\n0.609331 0.109331 0.390669 P\n0.390669 0.609331 0.109331 P\n0.109331 0.390669 0.609331 P\n0.449785 0.449785 0.449785 P\n0.050215 0.550215 0.949785 P\n0.949785 0.050215 0.550215 P\n0.550215 0.949785 0.050215 P\n0.550215 0.550215 0.550215 P\n0.949785 0.449785 0.050215 P\n0.050215 0.949785 0.449785 P\n0.449785 0.050215 0.949785 P\n0.183889 0.434269 0.269086 Br\n0.269086 0.183889 0.434269 Br\n0.434269 0.269086 0.183889 Br\n0.065731 0.730914 0.683889 Br\n0.769086 0.316111 0.565731 Br\n0.565731 0.769086 0.316111 Br\n0.230914 0.816111 0.934269 Br\n0.730914 0.683889 0.065731 Br\n0.934269 0.230914 0.816111 Br\n0.683889 0.065731 0.730914 Br\n0.816111 0.934269 0.230914 Br\n0.316111 0.565731 0.769086 Br\n0.816111 0.565731 0.730914 Br\n0.730914 0.816111 0.565731 Br\n0.565731 0.730914 0.816111 Br\n0.934269 0.269086 0.316111 Br\n0.230914 0.683889 0.434269 Br\n0.434269 0.230914 0.683889 Br\n0.769086 0.183889 0.065731 Br\n0.269086 0.316111 0.934269 Br\n0.065731 0.769086 0.183889 Br\n0.316111 0.934269 0.269086 Br\n0.183889 0.065731 0.769086 Br\n0.683889 0.434269 0.230914 Br\n",
"nsites": 72,
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"elements": [
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"P",
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],
"chemical_system": "Br-Cd-P",
"density": 4.916834071619671,
"density_atomic": 0.035470191931085776,
"volume": 2029.8734255480533,
"volume_molar": 16.978032630046886,
"formula_full": "Cd32 P16 Br24",
"formula_reduced": "Cd4P2Br3",
"formula_anonymous": "A2B3C4",
"energy": -204.26758476,
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"spacegroup": 205
},
{
"id": "mp-1192500",
"created_at": "2022-09-04T14:40:21.260936Z",
"structure_string": "La2 Ni10 H14\n1.0\n2.698038 4.658558 0.000000\n2.698038 -4.658558 0.000000\n0.000242 0.000000 -8.616103\nLa Ni H\n2 10 14\ndirect\n0.000093 0.000097 0.469022 La\n0.000097 0.000093 0.969022 La\n0.002713 0.506717 0.247494 Ni\n0.504247 0.997306 0.247465 Ni\n0.493143 0.495748 0.247492 Ni\n0.506717 0.002713 0.747494 Ni\n0.997306 0.504247 0.747465 Ni\n0.495748 0.493143 0.747492 Ni\n0.666628 0.333173 0.492487 Ni\n0.333173 0.666628 0.992487 Ni\n0.666777 0.333438 0.014707 Ni\n0.333438 0.666777 0.514707 Ni\n0.009770 0.514064 0.438713 H\n0.504365 0.990273 0.438766 H\n0.485813 0.495560 0.438623 H\n0.514064 0.009770 0.938713 H\n0.990273 0.504365 0.938766 H\n0.495560 0.485813 0.938623 H\n0.666730 0.333350 0.679937 H\n0.333350 0.666730 0.179937 H\n0.325461 0.157473 0.210058 H\n0.831590 0.674506 0.210028 H\n0.842520 0.167987 0.210027 H\n0.157473 0.325462 0.710058 H\n0.674506 0.831590 0.710028 H\n0.167987 0.842520 0.710027 H\n",
"nsites": 26,
"nelements": 3,
"elements": [
"La",
"Ni",
"H"
],
"chemical_system": "H-La-Ni",
"density": 6.737928873220801,
"density_atomic": 0.12004191119627936,
"volume": 216.59102009370423,
"volume_molar": 5.016698501370289,
"formula_full": "La2 Ni10 H14",
"formula_reduced": "LaNi5H7",
"formula_anonymous": "AB5C7",
"energy": -123.49001357,
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"updated_at": "2021-11-28T01:34:55.079000Z",
"spacegroup": 159
},
{
"id": "mp-864659",
"created_at": "2022-09-04T14:40:35.117822Z",
"structure_string": "Nd2 Ni1 Ir1\n1.0\n0.000000 3.539704 3.539704\n3.539704 0.000000 3.539704\n3.539704 3.539704 0.000000\nNd Ni Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ir-Nd-Ni",
"density": 10.097751883329808,
"density_atomic": 0.04509507938679517,
"volume": 88.70147373931196,
"volume_molar": 13.354319011939506,
"formula_full": "Nd2 Ni1 Ir1",
"formula_reduced": "Nd2NiIr",
"formula_anonymous": "ABC2",
"energy": -25.9322559,
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"updated_at": "2021-11-28T01:34:52.329000Z",
"spacegroup": 225
},
{
"id": "mp-1204716",
"created_at": "2022-09-04T14:40:14.510712Z",
"structure_string": "Sn2 H24 C12 S8 N4\n1.0\n6.208640 4.550283 0.000000\n-6.208640 4.550283 0.000000\n0.000000 4.136139 11.736901\nSn H C S N\n2 24 12 8 4\ndirect\n0.523088 0.476912 0.250000 Sn\n0.476912 0.523088 0.750000 Sn\n0.020167 0.226497 0.631422 H\n0.773503 0.979833 0.868578 H\n0.979833 0.773503 0.368578 H\n0.226497 0.020167 0.131422 H\n0.829789 0.018302 0.639239 H\n0.981698 0.170211 0.860761 H\n0.170211 0.981698 0.360761 H\n0.018302 0.829789 0.139239 H\n0.787020 0.234356 0.639379 H\n0.765644 0.212980 0.860621 H\n0.212980 0.765644 0.360621 H\n0.234356 0.787020 0.139379 H\n0.819607 0.203752 0.342256 H\n0.796248 0.180393 0.157744 H\n0.180393 0.796248 0.657744 H\n0.203752 0.819607 0.842256 H\n0.667874 0.222347 0.465018 H\n0.777653 0.332126 0.034982 H\n0.332126 0.777653 0.534982 H\n0.222347 0.667874 0.965018 H\n0.709573 0.004762 0.464991 H\n0.995238 0.290427 0.035009 H\n0.290427 0.995238 0.535009 H\n0.004762 0.709573 0.964991 H\n0.113092 0.325397 0.414259 C\n0.674603 0.886908 0.085741 C\n0.886908 0.674603 0.585741 C\n0.325397 0.113092 0.914259 C\n0.890601 0.173305 0.605246 C\n0.826695 0.109400 0.894754 C\n0.109399 0.826695 0.394754 C\n0.173305 0.890601 0.105246 C\n0.773660 0.160178 0.435433 C\n0.839822 0.226340 0.064567 C\n0.226340 0.839822 0.564567 C\n0.160178 0.773660 0.935433 C\n0.160322 0.381781 0.266457 S\n0.618219 0.839678 0.233543 S\n0.839678 0.618219 0.733543 S\n0.381781 0.160322 0.766457 S\n0.299857 0.399680 0.471075 S\n0.600320 0.700143 0.028925 S\n0.700143 0.600320 0.528925 S\n0.399680 0.299857 0.971075 S\n0.936340 0.225120 0.480682 N\n0.774880 0.063660 0.019318 N\n0.063660 0.774880 0.519318 N\n0.225120 0.936340 0.980682 N\n",
"nsites": 50,
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"elements": [
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"formula_full": "Sn2 H24 C12 S8 N4",
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"spacegroup": 15
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{
"id": "mp-1028137",
"created_at": "2022-09-04T14:40:21.114067Z",
"structure_string": "Mg14 Zr1 Mn1\n1.0\n6.369678 0.000000 0.000000\n-3.184839 5.516303 -0.000000\n0.000000 0.000000 10.116638\nMg Zr Mn\n14 1 1\ndirect\n0.166030 0.833014 0.125000 Mg\n0.172482 0.836240 0.625000 Mg\n0.666986 0.333970 0.125000 Mg\n0.663760 0.327518 0.625000 Mg\n0.666986 0.833014 0.125000 Mg\n0.663760 0.836240 0.625000 Mg\n0.329276 0.170724 0.372058 Mg\n0.329276 0.170724 0.877942 Mg\n0.329276 0.658552 0.372058 Mg\n0.329276 0.658552 0.877942 Mg\n0.841448 0.170724 0.372058 Mg\n0.841448 0.170724 0.877942 Mg\n0.833333 0.666667 0.377757 Mg\n0.833333 0.666667 0.872243 Mg\n0.166667 0.333333 0.625000 Zr\n0.166667 0.333333 0.125000 Mn\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.272319907777874,
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"volume": 355.4690566252733,
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"formula_full": "Mg14 Zr1 Mn1",
"formula_reduced": "Mg14ZrMn",
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"updated_at": "2021-11-28T01:34:55.030000Z",
"spacegroup": 187
},
{
"id": "mp-1025503",
"created_at": "2022-09-04T14:40:21.153713Z",
"structure_string": "Cr6 Co2\n1.0\n2.541364 -4.401771 0.000000\n2.541364 4.401771 0.000000\n0.000000 0.000000 4.083369\nCr Co\n6 2\ndirect\n0.164791 0.329582 0.250000 Cr\n0.835209 0.670418 0.750000 Cr\n0.670418 0.835209 0.250000 Cr\n0.329582 0.164791 0.750000 Cr\n0.164791 0.835209 0.250000 Cr\n0.835209 0.164791 0.750000 Cr\n0.333333 0.666667 0.750000 Co\n0.666667 0.333333 0.250000 Co\n",
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"volume": 91.35723387492737,
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"formula_full": "Cr6 Co2",
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{
"id": "mp-1027074",
"created_at": "2022-09-04T14:40:21.162995Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.698954 -2.942675 0.000000\n1.698954 2.942675 0.000000\n0.000000 0.000000 38.813791\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.000000 0.000000 0.705841 Te\n0.333333 0.666667 0.421074 Te\n0.333333 0.666667 0.518087 Te\n0.000000 0.000000 0.609362 Te\n0.000000 0.000000 0.093953 Mo\n0.333333 0.666667 0.657637 Mo\n0.000000 0.000000 0.469585 W\n0.333333 0.666667 0.281778 W\n0.000000 0.000000 0.324490 Se\n0.000000 0.000000 0.239052 Se\n0.333333 0.666667 0.055214 S\n0.333333 0.666667 0.132676 S\n",
"nsites": 12,
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"formula_full": "Te4 Mo2 W2 Se2 S2",
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"spacegroup": 156
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{
"id": "mp-752514",
"created_at": "2022-09-04T14:40:21.235608Z",
"structure_string": "Ba4 Sr4 I16\n1.0\n10.219007 0.000000 0.000000\n0.000000 11.197042 0.000000\n0.000000 0.000000 11.208055\nBa Sr I\n4 4 16\ndirect\n0.995832 0.761436 0.216861 Ba\n0.504168 0.261436 0.716861 Ba\n0.495832 0.738564 0.216861 Ba\n0.004168 0.238564 0.716861 Ba\n0.227112 0.250798 0.217283 Sr\n0.272888 0.750798 0.717283 Sr\n0.727112 0.249202 0.217283 Sr\n0.772888 0.749202 0.717283 Sr\n0.020542 0.766501 0.527585 I\n0.021012 0.774296 0.906339 I\n0.243653 0.456218 0.725670 I\n0.234200 0.544971 0.205643 I\n0.265800 0.044971 0.705643 I\n0.256347 0.956218 0.225670 I\n0.478988 0.274296 0.406338 I\n0.479458 0.266501 0.027585 I\n0.520542 0.733499 0.527585 I\n0.521012 0.725704 0.906339 I\n0.743653 0.043782 0.725670 I\n0.734200 0.955029 0.205643 I\n0.765800 0.455029 0.705643 I\n0.756347 0.543782 0.225670 I\n0.978988 0.225704 0.406338 I\n0.979458 0.233499 0.027585 I\n",
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