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{
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"results": [
{
"id": "mp-1225999",
"created_at": "2022-09-04T14:42:57.604486Z",
"structure_string": "Cs1 Ba3 Ga5 Se10 Cl2\n1.0\n8.854776 0.000000 0.000000\n-0.049757 8.934952 0.000000\n-4.410721 -4.456980 7.974629\nCs Ba Ga Se Cl\n1 3 5 10 2\ndirect\n0.258472 0.645916 0.774010 Cs\n0.519418 0.121194 0.769904 Ba\n0.877736 0.751259 0.230031 Ba\n0.355688 0.477209 0.230568 Ba\n0.857275 0.264986 0.333642 Ga\n0.473930 0.069847 0.329221 Ga\n0.928453 0.146706 0.671698 Ga\n0.740395 0.528100 0.669839 Ga\n0.004063 0.000779 0.000953 Ga\n0.950242 0.280536 0.145278 Se\n0.190996 0.871688 0.154950 Se\n0.139451 0.062507 0.859176 Se\n0.720890 0.806406 0.854928 Se\n0.574324 0.069176 0.142762 Se\n0.919327 0.427354 0.858044 Se\n0.811476 0.548314 0.470517 Se\n0.650709 0.932046 0.482889 Se\n0.060726 0.159576 0.510154 Se\n0.449596 0.344044 0.515878 Se\n0.518052 0.486714 0.015296 Cl\n0.248783 0.755646 0.480261 Cl\n",
"nsites": 21,
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"elements": [
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"Cl"
],
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"volume_molar": 18.093054792487496,
"formula_full": "Cs1 Ba3 Ga5 Se10 Cl2",
"formula_reduced": "CsBa3Ga5(Se5Cl)2",
"formula_anonymous": "AB2C3D5E10",
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"updated_at": "2021-11-28T01:36:01.449000Z",
"spacegroup": 1
},
{
"id": "mp-11811",
"created_at": "2022-09-04T14:42:57.630937Z",
"structure_string": "Ca4 Ga4 Au4\n1.0\n4.602839 0.000000 0.000000\n0.000000 7.345079 0.000000\n0.000000 0.000000 7.784704\nCa Ga Au\n4 4 4\ndirect\n0.750000 0.494076 0.799507 Ca\n0.250000 0.005924 0.299507 Ca\n0.750000 0.994076 0.700493 Ca\n0.250000 0.505924 0.200493 Ca\n0.250000 0.180398 0.920544 Ga\n0.750000 0.319602 0.420544 Ga\n0.250000 0.680398 0.579456 Ga\n0.750000 0.819602 0.079456 Ga\n0.250000 0.793115 0.906588 Au\n0.750000 0.206885 0.093412 Au\n0.250000 0.293115 0.593412 Au\n0.750000 0.706885 0.406588 Au\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Ga",
"Au"
],
"chemical_system": "Au-Ca-Ga",
"density": 7.742017955204401,
"density_atomic": 0.04559496500309689,
"volume": 263.18695494524314,
"volume_molar": 13.207907407300269,
"formula_full": "Ca4 Ga4 Au4",
"formula_reduced": "CaGaAu",
"formula_anonymous": "ABC",
"energy": -41.77195548,
"energy_per_atom": -3.48099629,
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"updated_at": "2021-11-28T01:35:55.199000Z",
"spacegroup": 62
},
{
"id": "mp-1198900",
"created_at": "2022-09-04T14:44:24.787365Z",
"structure_string": "Cd4 Sb20 O4 F112\n1.0\n12.783749 0.000000 0.000000\n0.000000 10.231649 0.000000\n0.000000 2.666872 18.411364\nCd Sb O F\n4 20 4 112\ndirect\n0.643048 0.695072 0.260438 Cd\n0.143048 0.804928 0.739562 Cd\n0.356952 0.304928 0.739562 Cd\n0.856952 0.195072 0.260438 Cd\n0.719226 0.473784 0.096263 Sb\n0.219226 0.026216 0.903737 Sb\n0.280774 0.526216 0.903737 Sb\n0.780774 0.973784 0.096263 Sb\n0.759832 0.403528 0.430405 Sb\n0.259832 0.096472 0.569595 Sb\n0.240168 0.596472 0.569595 Sb\n0.740168 0.903528 0.430405 Sb\n0.368841 0.741740 0.138975 Sb\n0.868841 0.758260 0.861025 Sb\n0.631159 0.258260 0.861025 Sb\n0.131159 0.241740 0.138975 Sb\n0.397888 0.559311 0.338459 Sb\n0.897888 0.940689 0.661541 Sb\n0.602112 0.440689 0.661541 Sb\n0.102112 0.059311 0.338459 Sb\n0.963354 0.589916 0.292008 Sb\n0.463354 0.910084 0.707992 Sb\n0.036646 0.410084 0.707992 Sb\n0.536646 0.089916 0.292008 Sb\n0.951569 0.325864 0.938164 O\n0.451569 0.174136 0.061836 O\n0.048431 0.674136 0.061836 O\n0.548431 0.825864 0.938164 O\n0.359068 0.913780 0.165122 F\n0.859068 0.586220 0.834878 F\n0.640932 0.086220 0.834878 F\n0.140932 0.413780 0.165122 F\n0.830935 0.674312 0.264807 F\n0.330935 0.825688 0.735193 F\n0.169065 0.325688 0.735193 F\n0.669065 0.174312 0.264807 F\n0.642172 0.303485 0.463649 F\n0.142172 0.196515 0.536351 F\n0.357828 0.696515 0.536351 F\n0.857828 0.803485 0.463649 F\n0.380944 0.563903 0.125010 F\n0.880944 0.936097 0.874990 F\n0.619056 0.436097 0.874990 F\n0.119056 0.063903 0.125010 F\n0.673912 0.534627 0.186007 F\n0.173912 0.965373 0.813993 F\n0.326088 0.465373 0.813993 F\n0.826088 0.034627 0.186007 F\n0.685983 0.504765 0.349823 F\n0.185983 0.995235 0.650177 F\n0.314017 0.495235 0.650177 F\n0.814017 0.004765 0.349823 F\n0.593953 0.372958 0.095012 F\n0.093953 0.127042 0.904988 F\n0.406047 0.627042 0.904988 F\n0.906047 0.872958 0.095012 F\n0.887944 0.511052 0.385759 F\n0.387944 0.988948 0.614241 F\n0.112056 0.488948 0.614241 F\n0.612056 0.011052 0.385759 F\n0.845416 0.571353 0.102358 F\n0.345416 0.928647 0.897642 F\n0.154584 0.428647 0.897642 F\n0.654584 0.071353 0.102358 F\n0.770832 0.407129 0.011809 F\n0.270832 0.092871 0.988191 F\n0.229168 0.592871 0.988191 F\n0.729168 0.907129 0.011809 F\n0.025289 0.664439 0.202237 F\n0.525289 0.835561 0.797763 F\n0.974711 0.335561 0.797763 F\n0.474711 0.164439 0.202237 F\n0.781895 0.324223 0.157659 F\n0.281895 0.175777 0.842341 F\n0.218105 0.675777 0.842341 F\n0.718105 0.824223 0.157659 F\n0.996480 0.731841 0.341755 F\n0.496480 0.768159 0.658245 F\n0.003520 0.268159 0.658245 F\n0.503520 0.231841 0.341755 F\n0.080724 0.492173 0.328429 F\n0.580724 0.007827 0.671571 F\n0.919276 0.507827 0.671571 F\n0.419276 0.992173 0.328429 F\n0.909691 0.438328 0.253603 F\n0.409691 0.061672 0.746397 F\n0.090309 0.561672 0.746397 F\n0.590309 0.938328 0.253603 F\n0.513192 0.739631 0.170985 F\n0.013192 0.760369 0.829015 F\n0.486808 0.260369 0.829015 F\n0.986808 0.239631 0.170985 F\n0.497838 0.504460 0.271746 F\n0.997838 0.995540 0.728254 F\n0.502162 0.495540 0.728254 F\n0.002162 0.004460 0.271746 F\n0.458907 0.468994 0.423022 F\n0.958907 0.031006 0.576978 F\n0.541093 0.531006 0.576978 F\n0.041093 0.968994 0.423022 F\n0.298700 0.655163 0.384188 F\n0.798700 0.844837 0.615812 F\n0.701300 0.344837 0.615812 F\n0.201300 0.155163 0.384188 F\n0.221842 0.743124 0.120936 F\n0.721842 0.756876 0.879064 F\n0.778158 0.256876 0.879064 F\n0.278158 0.243124 0.120936 F\n0.859033 0.317768 0.495439 F\n0.359033 0.182232 0.504561 F\n0.140967 0.682232 0.504561 F\n0.640967 0.817768 0.495439 F\n0.794271 0.284003 0.361777 F\n0.294271 0.215997 0.638223 F\n0.205729 0.715997 0.638223 F\n0.705729 0.784003 0.361777 F\n0.496206 0.707028 0.334928 F\n0.996206 0.792972 0.665072 F\n0.503794 0.292972 0.665072 F\n0.003794 0.207028 0.334928 F\n0.334746 0.673383 0.244738 F\n0.834746 0.826617 0.755262 F\n0.665254 0.326617 0.755262 F\n0.165254 0.173383 0.244738 F\n0.652396 0.621753 0.041177 F\n0.152396 0.878247 0.958823 F\n0.347604 0.378247 0.958823 F\n0.847604 0.121753 0.041177 F\n0.740670 0.544814 0.483948 F\n0.240670 0.955186 0.516052 F\n0.259330 0.455186 0.516052 F\n0.759330 0.044814 0.483948 F\n0.304102 0.426808 0.319486 F\n0.804102 0.073192 0.680514 F\n0.695898 0.573192 0.680514 F\n0.195898 0.926808 0.319486 F\n0.410147 0.809994 0.041913 F\n0.910147 0.690006 0.958087 F\n0.589853 0.190006 0.958087 F\n0.089853 0.309994 0.041913 F\n",
"nsites": 140,
"nelements": 4,
"elements": [
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"Sb",
"O",
"F"
],
"chemical_system": "Cd-F-O-Sb",
"density": 3.5005604309751326,
"density_atomic": 0.058135070479660274,
"volume": 2408.1849191011443,
"volume_molar": 10.35887754209736,
"formula_full": "Cd4 Sb20 O4 F112",
"formula_reduced": "CdSb5OF28",
"formula_anonymous": "ABC5D28",
"energy": -663.2716096199999,
"energy_per_atom": -4.737654354428571,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:41.992000Z",
"spacegroup": 14
},
{
"id": "mp-1220215",
"created_at": "2022-09-04T14:42:57.605701Z",
"structure_string": "Nd1 Y3 Mo8 O30\n1.0\n6.959087 0.000000 0.000000\n0.010512 9.800084 0.000000\n2.882253 0.004580 10.409069\nNd Y Mo O\n1 3 8 30\ndirect\n0.213269 0.976795 0.721755 Nd\n0.790977 0.477302 0.776297 Y\n0.790775 0.022915 0.275879 Y\n0.210243 0.523825 0.223645 Y\n0.080255 0.258470 0.990473 Mo\n0.916177 0.754811 0.508993 Mo\n0.916604 0.740827 0.013322 Mo\n0.078469 0.245979 0.486605 Mo\n0.618276 0.098011 0.846225 Mo\n0.381138 0.592033 0.655684 Mo\n0.380504 0.904244 0.156125 Mo\n0.619556 0.404023 0.343598 Mo\n0.975257 0.373239 0.898276 O\n0.019471 0.872218 0.598941 O\n0.022457 0.625024 0.103966 O\n0.974217 0.126802 0.397336 O\n0.612687 0.278634 0.852330 O\n0.393626 0.772364 0.645048 O\n0.387388 0.723482 0.148332 O\n0.612584 0.223101 0.351457 O\n0.874424 0.058850 0.819426 O\n0.123162 0.556081 0.685132 O\n0.123524 0.943538 0.185291 O\n0.876299 0.442993 0.315410 O\n0.217913 0.350037 0.081815 O\n0.778386 0.847743 0.417912 O\n0.780281 0.650770 0.919547 O\n0.222017 0.157579 0.575915 O\n0.558917 0.029942 0.708453 O\n0.450644 0.526200 0.790796 O\n0.450445 0.972426 0.290482 O\n0.550109 0.472423 0.209400 O\n0.246944 0.139393 0.885061 O\n0.757519 0.634582 0.617772 O\n0.756704 0.863639 0.119043 O\n0.241434 0.365477 0.379903 O\n0.884658 0.166662 0.101272 O\n0.114817 0.665688 0.398383 O\n0.115409 0.829674 0.903989 O\n0.883456 0.334613 0.600601 O\n0.498929 0.999333 0.000465 O\n0.500079 0.498258 0.499646 O\n",
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],
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"volume": 709.8947290078372,
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"formula_full": "Nd1 Y3 Mo8 O30",
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{
"id": "mp-18511",
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"structure_string": "Nd6 F18\n1.0\n3.542509 -6.135805 0.000000\n3.542509 6.135805 0.000000\n0.000000 0.000000 7.277326\nNd F\n6 18\ndirect\n0.674660 0.000000 0.752076 Nd\n0.674660 0.674660 0.252076 Nd\n0.000000 0.325340 0.252076 Nd\n0.000000 0.674660 0.752076 Nd\n0.325340 0.325340 0.752076 Nd\n0.325340 0.000000 0.252076 Nd\n0.618471 0.000000 0.423568 F\n0.618471 0.618471 0.923568 F\n0.000000 0.381529 0.923568 F\n0.000000 0.618471 0.423568 F\n0.381529 0.381529 0.423568 F\n0.381529 0.000000 0.923568 F\n0.000000 0.000000 0.324271 F\n0.000000 0.000000 0.824271 F\n0.333333 0.666667 0.209016 F\n0.666667 0.333333 0.709016 F\n0.333333 0.666667 0.709016 F\n0.666667 0.333333 0.209016 F\n0.274698 0.000000 0.583589 F\n0.274698 0.274698 0.083589 F\n0.000000 0.725302 0.083589 F\n0.000000 0.274698 0.583589 F\n0.725302 0.725302 0.583589 F\n0.725302 0.000000 0.083589 F\n",
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"elements": [
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"formula_full": "Nd6 F18",
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"updated_at": "2021-11-28T01:36:11.935000Z",
"spacegroup": 185
},
{
"id": "mp-1173705",
"created_at": "2022-09-04T14:42:57.611248Z",
"structure_string": "Na2 Cd2 In4 P6 O24\n1.0\n6.270288 -0.390618 -2.311071\n-2.486288 8.786042 -0.296590\n0.448657 0.165926 9.123338\nNa Cd In P O\n2 2 4 6 24\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.250000 0.260486 0.739514 Cd\n0.750000 0.739514 0.260486 Cd\n0.368848 0.930406 0.629008 In\n0.131152 0.370992 0.069594 In\n0.868848 0.629008 0.930406 In\n0.631152 0.069594 0.370992 In\n0.366074 0.647490 0.865640 P\n0.750000 0.287150 0.712850 P\n0.133926 0.134360 0.352510 P\n0.866074 0.865640 0.647490 P\n0.250000 0.712850 0.287150 P\n0.633926 0.352510 0.134360 P\n0.960047 0.264300 0.828244 O\n0.180569 0.271910 0.473615 O\n0.187442 0.591389 0.950382 O\n0.260910 0.546521 0.267201 O\n0.142045 0.184983 0.195426 O\n0.404968 0.333887 0.010086 O\n0.460047 0.828244 0.264300 O\n0.680569 0.473615 0.271910 O\n0.687442 0.950382 0.591389 O\n0.760910 0.267201 0.546521 O\n0.642045 0.195426 0.184983 O\n0.095032 0.989914 0.666113 O\n0.904968 0.010086 0.333887 O\n0.357955 0.804574 0.815017 O\n0.239090 0.732799 0.453479 O\n0.312558 0.049618 0.408611 O\n0.319431 0.526385 0.728090 O\n0.539953 0.171756 0.735700 O\n0.595032 0.666113 0.989914 O\n0.857955 0.815017 0.804574 O\n0.739090 0.453479 0.732799 O\n0.812558 0.408611 0.049618 O\n0.819431 0.728090 0.526385 O\n0.039953 0.735700 0.171756 O\n",
"nsites": 38,
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"formula_full": "Na2 Cd2 In4 P6 O24",
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"energy": -260.29666789,
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"spacegroup": 15
},
{
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