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{
"id": "mp-580931",
"created_at": "2022-09-04T14:40:12.295169Z",
"structure_string": "Mg4 Zn20\n1.0\n2.521138 9.536974 0.000000\n-2.521138 9.536974 0.000000\n0.000000 3.438240 8.157461\nMg Zn\n4 20\ndirect\n0.280905 0.280905 0.373635 Mg\n0.719095 0.719095 0.626365 Mg\n0.466487 0.466487 0.202128 Mg\n0.533513 0.533513 0.797872 Mg\n0.500000 0.500000 0.500000 Zn\n0.035336 0.035336 0.295405 Zn\n0.210797 0.210797 0.125468 Zn\n0.123145 0.123145 0.711899 Zn\n0.876855 0.876855 0.288101 Zn\n0.122989 0.616147 0.038203 Zn\n0.119103 0.624895 0.540264 Zn\n0.964664 0.964664 0.704595 Zn\n0.746764 0.746764 0.235520 Zn\n0.375105 0.880897 0.459736 Zn\n0.624895 0.119103 0.540264 Zn\n0.880897 0.375105 0.459736 Zn\n0.383853 0.877011 0.961797 Zn\n0.789203 0.789203 0.874532 Zn\n0.616147 0.122989 0.038203 Zn\n0.877011 0.383853 0.961797 Zn\n0.000000 0.000000 0.000000 Zn\n0.387987 0.387987 0.778971 Zn\n0.612013 0.612013 0.221029 Zn\n0.253236 0.253236 0.764480 Zn\n",
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{
"id": "mp-548753",
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"structure_string": "V4 Co2 P4 O20\n1.0\n7.456424 0.000000 0.000000\n0.000000 7.361143 0.000000\n0.000000 3.682454 6.447120\nV Co P O\n4 2 4 20\ndirect\n0.775406 0.740501 0.462834 V\n0.724594 0.740501 0.962834 V\n0.275406 0.259499 0.037166 V\n0.224594 0.259499 0.537166 V\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.120401 0.748467 0.750128 P\n0.879599 0.251533 0.249872 P\n0.620401 0.251533 0.749872 P\n0.379599 0.748467 0.250128 P\n0.660809 0.769868 0.728698 O\n0.243805 0.558974 0.866486 O\n0.160809 0.230132 0.771302 O\n0.494491 0.727488 0.090255 O\n0.754428 0.056606 0.355339 O\n0.743805 0.441026 0.633514 O\n0.004779 0.219428 0.098288 O\n0.505509 0.272512 0.909745 O\n0.756195 0.441026 0.133514 O\n0.745572 0.056606 0.855339 O\n0.005509 0.727488 0.590255 O\n0.995221 0.780572 0.901712 O\n0.256195 0.558974 0.366486 O\n0.994491 0.272512 0.409745 O\n0.245572 0.943394 0.644661 O\n0.254428 0.943394 0.144661 O\n0.495221 0.219428 0.598288 O\n0.839191 0.769868 0.228698 O\n0.504779 0.780572 0.401712 O\n0.339191 0.230132 0.271302 O\n",
"nsites": 30,
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"elements": [
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"Co",
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],
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"formula_full": "V4 Co2 P4 O20",
"formula_reduced": "V2Co(PO5)2",
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"updated_at": "2021-11-28T01:34:48.869000Z",
"spacegroup": 14
},
{
"id": "mp-1105096",
"created_at": "2022-09-04T14:40:08.126144Z",
"structure_string": "K2 H4 Os1 O6\n1.0\n3.205783 3.205783 3.461968\n3.205783 -3.205783 -3.461968\n-3.205783 3.205783 -3.461968\nK H Os O\n2 4 1 6\ndirect\n0.500000 0.250000 0.750000 K\n0.500000 0.750000 0.250000 K\n0.655112 0.827556 0.827556 H\n0.344888 0.172444 0.172444 H\n0.000000 0.172444 0.827556 H\n0.000000 0.827556 0.172444 H\n0.000000 0.500000 0.500000 Os\n0.000000 0.238755 0.238755 O\n0.000000 0.761245 0.761245 O\n0.440819 0.720409 0.720409 O\n0.559181 0.279591 0.279591 O\n0.000000 0.279591 0.720409 O\n0.000000 0.720409 0.279591 O\n",
"nsites": 13,
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"elements": [
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"H",
"Os",
"O"
],
"chemical_system": "H-K-O-Os",
"density": 4.299143932649488,
"density_atomic": 0.09134653300318579,
"volume": 142.31519875578215,
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"formula_full": "K2 H4 Os1 O6",
"formula_reduced": "K2H4OsO6",
"formula_anonymous": "AB2C4D6",
"energy": -73.34376173,
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"spacegroup": 139
},
{
"id": "mp-22795",
"created_at": "2022-09-04T14:40:12.576012Z",
"structure_string": "Pb4 Au2\n1.0\n-3.699142 3.699142 2.970715\n3.699142 -3.699142 2.970715\n3.699142 3.699142 -2.970715\nPb Au\n4 2\ndirect\n0.159417 0.659417 0.818834 Pb\n0.840583 0.340583 0.181166 Pb\n0.340583 0.159417 0.500000 Pb\n0.659417 0.840583 0.500000 Pb\n0.250000 0.250000 0.000000 Au\n0.750000 0.750000 0.000000 Au\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Au-Pb",
"density": 12.486990848231391,
"density_atomic": 0.03690016124329569,
"volume": 162.60091549302177,
"volume_molar": 16.3200933467307,
"formula_full": "Pb4 Au2",
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"energy": -21.88352838,
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"updated_at": "2021-11-28T01:34:48.569000Z",
"spacegroup": 140
},
{
"id": "mp-10339",
"created_at": "2022-09-04T14:40:03.937432Z",
"structure_string": "Sr4 Nb4 O12\n1.0\n5.751654 0.000000 0.000000\n0.000000 5.754906 0.000000\n0.000000 0.000000 8.196620\nSr Nb O\n4 4 12\ndirect\n0.000262 0.982530 0.750000 Sr\n0.499738 0.482530 0.750000 Sr\n0.500262 0.517470 0.250000 Sr\n0.999738 0.017470 0.250000 Sr\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.718927 0.280882 0.481102 O\n0.781073 0.780882 0.018898 O\n0.218927 0.219118 0.518898 O\n0.281073 0.719118 0.981102 O\n0.281073 0.719118 0.518898 O\n0.218927 0.219118 0.981102 O\n0.781073 0.780882 0.481102 O\n0.718927 0.280882 0.018898 O\n0.037692 0.494287 0.250000 O\n0.462308 0.994287 0.250000 O\n0.537692 0.005713 0.750000 O\n0.962308 0.505713 0.750000 O\n",
"nsites": 20,
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"elements": [
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"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 5.594692481399679,
"density_atomic": 0.07371641519600602,
"volume": 271.30999176806966,
"volume_molar": 8.169334800108784,
"formula_full": "Sr4 Nb4 O12",
"formula_reduced": "SrNbO3",
"formula_anonymous": "ABC3",
"energy": -170.15942396,
"energy_per_atom": -8.507971198,
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"updated_at": "2021-11-28T01:35:04.828000Z",
"spacegroup": 62
},
{
"id": "mp-1181058",
"created_at": "2022-09-04T14:40:12.853184Z",
"structure_string": "Ir2 Pt1 N10 Cl10\n1.0\n4.177612 6.102222 0.000000\n-4.177612 6.102222 0.000000\n0.000000 2.999021 10.776973\nIr Pt N Cl\n2 1 10 10\ndirect\n0.171364 0.171364 0.235344 Ir\n0.828636 0.828636 0.764656 Ir\n0.500000 0.500000 0.500000 Pt\n0.998320 0.306604 0.070566 N\n0.306604 0.998320 0.070566 N\n0.001680 0.693396 0.929434 N\n0.693396 0.001680 0.929434 N\n0.036355 0.379817 0.313640 N\n0.379817 0.036355 0.313640 N\n0.963645 0.620183 0.686360 N\n0.620183 0.963645 0.686360 N\n0.017709 0.017709 0.288669 N\n0.982291 0.982291 0.711331 N\n0.578065 0.578065 0.284487 Cl\n0.421935 0.421935 0.715513 Cl\n0.684186 0.684186 0.526009 Cl\n0.315814 0.315814 0.473991 Cl\n0.779207 0.220793 0.500000 Cl\n0.220793 0.779207 0.500000 Cl\n0.853406 0.853406 0.003076 Cl\n0.146594 0.146594 0.996924 Cl\n0.369026 0.369026 0.110779 Cl\n0.630974 0.630974 0.889221 Cl\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ir",
"Pt",
"N",
"Cl"
],
"chemical_system": "Cl-Ir-N-Pt",
"density": 3.2460632903388804,
"density_atomic": 0.041858623267716555,
"volume": 549.4686209075285,
"volume_molar": 14.386858166557458,
"formula_full": "Ir2 Pt1 N10 Cl10",
"formula_reduced": "Ir2Pt(NCl)10",
"formula_anonymous": "AB2C10D10",
"energy": -106.89078358,
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"spacegroup": 12
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{
"id": "mp-16209",
"created_at": "2022-09-04T14:40:03.838994Z",
"structure_string": "K12 La4 P8 S32\n1.0\n17.380612 0.000000 0.000000\n0.000000 9.292484 0.000000\n0.000000 0.100775 9.710636\nK La P S\n12 4 8 32\ndirect\n0.528444 0.268742 0.011947 K\n0.028444 0.731258 0.488053 K\n0.471556 0.731258 0.988053 K\n0.971556 0.268742 0.511947 K\n0.786011 0.378744 0.128112 K\n0.286011 0.621256 0.371888 K\n0.213989 0.621256 0.871888 K\n0.713989 0.378744 0.628112 K\n0.292290 0.128768 0.882093 K\n0.792290 0.871232 0.617907 K\n0.707710 0.871232 0.117907 K\n0.207710 0.128768 0.382093 K\n0.486761 0.227194 0.472729 La\n0.986761 0.772806 0.027271 La\n0.513239 0.772806 0.527271 La\n0.013239 0.227194 0.972729 La\n0.398678 0.995952 0.257122 P\n0.898678 0.004048 0.242878 P\n0.601322 0.004048 0.742878 P\n0.101322 0.995952 0.757122 P\n0.598959 0.523883 0.280581 P\n0.098959 0.476117 0.219419 P\n0.401041 0.476117 0.719419 P\n0.901041 0.523883 0.780581 P\n0.344069 0.335373 0.593201 S\n0.844069 0.664627 0.906799 S\n0.655931 0.664627 0.406799 S\n0.155931 0.335373 0.093201 S\n0.625232 0.563269 0.080770 S\n0.125232 0.436731 0.419230 S\n0.374768 0.436731 0.919230 S\n0.874768 0.563269 0.580770 S\n0.124689 0.963727 0.964638 S\n0.624689 0.036273 0.535362 S\n0.875311 0.036273 0.035362 S\n0.375311 0.963727 0.464638 S\n0.015154 0.048610 0.251213 S\n0.515154 0.951390 0.248787 S\n0.984846 0.951390 0.748787 S\n0.484846 0.048610 0.751213 S\n0.018508 0.538340 0.819495 S\n0.518508 0.461660 0.680505 S\n0.981492 0.461660 0.180505 S\n0.481492 0.538340 0.319495 S\n0.869901 0.316191 0.831345 S\n0.369901 0.683809 0.668655 S\n0.130099 0.683809 0.168655 S\n0.630099 0.316191 0.331345 S\n0.115091 0.212389 0.723842 S\n0.615091 0.787611 0.776158 S\n0.884909 0.787611 0.276158 S\n0.384909 0.212389 0.223842 S\n0.171773 0.879109 0.636753 S\n0.671773 0.120891 0.863247 S\n0.828227 0.120891 0.363247 S\n0.328227 0.879109 0.136753 S\n",
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"elements": [
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"volume": 1568.3556818766926,
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"formula_full": "K12 La4 P8 S32",
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"spacegroup": 14
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{
"id": "mp-13981",
"created_at": "2022-09-04T14:40:03.947570Z",
"structure_string": "K4 P4 O12\n1.0\n4.504507 0.000000 0.000000\n0.000000 5.937153 0.000000\n0.000000 0.000000 12.807044\nK P O\n4 4 12\ndirect\n0.231056 0.750000 0.589496 K\n0.731056 0.750000 0.910504 K\n0.768944 0.250000 0.410504 K\n0.268944 0.250000 0.089496 K\n0.686064 0.250000 0.673424 P\n0.186064 0.250000 0.826576 P\n0.313936 0.750000 0.326576 P\n0.813936 0.750000 0.173424 P\n0.340374 0.250000 0.711556 O\n0.840374 0.250000 0.788444 O\n0.659626 0.750000 0.288444 O\n0.159626 0.750000 0.211556 O\n0.258029 0.532125 0.382656 O\n0.758029 0.967875 0.117344 O\n0.741971 0.032125 0.617344 O\n0.241971 0.467875 0.882656 O\n0.758029 0.532125 0.117344 O\n0.258029 0.967875 0.382656 O\n0.241971 0.032125 0.882656 O\n0.741971 0.467875 0.617344 O\n",
"nsites": 20,
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{
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"id": "mp-558201",
"created_at": "2022-09-04T14:40:07.432416Z",
"structure_string": "Zr4 Mn8 Ag16 Mo24 O96\n1.0\n5.488457 0.000000 0.000000\n0.000000 19.317855 0.000000\n0.000000 0.000000 21.818844\nZr Mn Ag Mo O\n4 8 16 24 96\ndirect\n0.649417 0.000275 0.632124 Zr\n0.850583 0.999725 0.132124 Zr\n0.350583 0.500275 0.867876 Zr\n0.149417 0.499725 0.367876 Zr\n0.483590 0.962466 0.882901 Mn\n0.521738 0.266944 0.220034 Mn\n0.478262 0.766944 0.279966 Mn\n0.016410 0.037534 0.382901 Mn\n0.021738 0.233056 0.779966 Mn\n0.983590 0.537534 0.117099 Mn\n0.978262 0.733056 0.720034 Mn\n0.516410 0.462466 0.617099 Mn\n0.487453 0.787324 0.810492 Ag\n0.006890 0.220943 0.458860 Ag\n0.010128 0.223474 0.957127 Ag\n0.498474 0.921072 0.383905 Ag\n0.501526 0.421072 0.116095 Ag\n0.989872 0.723474 0.542873 Ag\n0.510128 0.276526 0.042873 Ag\n0.993110 0.720943 0.041140 Ag\n0.012547 0.212676 0.310492 Ag\n0.998474 0.578928 0.616095 Ag\n0.001526 0.078928 0.883905 Ag\n0.987453 0.712676 0.189508 Ag\n0.506890 0.279057 0.541140 Ag\n0.493110 0.779057 0.958860 Ag\n0.489872 0.776526 0.457127 Ag\n0.512547 0.287324 0.689508 Ag\n0.003637 0.175337 0.625311 Mo\n0.466054 0.813130 0.635178 Mo\n0.503637 0.324663 0.374689 Mo\n0.502383 0.092499 0.999850 Mo\n0.988372 0.396570 0.229401 Mo\n0.457681 0.586514 0.223576 Mo\n0.997617 0.907501 0.499850 Mo\n0.957681 0.913486 0.776424 Mo\n0.497617 0.592499 0.500150 Mo\n0.011628 0.896570 0.270599 Mo\n0.042319 0.413486 0.723576 Mo\n0.511628 0.603430 0.729401 Mo\n0.491638 0.086439 0.484488 Mo\n0.991638 0.413561 0.515512 Mo\n0.496363 0.824663 0.125311 Mo\n0.966054 0.686870 0.364822 Mo\n0.508362 0.586439 0.015512 Mo\n0.488372 0.103430 0.770599 Mo\n0.533946 0.313130 0.864822 Mo\n0.002383 0.407501 0.000150 Mo\n0.542319 0.086514 0.276424 Mo\n0.008362 0.913561 0.984488 Mo\n0.033946 0.186870 0.135178 Mo\n0.996363 0.675337 0.874689 Mo\n0.240851 0.368848 0.043711 O\n0.304808 0.159770 0.025019 O\n0.048958 0.957103 0.059573 O\n0.951042 0.457103 0.440427 O\n0.831562 0.466253 0.681740 O\n0.121989 0.454093 0.933383 O\n0.740851 0.131152 0.956289 O\n0.942674 0.591426 0.364751 O\n0.892016 0.333086 0.740174 O\n0.668438 0.533747 0.181740 O\n0.695066 0.317349 0.439994 O\n0.442674 0.908574 0.635249 O\n0.867929 0.952333 0.325595 O\n0.684766 0.031294 0.439522 O\n0.621989 0.045907 0.066617 O\n0.195192 0.840230 0.525019 O\n0.168438 0.966253 0.818260 O\n0.939595 0.447040 0.299323 O\n0.853736 0.207980 0.201453 O\n0.367929 0.547667 0.674405 O\n0.439595 0.052960 0.700677 O\n0.632071 0.047667 0.825595 O\n0.139139 0.717867 0.427520 O\n0.451042 0.042897 0.559573 O\n0.132071 0.452333 0.174405 O\n0.548958 0.542897 0.940427 O\n0.639139 0.782133 0.572480 O\n0.304934 0.817349 0.060006 O\n0.184766 0.468706 0.560478 O\n0.783184 0.638049 0.692836 O\n0.330779 0.037526 0.947858 O\n0.337977 0.663512 0.006096 O\n0.695668 0.894322 0.824188 O\n0.195066 0.182651 0.560006 O\n0.216816 0.138049 0.807164 O\n0.779167 0.606539 0.059821 O\n0.557326 0.408574 0.864751 O\n0.720833 0.393461 0.559821 O\n0.317739 0.234428 0.141711 O\n0.353736 0.292020 0.798547 O\n0.820669 0.701590 0.807961 O\n0.259149 0.631152 0.543711 O\n0.220833 0.106539 0.440179 O\n0.679331 0.298410 0.307961 O\n0.804808 0.340230 0.974981 O\n0.878011 0.954093 0.566617 O\n0.882385 0.087246 0.632383 O\n0.646264 0.792020 0.701453 O\n0.057326 0.091426 0.135249 O\n0.738369 0.763628 0.117277 O\n0.662023 0.163512 0.493904 O\n0.861173 0.956770 0.706479 O\n0.804934 0.682651 0.939994 O\n0.138827 0.456770 0.793521 O\n0.695192 0.659770 0.474981 O\n0.560405 0.552960 0.799323 O\n0.300431 0.671143 0.745603 O\n0.860861 0.217867 0.072480 O\n0.830779 0.462474 0.052142 O\n0.800431 0.828857 0.254397 O\n0.107984 0.833086 0.759826 O\n0.182261 0.765572 0.641711 O\n0.331562 0.033747 0.318260 O\n0.060405 0.947040 0.200677 O\n0.638827 0.043230 0.206479 O\n0.195668 0.605678 0.175812 O\n0.304332 0.394322 0.675812 O\n0.761631 0.236372 0.617277 O\n0.682261 0.734428 0.358289 O\n0.378011 0.545907 0.433383 O\n0.261631 0.263628 0.382723 O\n0.283184 0.861951 0.307164 O\n0.146264 0.707980 0.298547 O\n0.169221 0.962474 0.447858 O\n0.817739 0.265572 0.858289 O\n0.320669 0.798410 0.192039 O\n0.759149 0.868848 0.456289 O\n0.162023 0.336488 0.506096 O\n0.238369 0.736372 0.882723 O\n0.279167 0.893461 0.940179 O\n0.361173 0.543230 0.293521 O\n0.360861 0.282133 0.927520 O\n0.179331 0.201590 0.692039 O\n0.837977 0.836488 0.993904 O\n0.392016 0.166914 0.259826 O\n0.669221 0.537526 0.552142 O\n0.199569 0.328857 0.245603 O\n0.617615 0.912754 0.132383 O\n0.315234 0.531294 0.060478 O\n0.607984 0.666914 0.240174 O\n0.815234 0.968706 0.939522 O\n0.716816 0.361951 0.192836 O\n0.382385 0.412754 0.367617 O\n0.117615 0.587246 0.867617 O\n0.804332 0.105678 0.324188 O\n0.699569 0.171143 0.754397 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Zr",
"Mn",
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mn-Mo-O-Zr",
"density": 4.571570181912891,
"density_atomic": 0.0639765490639834,
"volume": 2313.347658873944,
"volume_molar": 9.413044073348212,
"formula_full": "Zr4 Mn8 Ag16 Mo24 O96",
"formula_reduced": "ZrMn2Ag4(MoO4)6",
"formula_anonymous": "AB2C4D6E24",
"energy": -1168.81932679,
"energy_per_atom": -7.897427883716217,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1012.67532679,
"band_gap": 2.1388,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0955323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.863000Z",
"spacegroup": 19
}
]
}