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{
"id": "mp-560899",
"created_at": "2022-09-04T14:46:19.687359Z",
"structure_string": "Ca4 B12 H20 O32\n1.0\n11.310612 0.000000 0.000000\n0.000000 6.141223 0.000000\n0.000000 3.034784 8.282876\nCa B H O\n4 12 20 32\ndirect\n0.705803 0.740508 0.113638 Ca\n0.287772 0.257011 0.384040 Ca\n0.787772 0.742989 0.615960 Ca\n0.205803 0.259492 0.886362 Ca\n0.171855 0.834079 0.287595 B\n0.214867 0.683775 0.582928 B\n0.714867 0.316225 0.417072 B\n0.831345 0.164541 0.211991 B\n0.671855 0.165921 0.712405 B\n0.050236 0.503153 0.470769 B\n0.550236 0.496847 0.529231 B\n0.951007 0.498644 0.030804 B\n0.793665 0.313568 0.915607 B\n0.331345 0.835459 0.788009 B\n0.451007 0.501356 0.969196 B\n0.293665 0.686432 0.084393 B\n0.081376 0.133786 0.171479 H\n0.982021 0.957385 0.957197 H\n0.602297 0.325235 0.073074 H\n0.021899 0.039873 0.543748 H\n0.524103 0.699563 0.673076 H\n0.917568 0.862580 0.330567 H\n0.581376 0.866214 0.828521 H\n0.417568 0.137420 0.669433 H\n0.973218 0.695755 0.177431 H\n0.508968 0.979390 0.224119 H\n0.029544 0.767944 0.654418 H\n0.473218 0.304245 0.822569 H\n0.521899 0.960127 0.456252 H\n0.529544 0.232056 0.345582 H\n0.102297 0.674765 0.926926 H\n0.482021 0.042615 0.042803 H\n0.411153 0.655582 0.381409 H\n0.008968 0.020610 0.775881 H\n0.911153 0.344418 0.618591 H\n0.024103 0.300437 0.326924 H\n0.922545 0.698296 0.084142 O\n0.337889 0.069669 0.668449 O\n0.231761 0.857355 0.436841 O\n0.056130 0.722713 0.334241 O\n0.073800 0.294955 0.422494 O\n0.431041 0.504745 0.460184 O\n0.573800 0.705045 0.577506 O\n0.447300 0.726148 0.833827 O\n0.021249 0.080532 0.866132 O\n0.521249 0.919468 0.133868 O\n0.837889 0.930331 0.331551 O\n0.570955 0.482616 0.038359 O\n0.272137 0.857101 0.937662 O\n0.482158 0.091229 0.368021 O\n0.755077 0.316038 0.270786 O\n0.162420 0.069426 0.170600 O\n0.662420 0.930574 0.829400 O\n0.982158 0.908771 0.631979 O\n0.255077 0.683962 0.729214 O\n0.644401 0.507050 0.406507 O\n0.422545 0.301704 0.915858 O\n0.556130 0.277287 0.665759 O\n0.931041 0.495255 0.539816 O\n0.144401 0.492950 0.593493 O\n0.749344 0.315816 0.769865 O\n0.858897 0.508497 0.906344 O\n0.947300 0.273852 0.166173 O\n0.070955 0.517384 0.961641 O\n0.731761 0.142645 0.563159 O\n0.249344 0.684184 0.230135 O\n0.358897 0.491503 0.093656 O\n0.772137 0.142899 0.062338 O\n",
"nsites": 68,
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"elements": [
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"B",
"H",
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],
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"density_atomic": 0.11819164592415984,
"volume": 575.3367716330275,
"volume_molar": 5.095233857614804,
"formula_full": "Ca4 B12 H20 O32",
"formula_reduced": "CaB3H5O8",
"formula_anonymous": "AB3C5D8",
"energy": -468.83284936,
"energy_per_atom": -6.894600725882353,
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"energy_uncorrected": -446.84884936,
"band_gap": 5.588100000000001,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.952000Z",
"spacegroup": 4
},
{
"id": "mp-1190083",
"created_at": "2022-09-04T14:46:20.111852Z",
"structure_string": "V2 Cd2 P2 O14\n1.0\n-5.002821 0.000000 2.358909\n0.000000 -6.981803 0.000000\n4.996976 0.000000 5.565575\nV Cd P O\n2 2 2 14\ndirect\n0.544371 0.531611 0.038911 V\n0.455629 0.031611 0.961089 V\n0.992592 0.000193 0.510096 Cd\n0.007408 0.500193 0.489904 Cd\n0.554248 0.748391 0.659174 P\n0.445752 0.248391 0.340826 P\n0.278641 0.755072 0.533845 O\n0.721359 0.255072 0.466155 O\n0.832728 0.584784 0.174965 O\n0.167272 0.084784 0.825035 O\n0.751024 0.742352 0.550070 O\n0.248976 0.242352 0.449930 O\n0.780802 0.969967 0.182338 O\n0.219198 0.469967 0.817662 O\n0.596185 0.560609 0.782379 O\n0.403815 0.060609 0.217621 O\n0.608190 0.931168 0.784031 O\n0.391810 0.431168 0.215969 O\n0.381292 0.749654 0.003634 O\n0.618708 0.249654 0.996366 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"V",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P-V",
"density": 3.6766720138979663,
"density_atomic": 0.0722815596732887,
"volume": 276.69574495071254,
"volume_molar": 8.33150361893125,
"formula_full": "V2 Cd2 P2 O14",
"formula_reduced": "VCdPO7",
"formula_anonymous": "ABCD7",
"energy": -138.67223392,
"energy_per_atom": -6.933611696,
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"updated_at": "2021-11-28T01:37:25.003000Z",
"spacegroup": 4
},
{
"id": "mp-752849",
"created_at": "2022-09-04T14:46:20.121903Z",
"structure_string": "Y4 Pb4 O14\n1.0\n0.000000 5.398209 5.398209\n5.398209 0.000000 5.398209\n5.398209 5.398209 0.000000\nY Pb O\n4 4 14\ndirect\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.125000 0.625000 0.625000 Y\n0.625000 0.625000 0.625000 Y\n0.125000 0.125000 0.125000 Pb\n0.625000 0.125000 0.125000 Pb\n0.125000 0.125000 0.625000 Pb\n0.125000 0.625000 0.125000 Pb\n0.776242 0.223758 0.223758 O\n0.026242 0.473758 0.473758 O\n0.223758 0.223758 0.776242 O\n0.776242 0.776242 0.223758 O\n0.500000 0.500000 0.500000 O\n0.776242 0.223758 0.776242 O\n0.223758 0.776242 0.223758 O\n0.473758 0.026242 0.473758 O\n0.026242 0.026242 0.473758 O\n0.473758 0.473758 0.026242 O\n0.750000 0.750000 0.750000 O\n0.026242 0.473758 0.026242 O\n0.223758 0.776242 0.776242 O\n0.473758 0.026242 0.026242 O\n",
"nsites": 22,
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"elements": [
"Y",
"Pb",
"O"
],
"chemical_system": "O-Pb-Y",
"density": 7.433625172825261,
"density_atomic": 0.0699267912932391,
"volume": 314.6147505573744,
"volume_molar": 8.612065059221806,
"formula_full": "Y4 Pb4 O14",
"formula_reduced": "Y2Pb2O7",
"formula_anonymous": "A2B2C7",
"energy": -165.77866574,
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"band_gap": 0.9987,
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"updated_at": "2021-11-28T01:37:24.331000Z",
"spacegroup": 227
},
{
"id": "mp-774821",
"created_at": "2022-09-04T14:46:20.123457Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.975437 0.002100 -0.000806\n-2.488333 1.440797 7.745617\n-0.003801 -8.625979 -0.004675\nLi Ni P O\n4 4 4 16\ndirect\n0.651373 0.303075 0.217362 Li\n0.151186 0.302997 0.717422 Li\n0.711851 0.423537 0.570437 Li\n0.211716 0.423497 0.070509 Li\n0.022322 0.045154 0.007534 Ni\n0.840703 0.681377 0.280508 Ni\n0.521968 0.045165 0.507556 Ni\n0.340753 0.681371 0.780446 Ni\n0.301011 0.601240 0.433626 P\n0.800889 0.601221 0.933657 P\n0.062481 0.125385 0.354166 P\n0.562462 0.125276 0.854170 P\n0.401165 0.799556 0.466611 O\n0.900997 0.799478 0.966463 O\n0.463581 0.927106 0.820702 O\n0.963685 0.927136 0.320733 O\n0.438224 0.536123 0.282256 O\n0.938287 0.536150 0.782341 O\n0.391117 0.190750 0.379848 O\n0.891054 0.190496 0.879895 O\n0.972536 0.536326 0.408043 O\n0.472497 0.536218 0.907988 O\n0.924297 0.190181 0.505208 O\n0.424657 0.190097 0.005394 O\n0.969416 0.190471 0.209727 O\n0.469244 0.190494 0.709902 O\n0.393172 0.535607 0.577986 O\n0.892943 0.535688 0.078036 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
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"density": 3.209527289319246,
"density_atomic": 0.08424204345305379,
"volume": 332.37560311085963,
"volume_molar": 7.148616668298182,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:37:27.750000Z",
"spacegroup": 148
},
{
"id": "mp-1183318",
"created_at": "2022-09-04T14:46:20.196028Z",
"structure_string": "Ba1 Na1 Tl2\n1.0\n0.000000 4.116368 4.116368\n4.116368 0.000000 4.116368\n4.116368 4.116368 0.000000\nBa Na Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n",
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],
"chemical_system": "Ba-Na-Tl",
"density": 6.774112669162207,
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"volume": 139.4994758713787,
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"formula_full": "Ba1 Na1 Tl2",
"formula_reduced": "BaNaTl2",
"formula_anonymous": "ABC2",
"energy": -9.03257234,
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"updated_at": "2021-11-28T01:37:23.030000Z",
"spacegroup": 225
},
{
"id": "mp-1047086",
"created_at": "2022-09-04T14:46:20.204271Z",
"structure_string": "Mo2 Ir2 O12\n1.0\n5.352964 0.000000 0.000000\n0.000000 5.274362 0.000000\n0.000000 5.273950 7.529496\nMo Ir O\n2 2 12\ndirect\n0.500000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.492897 0.687751 0.251361 O\n0.212802 0.816834 0.969412 O\n0.215731 0.257755 0.530539 O\n0.715731 0.742245 0.969461 O\n0.712802 0.183166 0.530588 O\n0.992897 0.312249 0.248639 O\n0.007103 0.687751 0.751361 O\n0.287198 0.816834 0.469412 O\n0.284269 0.257755 0.030539 O\n0.787198 0.183166 0.030588 O\n0.784269 0.742245 0.469461 O\n0.507103 0.312249 0.748639 O\n",
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],
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"density": 6.001414331957738,
"density_atomic": 0.07526443733908494,
"volume": 212.58379874569493,
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"formula_full": "Mo2 Ir2 O12",
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{
"id": "mp-1227925",
"created_at": "2022-09-04T14:46:20.230951Z",
"structure_string": "Ca12 Zr8 Al4 Fe4 Si4 O48\n1.0\n-6.369501 6.369501 6.289541\n6.369501 -6.369501 6.289541\n6.369501 6.369501 -6.289541\nCa Zr Al Fe Si O\n12 8 4 4 4 48\ndirect\n0.499856 0.375000 0.624856 Ca\n0.750144 0.875000 0.375144 Ca\n0.625000 0.751008 0.626008 Ca\n0.125000 0.998992 0.373992 Ca\n0.498929 0.998929 0.500000 Ca\n0.751071 0.751071 0.000000 Ca\n0.248992 0.875000 0.873992 Ca\n0.001008 0.375000 0.126008 Ca\n0.125000 0.500144 0.875144 Ca\n0.625000 0.249856 0.124856 Ca\n0.248929 0.248929 0.000000 Ca\n0.001071 0.501071 0.500000 Ca\n0.877001 0.627290 0.751733 Zr\n0.374443 0.122710 0.749711 Zr\n0.372999 0.624732 0.250289 Zr\n0.875557 0.125268 0.248267 Zr\n0.375268 0.625557 0.748267 Zr\n0.874732 0.122999 0.750289 Zr\n0.372710 0.124443 0.249711 Zr\n0.877290 0.627001 0.251733 Zr\n0.999545 0.875000 0.624545 Al\n0.250455 0.375000 0.375455 Al\n0.125000 0.749545 0.124545 Al\n0.625000 0.000455 0.875455 Al\n0.750791 0.375000 0.875791 Fe\n0.499209 0.875000 0.124209 Fe\n0.625000 0.500791 0.375791 Fe\n0.125000 0.249209 0.624209 Fe\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.749153 0.531297 0.836776 O\n0.555479 0.218703 0.717856 O\n0.500847 0.837624 0.282144 O\n0.694521 0.912376 0.163224 O\n0.581305 0.653886 0.377403 O\n0.668695 0.546098 0.572581 O\n0.276483 0.203902 0.622597 O\n0.973517 0.096114 0.427419 O\n0.284902 0.922245 0.544844 O\n0.377401 0.740058 0.455156 O\n0.872599 0.827755 0.862657 O\n0.965098 0.009942 0.137343 O\n0.996617 0.727505 0.663437 O\n0.185932 0.022495 0.769113 O\n0.253383 0.416820 0.230887 O\n0.064068 0.333180 0.336563 O\n0.170979 0.608862 0.128762 O\n0.079021 0.707783 0.937884 O\n0.480101 0.042217 0.871238 O\n0.769899 0.141138 0.062116 O\n0.463420 0.326067 0.951879 O\n0.374188 0.511542 0.048121 O\n0.875812 0.423933 0.637354 O\n0.786580 0.238458 0.362646 O\n0.162376 0.444521 0.663224 O\n0.087624 0.250847 0.782144 O\n0.468703 0.305479 0.217856 O\n0.781297 0.499153 0.336776 O\n0.453902 0.026483 0.122597 O\n0.346114 0.723517 0.927419 O\n0.903886 0.331305 0.877403 O\n0.796098 0.418695 0.072581 O\n0.990058 0.127401 0.955156 O\n0.172245 0.034902 0.044844 O\n0.259942 0.715098 0.637343 O\n0.077755 0.622599 0.362657 O\n0.583180 0.814068 0.836563 O\n0.666820 0.003383 0.730887 O\n0.272495 0.935932 0.269113 O\n0.977505 0.746617 0.163437 O\n0.292217 0.230101 0.371238 O\n0.391138 0.519899 0.562116 O\n0.858862 0.920979 0.628762 O\n0.957783 0.829021 0.437884 O\n0.761542 0.124188 0.548121 O\n0.576067 0.213420 0.451879 O\n0.488458 0.536580 0.862646 O\n0.673933 0.625812 0.137354 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 3.940903065229419,
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"volume": 1020.6803740863371,
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"formula_full": "Ca12 Zr8 Al4 Fe4 Si4 O48",
"formula_reduced": "Ca3Zr2AlFeSiO12",
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"energy": -669.0435544499999,
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},
{
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