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{
"id": "mp-1184008",
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{
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{
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"spacegroup": 15
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{
"id": "mp-1182682",
"created_at": "2022-09-04T14:39:43.929590Z",
"structure_string": "Ca8 Al12 W2 O32\n1.0\n8.070875 -0.341257 0.000000\n-2.955856 7.517872 0.000000\n0.000000 0.000000 13.549218\nCa Al W O\n8 12 2 32\ndirect\n0.416626 0.916626 0.045056 Ca\n0.832041 0.768779 0.253185 Ca\n0.332041 0.268779 0.746815 Ca\n0.916626 0.416626 0.954944 Ca\n0.268779 0.332041 0.253185 Ca\n0.471743 0.971743 0.482544 Ca\n0.971743 0.471743 0.517456 Ca\n0.768779 0.832041 0.746815 Ca\n0.611674 0.358523 0.123926 Al\n0.358523 0.611674 0.876074 Al\n0.111674 0.858523 0.876074 Al\n0.733482 0.733482 0.000000 Al\n0.134175 0.880021 0.630623 Al\n0.758030 0.758030 0.500000 Al\n0.634175 0.380021 0.369377 Al\n0.233482 0.233482 0.000000 Al\n0.858523 0.111674 0.123926 Al\n0.880021 0.134175 0.369377 Al\n0.380021 0.634175 0.630623 Al\n0.258030 0.258030 0.500000 Al\n0.755071 0.255071 0.729977 W\n0.255071 0.755071 0.270023 W\n0.904047 0.787458 0.602008 O\n0.774307 0.574664 0.433672 O\n0.574664 0.774307 0.566328 O\n0.210574 0.710574 0.603675 O\n0.787458 0.904047 0.397992 O\n0.172806 0.672806 0.900131 O\n0.844513 0.133620 0.815343 O\n0.344513 0.633620 0.184657 O\n0.876721 0.777742 0.894752 O\n0.274307 0.074664 0.566328 O\n0.287458 0.404047 0.602008 O\n0.404047 0.287458 0.397992 O\n0.342331 0.675826 0.385390 O\n0.277742 0.376721 0.894752 O\n0.672806 0.172806 0.099869 O\n0.777742 0.876721 0.105248 O\n0.647170 0.450975 0.244800 O\n0.147170 0.950975 0.755200 O\n0.633620 0.344513 0.815343 O\n0.530787 0.745294 0.956462 O\n0.842331 0.175826 0.614610 O\n0.675826 0.342331 0.614610 O\n0.376721 0.277742 0.105248 O\n0.245294 0.030787 0.956462 O\n0.450975 0.647170 0.755200 O\n0.030787 0.245294 0.043538 O\n0.950975 0.147170 0.244800 O\n0.175826 0.842331 0.385390 O\n0.133620 0.844513 0.184657 O\n0.074664 0.274307 0.433672 O\n0.710574 0.210574 0.396325 O\n0.745294 0.530787 0.043538 O\n",
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"volume": 808.4425267248319,
"volume_molar": 9.01584202279074,
"formula_full": "Ca8 Al12 W2 O32",
"formula_reduced": "Ca4Al6WO16",
"formula_anonymous": "AB4C6D16",
"energy": -412.64619616,
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"spacegroup": 39
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{
"id": "mp-569408",
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"structure_string": "K1 Co2 As2\n1.0\n-1.898756 1.898756 6.827540\n1.898756 -1.898756 6.827540\n1.898756 1.898756 -6.827540\nK Co As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.346577 0.346577 0.000000 As\n0.653423 0.653423 0.000000 As\n",
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"formula_full": "K1 Co2 As2",
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{
"id": "mp-505215",
"created_at": "2022-09-04T14:39:43.965361Z",
"structure_string": "Ba1 Cu6 As2\n1.0\n4.209540 0.000000 0.000000\n0.000000 4.209540 0.000000\n0.000000 0.000000 8.718671\nBa Cu As\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.336482 Cu\n0.500000 0.000000 0.336482 Cu\n0.000000 0.500000 0.663518 Cu\n0.500000 0.000000 0.663518 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.195586 As\n0.500000 0.500000 0.804414 As\n",
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{
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"created_at": "2022-09-04T14:39:44.007114Z",
"structure_string": "Mg1 Sn5\n1.0\n5.542676 -2.967668 0.000000\n5.542676 2.967668 0.000000\n3.953723 0.000000 4.888393\nMg Sn\n1 5\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.663544 0.336456 Sn\n0.165470 0.165470 0.165470 Sn\n0.336456 0.000000 0.663544 Sn\n0.663544 0.336456 0.000000 Sn\n0.834530 0.834530 0.834530 Sn\n",
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{
"id": "mp-1337931",
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"structure_string": "Rh12 S12 Cl60\n1.0\n3.538323 13.539631 0.000000\n-3.538323 13.539631 0.000000\n0.000000 13.420754 24.041449\nRh S Cl\n12 12 60\ndirect\n0.937605 0.839838 0.937789 Rh\n0.315045 0.060078 0.415609 Rh\n0.060078 0.315045 0.915609 Rh\n0.018006 0.637241 0.852513 Rh\n0.684955 0.939922 0.584391 Rh\n0.160162 0.062395 0.562211 Rh\n0.062395 0.160162 0.062211 Rh\n0.939922 0.684955 0.084391 Rh\n0.362759 0.981994 0.647487 Rh\n0.637241 0.018006 0.352513 Rh\n0.839838 0.937605 0.437789 Rh\n0.981994 0.362759 0.147487 Rh\n0.919853 0.294750 0.913654 S\n0.294750 0.919853 0.413654 S\n0.754366 0.539244 0.217291 S\n0.705250 0.080147 0.586346 S\n0.080147 0.705250 0.086346 S\n0.729098 0.129171 0.881507 S\n0.245634 0.460756 0.782709 S\n0.270902 0.870829 0.118493 S\n0.539244 0.754366 0.717291 S\n0.460756 0.245634 0.282709 S\n0.129171 0.729098 0.381507 S\n0.870829 0.270902 0.618493 S\n0.173049 0.213076 0.567467 Cl\n0.376506 0.442607 0.068251 Cl\n0.935186 0.314398 0.832888 Cl\n0.557393 0.623494 0.431749 Cl\n0.532289 0.145146 0.501238 Cl\n0.442607 0.376506 0.568251 Cl\n0.695862 0.853774 0.159877 Cl\n0.685602 0.064814 0.667112 Cl\n0.145146 0.532289 0.001238 Cl\n0.583456 0.338137 0.918001 Cl\n0.661863 0.416544 0.581999 Cl\n0.373414 0.140666 0.641943 Cl\n0.140666 0.373414 0.141943 Cl\n0.335371 0.838904 0.638852 Cl\n0.213076 0.173049 0.067467 Cl\n0.328400 0.544253 0.735299 Cl\n0.120887 0.881958 0.313835 Cl\n0.904462 0.150489 0.056929 Cl\n0.270608 0.012210 0.978148 Cl\n0.139526 0.302448 0.340058 Cl\n0.826951 0.786924 0.432533 Cl\n0.544253 0.328400 0.235299 Cl\n0.623494 0.557393 0.931749 Cl\n0.314398 0.935186 0.332888 Cl\n0.446088 0.888212 0.773012 Cl\n0.664629 0.161096 0.361148 Cl\n0.838904 0.335371 0.138852 Cl\n0.338137 0.583456 0.418001 Cl\n0.302448 0.139526 0.840058 Cl\n0.621513 0.856877 0.357909 Cl\n0.450334 0.669011 0.764463 Cl\n0.780113 0.661052 0.083700 Cl\n0.849511 0.095538 0.443071 Cl\n0.053313 0.195263 0.705256 Cl\n0.012210 0.270608 0.478148 Cl\n0.095538 0.849511 0.943071 Cl\n0.161096 0.664629 0.861148 Cl\n0.118042 0.879113 0.186165 Cl\n0.114426 0.541778 0.727684 Cl\n0.661052 0.780113 0.583700 Cl\n0.060281 0.681161 0.167909 Cl\n0.854854 0.467711 0.998762 Cl\n0.888212 0.446088 0.273012 Cl\n0.853774 0.695862 0.659877 Cl\n0.786924 0.826951 0.932533 Cl\n0.219887 0.338948 0.916300 Cl\n0.805608 0.939715 0.793884 Cl\n0.987790 0.729392 0.521852 Cl\n0.467711 0.854854 0.498762 Cl\n0.150489 0.904462 0.556929 Cl\n0.881958 0.120887 0.813835 Cl\n0.416544 0.661863 0.081999 Cl\n0.338948 0.219887 0.416300 Cl\n0.671600 0.455747 0.264701 Cl\n0.879113 0.118042 0.686165 Cl\n0.939715 0.805608 0.293884 Cl\n0.541778 0.114426 0.227684 Cl\n0.859334 0.626586 0.858057 Cl\n0.195263 0.053313 0.205256 Cl\n0.729392 0.987790 0.021852 Cl\n",
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{
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"structure_string": "Ba2 Li1 Y2 Fe4 O10\n1.0\n3.931572 0.000000 0.000000\n0.000000 8.474305 0.000000\n0.000000 0.000000 8.068363\nBa Li Y Fe O\n2 1 2 4 10\ndirect\n0.000000 0.075203 0.482936 Ba\n0.000000 0.075203 0.017064 Ba\n0.000000 0.874628 0.750000 Li\n0.000000 0.513806 0.006134 Y\n0.000000 0.513806 0.493866 Y\n0.499999 0.742259 0.250000 Fe\n0.499999 0.305450 0.750000 Fe\n0.499999 0.318687 0.250000 Fe\n0.499999 0.694956 0.750000 Fe\n0.499999 0.655985 0.487691 O\n0.499999 0.315688 0.496711 O\n0.499999 0.655985 0.012308 O\n0.499999 0.315688 0.003289 O\n0.000000 0.654545 0.750000 O\n0.000000 0.329663 0.250000 O\n0.000000 0.669576 0.250000 O\n0.000000 0.313269 0.750000 O\n0.499999 0.967880 0.250000 O\n0.499999 0.957722 0.750000 O\n",
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{
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"structure_string": "Na12 Ga12 Ge12 O48\n1.0\n8.467016 0.000000 0.000000\n0.000000 8.973576 0.000000\n0.000000 8.919729 15.865890\nNa Ga Ge O\n12 12 12 48\ndirect\n0.022284 0.789563 0.932618 Na\n0.977716 0.210437 0.067382 Na\n0.522285 0.210437 0.567382 Na\n0.477716 0.789563 0.432618 Na\n0.972217 0.496420 0.752887 Na\n0.027783 0.503580 0.247113 Na\n0.472217 0.503580 0.747113 Na\n0.527783 0.496420 0.252887 Na\n0.450475 0.851210 0.908079 Na\n0.549525 0.148790 0.091921 Na\n0.950475 0.148790 0.591921 Na\n0.049525 0.851210 0.408079 Na\n0.280711 0.468147 0.920736 Ga\n0.719289 0.531853 0.079264 Ga\n0.780711 0.531853 0.579264 Ga\n0.219289 0.468147 0.420736 Ga\n0.276768 0.845808 0.591450 Ga\n0.723232 0.154192 0.408550 Ga\n0.776768 0.154192 0.908550 Ga\n0.223232 0.845808 0.091450 Ga\n0.781141 0.815862 0.765983 Ga\n0.218859 0.184138 0.234017 Ga\n0.281141 0.184138 0.734017 Ga\n0.718859 0.815862 0.265983 Ga\n0.168249 0.813495 0.762482 Ge\n0.831751 0.186505 0.237518 Ge\n0.668249 0.186505 0.737518 Ge\n0.331751 0.813495 0.262482 Ge\n0.168069 0.521904 0.577828 Ge\n0.831931 0.478096 0.422172 Ge\n0.668069 0.478096 0.922172 Ge\n0.331931 0.521904 0.077828 Ge\n0.662140 0.851312 0.592065 Ge\n0.337860 0.148688 0.407935 Ge\n0.162140 0.148688 0.907935 Ge\n0.837860 0.851312 0.092065 Ge\n0.274666 0.618534 0.804948 O\n0.725334 0.381466 0.195052 O\n0.774666 0.381466 0.695052 O\n0.225334 0.618534 0.304948 O\n0.142508 0.286679 0.951274 O\n0.857492 0.713321 0.048726 O\n0.642508 0.713321 0.548726 O\n0.357492 0.286679 0.451274 O\n0.981431 0.623705 0.549497 O\n0.018569 0.376295 0.450503 O\n0.481431 0.376295 0.950503 O\n0.518569 0.623705 0.049497 O\n0.981363 0.755388 0.812610 O\n0.018637 0.244612 0.187390 O\n0.481363 0.244612 0.687390 O\n0.518637 0.755388 0.312610 O\n0.257854 0.949599 0.795135 O\n0.742146 0.050401 0.204865 O\n0.757854 0.050401 0.704865 O\n0.242146 0.949599 0.295135 O\n0.266559 0.610074 0.633771 O\n0.733441 0.389926 0.366229 O\n0.766559 0.389926 0.866229 O\n0.233441 0.610074 0.133771 O\n0.232124 0.580504 0.981118 O\n0.767876 0.419496 0.018882 O\n0.732124 0.419496 0.518882 O\n0.267876 0.580504 0.481118 O\n0.762316 0.736766 0.689165 O\n0.237684 0.263234 0.310835 O\n0.262316 0.263234 0.810835 O\n0.737684 0.736766 0.189165 O\n0.142333 0.909146 0.652209 O\n0.857667 0.090854 0.347791 O\n0.642333 0.090854 0.847791 O\n0.357667 0.909146 0.152209 O\n0.258693 0.952640 0.976011 O\n0.741307 0.047360 0.023989 O\n0.758693 0.047360 0.523989 O\n0.241307 0.952640 0.476011 O\n0.473590 0.908697 0.612166 O\n0.526410 0.091303 0.387834 O\n0.973590 0.091303 0.887834 O\n0.026410 0.908697 0.112166 O\n0.147974 0.297773 0.641973 O\n0.852026 0.702227 0.358027 O\n0.647974 0.702227 0.858027 O\n0.352026 0.297773 0.141973 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
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"Ga",
"Ge",
"O"
],
"chemical_system": "Ga-Ge-Na-O",
"density": 3.7911365088106286,
"density_atomic": 0.06968172950057386,
"volume": 1205.480986221908,
"volume_molar": 8.642352598252323,
"formula_full": "Na12 Ga12 Ge12 O48",
"formula_reduced": "NaGaGeO4",
"formula_anonymous": "ABCD4",
"energy": -532.0255961400001,
"energy_per_atom": -6.333638049285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.04959614,
"band_gap": 3.1167,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.858000Z",
"spacegroup": 14
},
{
"id": "mp-1214067",
"created_at": "2022-09-04T14:39:43.931951Z",
"structure_string": "Cd8 As4 O8\n1.0\n-4.989252 -5.613430 0.000000\n-4.989252 5.613430 0.000000\n4.989252 0.000000 -8.292042\nCd As O\n8 4 8\ndirect\n0.307135 0.167651 0.695263 Cd\n0.388129 0.527613 0.695263 Cd\n0.832349 0.692865 0.304737 Cd\n0.942865 0.582349 0.804737 Cd\n0.472387 0.611871 0.304737 Cd\n0.861871 0.222387 0.804737 Cd\n0.417651 0.057135 0.195263 Cd\n0.777613 0.138129 0.195263 Cd\n0.625000 0.875000 0.750000 As\n0.125000 0.875000 0.750000 As\n0.125000 0.375000 0.250000 As\n0.125000 0.875000 0.250000 As\n0.731320 0.737736 0.910309 O\n0.178990 0.172574 0.910309 O\n0.262264 0.268680 0.089691 O\n0.518680 0.012264 0.589691 O\n0.827426 0.821010 0.089691 O\n0.071010 0.577426 0.589691 O\n0.987736 0.481320 0.410309 O\n0.422574 0.928990 0.410309 O\n",
"nsites": 20,
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"elements": [
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"As",
"O"
],
"chemical_system": "As-Cd-O",
"density": 4.7441108792665405,
"density_atomic": 0.04306007237221342,
"volume": 464.46740328532195,
"volume_molar": 13.985440405079476,
"formula_full": "Cd8 As4 O8",
"formula_reduced": "Cd2AsO2",
"formula_anonymous": "AB2C2",
"energy": -67.91338153,
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.492000Z",
"spacegroup": 70
},
{
"id": "mp-1180454",
"created_at": "2022-09-04T14:39:43.933376Z",
"structure_string": "Na4 Te2 P2 O22\n1.0\n14.779357 0.000000 0.000000\n0.000000 6.087401 0.000000\n0.000000 3.022028 5.321033\nNa Te P O\n4 2 2 22\ndirect\n0.044044 0.330711 0.332732 Na\n0.544044 0.669289 0.667268 Na\n0.312556 0.668727 0.669651 Na\n0.812556 0.331273 0.330349 Na\n0.495185 0.331723 0.327042 Te\n0.995185 0.668277 0.672958 Te\n0.263248 0.993008 0.004568 P\n0.763248 0.006992 0.995432 P\n0.230579 0.824091 0.899186 O\n0.233493 0.876855 0.280771 O\n0.237929 0.275208 0.833767 O\n0.730579 0.175909 0.100814 O\n0.733493 0.123145 0.719229 O\n0.737929 0.724792 0.166233 O\n0.437068 0.435987 0.545472 O\n0.432843 0.553036 0.019526 O\n0.431983 0.017735 0.433646 O\n0.937068 0.564013 0.454528 O\n0.932843 0.446964 0.980474 O\n0.931983 0.982265 0.566354 O\n0.061409 0.694746 0.931011 O\n0.057689 0.920402 0.373043 O\n0.062550 0.382079 0.692812 O\n0.561409 0.305254 0.068989 O\n0.557689 0.079598 0.626957 O\n0.562550 0.617921 0.307188 O\n0.367967 0.023869 0.982113 O\n0.867967 0.976131 0.017887 O\n0.211257 0.335419 0.328048 O\n0.711257 0.664581 0.671952 O\n",
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"elements": [
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"O"
],
"chemical_system": "Na-O-P-Te",
"density": 2.639998320275125,
"density_atomic": 0.06266684800955667,
"volume": 478.72201894413155,
"volume_molar": 9.609771276643157,
"formula_full": "Na4 Te2 P2 O22",
"formula_reduced": "Na2TePO11",
"formula_anonymous": "ABC2D11",
"energy": -159.69713430000002,
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"updated_at": "2021-11-28T01:34:41.642000Z",
"spacegroup": 4
}
]
}