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{
"count": 146323,
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"results": [
{
"id": "mp-1233858",
"created_at": "2022-09-04T14:41:23.533967Z",
"structure_string": "K1 Mg1 Ni2 H3 Se2 O10\n1.0\n4.485196 3.317553 -2.297292\n4.485398 -3.318305 -2.298016\n0.699872 -0.000908 -8.360926\nK Mg Ni H Se O\n1 1 2 3 2 10\ndirect\n0.504622 0.504777 0.563984 K\n0.452468 0.452478 0.242153 Mg\n0.985293 0.499268 0.021231 Ni\n0.499166 0.985349 0.021291 Ni\n0.755775 0.755666 0.703708 H\n0.208549 0.208609 0.244303 H\n0.588702 0.588449 0.875457 H\n0.893284 0.893347 0.270972 Se\n0.098447 0.098457 0.749581 Se\n0.777223 0.777236 0.507270 O\n0.230199 0.230255 0.519019 O\n0.221418 0.808178 0.239995 O\n0.808211 0.221444 0.239975 O\n0.778323 0.190103 0.810295 O\n0.190094 0.778363 0.810299 O\n0.696135 0.695958 0.847635 O\n0.310063 0.310070 0.125070 O\n0.684950 0.684949 0.170702 O\n0.200553 0.200524 0.859726 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"K",
"Mg",
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Mg-Ni-O-Se",
"density": 3.4979084663857414,
"density_atomic": 0.07977093361508654,
"volume": 238.181993602826,
"volume_molar": 7.549292063019147,
"formula_full": "K1 Mg1 Ni2 H3 Se2 O10",
"formula_reduced": "KMgNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -107.42485241,
"energy_per_atom": -5.653939600526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.47285241,
"band_gap": 1.1218000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999625,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.950000Z",
"spacegroup": 8
},
{
"id": "mp-1194141",
"created_at": "2022-09-04T14:41:28.702219Z",
"structure_string": "Ag2 Sb2 C4 N4 Cl4 F12\n1.0\n7.805005 0.000000 0.000000\n0.000000 9.348960 0.000000\n-4.646806 0.000000 8.177861\nAg Sb C N Cl F\n2 2 4 4 4 12\ndirect\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.390247 0.666494 0.552447 C\n0.390247 0.833506 0.052447 C\n0.609753 0.333506 0.447553 C\n0.609753 0.166494 0.947553 C\n0.266079 0.596032 0.550666 N\n0.266079 0.903968 0.050666 N\n0.733921 0.403968 0.449334 N\n0.733921 0.096032 0.949334 N\n0.560972 0.762207 0.553462 Cl\n0.560972 0.737793 0.053462 Cl\n0.439028 0.237793 0.446538 Cl\n0.439028 0.262207 0.946538 Cl\n0.083245 0.954098 0.343950 F\n0.083245 0.545902 0.843950 F\n0.916755 0.045902 0.656050 F\n0.916755 0.454098 0.156050 F\n0.254555 0.948463 0.677510 F\n0.254555 0.551537 0.177510 F\n0.745445 0.051537 0.322490 F\n0.745445 0.448463 0.822490 F\n0.909358 0.806475 0.489472 F\n0.909358 0.693525 0.989472 F\n0.090642 0.193525 0.510528 F\n0.090642 0.306475 0.010528 F\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Ag",
"Sb",
"C",
"N",
"Cl",
"F"
],
"chemical_system": "Ag-C-Cl-F-N-Sb",
"density": 2.5966286406047057,
"density_atomic": 0.04692257309977818,
"volume": 596.7277186709176,
"volume_molar": 12.834208275821235,
"formula_full": "Ag2 Sb2 C4 N4 Cl4 F12",
"formula_reduced": "AgSbC2N2(ClF3)2",
"formula_anonymous": "ABC2D2E2F6",
"energy": -153.91921835,
"energy_per_atom": -5.497114941071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.47521835,
"band_gap": 3.1523000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0339608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.364000Z",
"spacegroup": 14
},
{
"id": "mp-721013",
"created_at": "2022-09-04T14:41:21.822673Z",
"structure_string": "Zn4 Ga4 P8 H16 N4 O32\n1.0\n9.162598 0.000000 0.000000\n-1.143031 -9.408442 0.000000\n-1.277048 0.004672 -9.399247\nZn Ga P H N O\n4 4 8 16 4 32\ndirect\n0.072005 0.960416 0.204725 Zn\n0.435908 0.800012 0.042782 Zn\n0.562809 0.203510 0.958679 Zn\n0.881059 0.572180 0.684755 Zn\n0.114013 0.425676 0.313650 Ga\n0.384811 0.686272 0.572525 Ga\n0.615989 0.313980 0.433495 Ga\n0.933540 0.041834 0.795879 Ga\n0.080218 0.785726 0.916226 P\n0.045224 0.712443 0.441418 P\n0.453414 0.556181 0.289240 P\n0.585246 0.913202 0.788277 P\n0.419028 0.089012 0.216124 P\n0.540538 0.444938 0.711901 P\n0.955163 0.285671 0.561577 P\n0.914891 0.212057 0.086834 P\n0.130508 0.364243 0.892043 H\n0.205433 0.531107 0.937115 H\n0.230037 0.972542 0.608968 H\n0.195694 0.138759 0.574849 H\n0.307518 0.424122 0.862611 H\n0.270644 0.389057 0.026922 H\n0.293136 0.061572 0.467785 H\n0.371096 0.103830 0.639148 H\n0.630212 0.895939 0.358029 H\n0.704957 0.937649 0.527503 H\n0.729914 0.610902 0.970686 H\n0.693745 0.577602 0.136202 H\n0.806048 0.859050 0.424412 H\n0.770706 0.026031 0.387920 H\n0.793563 0.469826 0.060704 H\n0.869794 0.639571 0.103640 H\n0.227695 0.426843 0.929397 N\n0.273871 0.069780 0.573491 N\n0.727538 0.928785 0.424306 N\n0.772716 0.574791 0.068952 N\n0.071373 0.914504 0.807067 O\n0.037071 0.861343 0.380604 O\n0.020028 0.826646 0.052131 O\n0.050304 0.602926 0.319260 O\n0.025130 0.345578 0.143252 O\n0.090651 0.317373 0.476064 O\n0.186564 0.710276 0.554030 O\n0.241249 0.750861 0.938618 O\n0.265367 0.061335 0.267445 O\n0.313705 0.445319 0.292281 O\n0.394743 0.517272 0.667986 O\n0.490989 0.851034 0.647446 O\n0.453739 0.677997 0.397566 O\n0.482183 0.951387 0.181667 O\n0.586672 0.806560 0.910882 O\n0.521663 0.380079 0.857525 O\n0.468497 0.617711 0.142264 O\n0.416808 0.195234 0.091551 O\n0.521659 0.050692 0.818784 O\n0.542809 0.320913 0.604579 O\n0.524269 0.149153 0.352318 O\n0.593346 0.476941 0.329880 O\n0.673511 0.557958 0.709952 O\n0.744955 0.948940 0.743476 O\n0.762486 0.265101 0.054097 O\n0.813942 0.284619 0.450508 O\n0.904187 0.674260 0.511274 O\n0.983276 0.650393 0.859344 O\n0.960723 0.388552 0.684021 O\n0.972947 0.170981 0.944856 O\n0.969133 0.133273 0.623262 O\n0.917334 0.089679 0.193242 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Zn",
"Ga",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ga-H-N-O-P-Zn",
"density": 2.81265903292757,
"density_atomic": 0.08392271117290831,
"volume": 810.2693424655657,
"volume_molar": 7.175817696823944,
"formula_full": "Zn4 Ga4 P8 H16 N4 O32",
"formula_reduced": "ZnGaP2H4NO8",
"formula_anonymous": "ABCD2E4F8",
"energy": -439.48692071,
"energy_per_atom": -6.463042951617647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.05892071,
"band_gap": 3.5802,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.108000Z",
"spacegroup": 1
},
{
"id": "mp-558106",
"created_at": "2022-09-04T14:41:23.700779Z",
"structure_string": "Sn1 H58 C16 S4 N22 O18\n1.0\n7.459739 0.000000 0.000000\n-2.751136 10.414028 0.000000\n-0.501676 -4.435458 15.647258\nSn H C S N O\n1 58 16 4 22 18\ndirect\n0.000000 0.500000 0.000000 Sn\n0.292636 0.276166 0.483202 H\n0.200585 0.754701 0.026576 H\n0.007731 0.252358 0.337625 H\n0.707364 0.723834 0.516798 H\n0.154931 0.896771 0.531387 H\n0.675776 0.488111 0.748966 H\n0.384251 0.955843 0.831748 H\n0.136457 0.392045 0.714550 H\n0.403492 0.743135 0.509720 H\n0.887865 0.946465 0.417384 H\n0.224661 0.389114 0.566480 H\n0.645884 0.410025 0.330964 H\n0.354116 0.589975 0.669036 H\n0.863543 0.607955 0.285450 H\n0.519347 0.991451 0.928368 H\n0.810742 0.599900 0.642055 H\n0.259394 0.845717 0.227804 H\n0.596508 0.256865 0.490280 H\n0.963733 0.975172 0.922323 H\n0.799415 0.245299 0.973424 H\n0.690316 0.690034 0.275365 H\n0.392277 0.308143 0.194548 H\n0.189258 0.400100 0.357945 H\n0.678739 0.780497 0.911070 H\n0.740606 0.154283 0.772196 H\n0.251730 0.305393 0.938063 H\n0.480653 0.008549 0.071632 H\n0.324224 0.511889 0.251034 H\n0.321261 0.219503 0.088930 H\n0.372079 0.258029 0.848831 H\n0.303814 0.648513 0.950285 H\n0.296600 0.742687 0.691557 H\n0.313016 0.050159 0.523327 H\n0.686984 0.949841 0.476673 H\n0.703400 0.257313 0.308443 H\n0.607723 0.691857 0.805452 H\n0.992269 0.747642 0.662375 H\n0.112135 0.053535 0.582616 H\n0.036267 0.024828 0.077677 H\n0.845069 0.103229 0.468613 H\n0.696186 0.351487 0.049715 H\n0.833345 0.444199 0.811926 H\n0.615749 0.044157 0.168252 H\n0.658592 0.338537 0.937945 H\n0.775339 0.610886 0.433520 H\n0.148746 0.846479 0.324259 H\n0.166655 0.555801 0.188074 H\n0.851254 0.153521 0.675741 H\n0.945169 0.094159 0.757106 H\n0.765857 0.369086 0.572457 H\n0.074184 0.944039 0.827516 H\n0.309684 0.309966 0.724635 H\n0.341408 0.661463 0.062055 H\n0.925816 0.055961 0.172484 H\n0.234143 0.630914 0.427543 H\n0.054831 0.905841 0.242894 H\n0.748270 0.694607 0.061937 H\n0.627921 0.741971 0.151169 H\n0.821018 0.642766 0.168117 C\n0.752297 0.999376 0.061008 C\n0.502405 0.394880 0.579133 C\n0.242295 0.661660 0.011123 C\n0.926639 0.425356 0.347648 C\n0.780291 0.997713 0.436350 C\n0.818178 0.102243 0.725709 C\n0.497595 0.605120 0.420867 C\n0.757705 0.338340 0.988877 C\n0.745473 0.602753 0.874301 C\n0.219709 0.002287 0.563650 C\n0.178982 0.357234 0.831883 C\n0.247703 0.000624 0.938992 C\n0.254527 0.397247 0.125699 C\n0.181822 0.897757 0.274291 C\n0.073361 0.574644 0.652352 C\n0.648632 0.987596 0.341057 S\n0.678106 0.936457 0.677992 S\n0.351368 0.012404 0.658943 S\n0.321894 0.063543 0.322008 S\n0.261919 0.503728 0.191850 N\n0.917211 0.024584 0.107819 N\n0.347399 0.308748 0.135115 N\n0.254705 0.641422 0.676626 N\n0.368966 0.665761 0.455697 N\n0.508598 0.945256 0.618431 N\n0.716363 0.691177 0.122000 N\n0.082789 0.975416 0.892181 N\n0.950263 0.646554 0.649187 N\n0.049737 0.353446 0.350813 N\n0.652601 0.691252 0.864885 N\n0.326356 0.348627 0.540006 N\n0.745295 0.358578 0.323374 N\n0.673644 0.651373 0.459994 N\n0.283637 0.308823 0.878000 N\n0.399553 0.993319 0.896355 N\n0.786922 0.644870 0.248508 N\n0.631034 0.334239 0.544303 N\n0.738081 0.496272 0.808150 N\n0.600447 0.006681 0.103645 N\n0.213078 0.355130 0.751492 N\n0.491402 0.054744 0.381569 N\n0.739479 0.966243 0.979543 O\n0.020292 0.447132 0.633249 O\n0.953301 0.595398 0.135856 O\n0.229346 0.932231 0.707148 O\n0.166086 0.379376 0.052416 O\n0.046699 0.404602 0.864144 O\n0.382633 0.122179 0.252467 O\n0.425421 0.153468 0.706372 O\n0.209616 0.130359 0.380668 O\n0.833914 0.620624 0.947584 O\n0.770654 0.067769 0.292852 O\n0.574579 0.846532 0.293628 O\n0.545976 0.491841 0.646995 O\n0.979708 0.552868 0.366751 O\n0.790384 0.869641 0.619332 O\n0.454024 0.508159 0.353005 O\n0.260521 0.033757 0.020457 O\n0.617367 0.877821 0.747533 O\n",
"nsites": 119,
"nelements": 6,
"elements": [
"Sn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Sn",
"density": 1.4941077156255083,
"density_atomic": 0.09789631493278812,
"volume": 1215.571802490225,
"volume_molar": 6.1515499987252555,
"formula_full": "Sn1 H58 C16 S4 N22 O18",
"formula_reduced": "SnH58C16S4(N11O9)2",
"formula_anonymous": "AB4C16D18E22F58",
"energy": -709.81339917,
"energy_per_atom": -5.964818480420169,
"energy_above_hull": null,
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"energy_uncorrected": -697.44739917,
"band_gap": 4.7093,
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"updated_at": "2021-11-28T01:35:13.197000Z",
"spacegroup": 2
},
{
"id": "mp-1205257",
"created_at": "2022-09-04T14:41:29.404956Z",
"structure_string": "Cd8 Si24 P8 H216 C72 I16\n1.0\n15.867575 0.000000 0.000000\n0.000000 16.694187 0.000000\n0.000000 0.000000 19.045762\nCd Si P H C I\n8 24 8 216 72 16\ndirect\n0.309011 0.778552 0.329406 Cd\n0.190989 0.221448 0.829406 Cd\n0.809011 0.721448 0.670594 Cd\n0.690989 0.278552 0.170594 Cd\n0.130390 0.743345 0.171425 Cd\n0.369610 0.256655 0.671425 Cd\n0.630390 0.756655 0.828575 Cd\n0.869610 0.243345 0.328575 Cd\n0.547058 0.782703 0.396722 Si\n0.952942 0.217297 0.896722 Si\n0.047058 0.717297 0.603278 Si\n0.452942 0.282703 0.103278 Si\n0.500428 0.667262 0.231935 Si\n0.999572 0.332738 0.731935 Si\n0.000428 0.832738 0.768065 Si\n0.499572 0.167262 0.268065 Si\n0.427535 0.587651 0.408466 Si\n0.072465 0.412349 0.908466 Si\n0.927535 0.912349 0.591534 Si\n0.572465 0.087651 0.091534 Si\n0.997948 0.919322 0.090055 Si\n0.502052 0.080678 0.590055 Si\n0.497948 0.580678 0.909945 Si\n0.002052 0.419322 0.409945 Si\n0.929910 0.838896 0.268644 Si\n0.570090 0.161104 0.768644 Si\n0.429910 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{
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