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{
"count": 146323,
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"results": [
{
"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-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,
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"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-557236",
"created_at": "2022-09-04T14:40:54.048303Z",
"structure_string": "Te8 As8 Se32 S4 O8 F48\n1.0\n8.829294 0.000000 0.000000\n0.000000 7.484480 0.000000\n0.000000 1.017741 36.829252\nTe As Se S O F\n8 8 32 4 8 48\ndirect\n0.461589 0.152534 0.685598 Te\n0.961589 0.847466 0.814402 Te\n0.038411 0.152534 0.185598 Te\n0.329377 0.303600 0.072561 Te\n0.170623 0.303600 0.572561 Te\n0.829377 0.696400 0.427439 Te\n0.670623 0.696400 0.927439 Te\n0.538411 0.847466 0.314402 Te\n0.121243 0.223720 0.454358 As\n0.878757 0.776280 0.545642 As\n0.256851 0.395292 0.292587 As\n0.743149 0.604708 0.707413 As\n0.756851 0.604708 0.207413 As\n0.243149 0.395292 0.792587 As\n0.378757 0.223720 0.954358 As\n0.621243 0.776280 0.045642 As\n0.753208 0.078948 0.298307 Se\n0.034737 0.102218 0.703816 Se\n0.057414 0.662147 0.382877 Se\n0.227454 0.991840 0.097821 Se\n0.942586 0.337853 0.617123 Se\n0.442586 0.662147 0.882877 Se\n0.786834 0.572218 0.831806 Se\n0.253208 0.921052 0.201693 Se\n0.465263 0.102218 0.203816 Se\n0.633523 0.509658 0.390317 Se\n0.417361 0.939439 0.853796 Se\n0.011451 0.938188 0.881237 Se\n0.965263 0.897782 0.296184 Se\n0.713166 0.572218 0.331806 Se\n0.488549 0.938188 0.381237 Se\n0.511451 0.061812 0.618763 Se\n0.272546 0.991840 0.597821 Se\n0.727454 0.008160 0.402179 Se\n0.746792 0.078948 0.798307 Se\n0.286834 0.427782 0.668194 Se\n0.133523 0.490342 0.109683 Se\n0.557414 0.337853 0.117123 Se\n0.534737 0.897782 0.796184 Se\n0.582639 0.060561 0.146204 Se\n0.246792 0.921052 0.701693 Se\n0.213166 0.427782 0.168194 Se\n0.866477 0.509658 0.890317 Se\n0.772546 0.008160 0.902179 Se\n0.366477 0.490342 0.609683 Se\n0.917361 0.060561 0.646204 Se\n0.988549 0.061812 0.118763 Se\n0.082639 0.939439 0.353796 Se\n0.352253 0.729806 0.491846 S\n0.647747 0.270194 0.508154 S\n0.852253 0.270194 0.008154 S\n0.147747 0.729806 0.991846 S\n0.615347 0.359758 0.473552 O\n0.022203 0.755877 0.966783 O\n0.115347 0.640242 0.026448 O\n0.522203 0.244123 0.533217 O\n0.384653 0.640242 0.526448 O\n0.477797 0.755877 0.466783 O\n0.977797 0.244123 0.033217 O\n0.884653 0.359758 0.973552 O\n0.932011 0.553935 0.228345 F\n0.327962 0.177945 0.304979 F\n0.067989 0.446065 0.771655 F\n0.738202 0.808020 0.579105 F\n0.761798 0.808020 0.079105 F\n0.261798 0.191980 0.420895 F\n0.521093 0.255796 0.987218 F\n0.189094 0.308867 0.250767 F\n0.672038 0.822055 0.695021 F\n0.189579 0.611519 0.280054 F\n0.194154 0.440081 0.462417 F\n0.502643 0.320383 0.920403 F\n0.675726 0.520308 0.665620 F\n0.081599 0.340511 0.313392 F\n0.543948 0.990722 0.055440 F\n0.021093 0.744204 0.512782 F\n0.310421 0.611519 0.780054 F\n0.810421 0.388481 0.719946 F\n0.305846 0.440081 0.962417 F\n0.689094 0.691133 0.249233 F\n0.497357 0.679617 0.079597 F\n0.567989 0.553935 0.728345 F\n0.978907 0.255796 0.487218 F\n0.175726 0.479692 0.834380 F\n0.810906 0.691133 0.749233 F\n0.259462 0.127233 0.988165 F\n0.740538 0.872767 0.011835 F\n0.694154 0.559919 0.037583 F\n0.918401 0.659489 0.686608 F\n0.310906 0.308867 0.750767 F\n0.956052 0.990722 0.555440 F\n0.997357 0.320383 0.420403 F\n0.581599 0.659489 0.186608 F\n0.240538 0.127233 0.488165 F\n0.238202 0.191980 0.920895 F\n0.172038 0.177945 0.804979 F\n0.324274 0.479692 0.334380 F\n0.478907 0.744204 0.012782 F\n0.805846 0.559919 0.537583 F\n0.827962 0.822055 0.195021 F\n0.418401 0.340511 0.813392 F\n0.002643 0.679617 0.579597 F\n0.759462 0.872767 0.511835 F\n0.456052 0.009278 0.944560 F\n0.043948 0.009278 0.444560 F\n0.432011 0.446065 0.271655 F\n0.689579 0.388481 0.219946 F\n0.824274 0.520308 0.165620 F\n",
"nsites": 108,
"nelements": 6,
"elements": [
"Te",
"As",
"Se",
"S",
"O",
"F"
],
"chemical_system": "As-F-O-S-Se-Te",
"density": 3.6264165470734024,
"density_atomic": 0.04437549867531756,
"volume": 2433.77546673231,
"volume_molar": 13.570868924904325,
"formula_full": "Te8 As8 Se32 S4 O8 F48",
"formula_reduced": "Te2As2Se8S(OF6)2",
"formula_anonymous": "AB2C2D2E8F12",
"energy": -501.17592967,
"energy_per_atom": -4.640517867314815,
"energy_above_hull": null,
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"energy_uncorrected": -458.39992967,
"band_gap": 1.1774,
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"is_magnetic": false,
"total_magnetization": 0.0907758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.392000Z",
"spacegroup": 14
},
{
"id": "mp-772315",
"created_at": "2022-09-04T14:40:58.568877Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.818088 0.000000 0.000000\n-0.048259 8.960321 0.000000\n-0.026946 -0.036483 10.335596\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.251959 0.083726 0.120030 Na\n0.252390 0.082959 0.620157 Na\n0.000422 0.258653 0.376440 Na\n0.499755 0.258247 0.376511 Na\n0.002283 0.258553 0.875967 Na\n0.501670 0.741453 0.125193 Na\n0.998474 0.741292 0.124815 Na\n0.502005 0.741663 0.622643 Na\n0.998072 0.741286 0.622436 Na\n0.747632 0.917057 0.879467 Na\n0.488598 0.269897 0.880277 Li\n0.749921 0.915421 0.378217 Li\n0.747662 0.360564 0.109884 Mn\n0.749081 0.360218 0.612059 Mn\n0.250208 0.639528 0.389237 Mn\n0.249531 0.638241 0.888269 Mn\n0.249725 0.410914 0.147095 P\n0.253242 0.408803 0.649682 P\n0.750046 0.593882 0.351178 P\n0.745716 0.586124 0.850552 P\n0.749215 0.058990 0.136018 C\n0.748858 0.055519 0.629148 C\n0.250089 0.940133 0.367923 C\n0.256031 0.943835 0.868401 C\n0.249154 0.084111 0.357312 O\n0.267812 0.088633 0.858696 O\n0.748566 0.118167 0.021092 O\n0.749549 0.108535 0.511901 O\n0.748221 0.145631 0.237412 O\n0.746512 0.146320 0.728541 O\n0.064868 0.318982 0.107006 O\n0.430972 0.318670 0.102629 O\n0.067056 0.317823 0.610431 O\n0.433680 0.317808 0.603978 O\n0.253009 0.428413 0.297847 O\n0.750289 0.436694 0.413947 O\n0.262384 0.422958 0.801102 O\n0.735684 0.425222 0.907714 O\n0.249787 0.569305 0.087417 O\n0.749343 0.571631 0.200993 O\n0.250234 0.567968 0.590740 O\n0.748621 0.571623 0.699948 O\n0.568899 0.688979 0.390955 O\n0.932402 0.689253 0.391102 O\n0.566100 0.681278 0.892058 O\n0.931927 0.673986 0.894632 O\n0.250451 0.855671 0.264802 O\n0.249541 0.859950 0.765054 O\n0.250785 0.877514 0.481404 O\n0.249913 0.880238 0.981265 O\n0.750822 0.915123 0.151226 O\n0.750833 0.912559 0.647197 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.849295198974173,
"density_atomic": 0.08235342158755567,
"volume": 631.4248879715966,
"volume_molar": 7.312556836023434,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.85231565,
"energy_per_atom": -7.189467608653846,
"energy_above_hull": null,
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"energy_uncorrected": -347.94431565,
"band_gap": 3.3704,
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"total_magnetization": 20.0048613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.243000Z",
"spacegroup": 1
},
{
"id": "mp-1199595",
"created_at": "2022-09-04T14:40:55.204954Z",
"structure_string": "Mn1 Sn4 H24 C8 Se10 N2\n1.0\n-5.172472 5.172472 8.103365\n5.172472 -5.172472 8.103365\n5.172472 5.172472 -8.103365\nMn Sn H C Se N\n1 4 24 8 10 2\ndirect\n0.250000 0.750000 0.500000 Mn\n0.406897 0.667975 0.893342 Sn\n0.774633 0.513555 0.106658 Sn\n0.332025 0.225367 0.738922 Sn\n0.486445 0.593103 0.261078 Sn\n0.044542 0.791089 0.864292 H\n0.926796 0.180250 0.135708 H\n0.208911 0.073204 0.253454 H\n0.819750 0.955458 0.746546 H\n0.023569 0.822791 0.031354 H\n0.791436 0.992214 0.968646 H\n0.177209 0.208564 0.200778 H\n0.007786 0.976431 0.799222 H\n0.856706 0.773725 0.814197 H\n0.959527 0.042508 0.185803 H\n0.226275 0.040473 0.082981 H\n0.957492 0.143294 0.917019 H\n0.913426 0.135161 0.575221 H\n0.559940 0.338205 0.424779 H\n0.864839 0.440060 0.778265 H\n0.661795 0.086574 0.221735 H\n0.802311 0.177104 0.662168 H\n0.514936 0.140143 0.337832 H\n0.822896 0.485064 0.625207 H\n0.859857 0.197689 0.374793 H\n0.716135 0.024702 0.425178 H\n0.599524 0.290958 0.574822 H\n0.975298 0.400476 0.691433 H\n0.709042 0.283865 0.308567 H\n0.979876 0.833478 0.920988 C\n0.912489 0.058888 0.079012 C\n0.166522 0.087511 0.146399 C\n0.941112 0.020124 0.853601 C\n0.799429 0.137942 0.543938 C\n0.594004 0.255492 0.456062 C\n0.862058 0.405996 0.661488 C\n0.744508 0.200571 0.338512 C\n0.391612 0.770715 0.161461 Se\n0.609253 0.230150 0.838539 Se\n0.229285 0.390747 0.620897 Se\n0.769850 0.608388 0.379103 Se\n0.687172 0.687172 0.000000 Se\n0.312828 0.312828 0.000000 Se\n0.312583 0.847618 0.807269 Se\n0.040350 0.505314 0.192731 Se\n0.152382 0.959650 0.464964 Se\n0.494686 0.687417 0.535036 Se\n0.000000 0.000000 0.000000 N\n0.750000 0.250000 0.500000 N\n",
"nsites": 49,
"nelements": 6,
"elements": [
"Mn",
"Sn",
"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-Mn-N-Se-Sn",
"density": 2.8103157444424074,
"density_atomic": 0.0565033751594813,
"volume": 867.2048326617136,
"volume_molar": 10.65801953069609,
"formula_full": "Mn1 Sn4 H24 C8 Se10 N2",
"formula_reduced": "MnSn4H24C8(Se5N)2",
"formula_anonymous": "AB2C4D8E10F24",
"energy": -247.96217121000004,
"energy_per_atom": -5.06045247367347,
"energy_above_hull": null,
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"energy_uncorrected": -242.52017121,
"band_gap": 0.9195,
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"updated_at": "2021-11-28T01:34:59.834000Z",
"spacegroup": 82
},
{
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"nsites": 104,
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"elements": [
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"chemical_system": "C-F-H-O-S-Y",
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"density_atomic": 0.08375607813140784,
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"volume_molar": 7.190094013895507,
"formula_full": "Y2 H36 C6 S6 O36 F18",
"formula_reduced": "YH18C3S3(O2F)9",
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"updated_at": "2021-11-28T01:34:58.166000Z",
"spacegroup": 176
},
{
"id": "mp-1217801",
"created_at": "2022-09-04T14:40:54.693021Z",
"structure_string": "Sr1 Ti1 Nb2 Bi2 Pb1 O12\n1.0\n-2.792581 -2.792581 0.000000\n-2.792581 2.792581 0.000000\n-2.792581 0.000000 -16.516090\nSr Ti Nb Bi Pb O\n1 1 2 2 1 12\ndirect\n0.940344 0.940344 0.119313 Sr\n0.499144 0.499144 0.001713 Ti\n0.628618 0.628618 0.742765 Nb\n0.372710 0.372710 0.254581 Nb\n0.212380 0.212380 0.575240 Bi\n0.786673 0.786673 0.426655 Bi\n0.057570 0.057570 0.884859 Pb\n0.559871 0.559871 0.880258 O\n0.439619 0.439619 0.120763 O\n0.249861 0.749861 0.500278 O\n0.749861 0.249861 0.500278 O\n0.121795 0.621795 0.756411 O\n0.380705 0.880705 0.238589 O\n0.880705 0.380705 0.238589 O\n0.621795 0.121795 0.756411 O\n0.686272 0.686272 0.627456 O\n0.315173 0.315173 0.369654 O\n0.998453 0.498453 0.003094 O\n0.498453 0.998453 0.003094 O\n",
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"updated_at": "2021-11-28T01:35:23.453000Z",
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]
}