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{
"count": 146323,
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"results": [
{
"id": "mp-766411",
"created_at": "2022-09-04T14:40:37.064840Z",
"structure_string": "H32 Pd2 C8 S8 N16 Cl4\n1.0\n5.686014 8.569181 0.000000\n-5.686014 8.569181 0.000000\n0.000000 0.367144 8.960510\nH Pd C S N Cl\n32 2 8 8 16 4\ndirect\n0.938607 0.670591 0.634883 H\n0.670591 0.938607 0.134883 H\n0.613696 0.868649 0.829941 H\n0.793242 0.658270 0.731166 H\n0.868649 0.613696 0.329941 H\n0.658270 0.793242 0.231166 H\n0.976471 0.351966 0.679652 H\n0.351966 0.976471 0.179652 H\n0.600657 0.591817 0.550831 H\n0.518809 0.668945 0.720453 H\n0.591817 0.600657 0.050831 H\n0.668945 0.518809 0.220453 H\n0.296894 0.844032 0.724814 H\n0.211564 0.913495 0.555083 H\n0.844032 0.296894 0.224814 H\n0.913495 0.211564 0.055083 H\n0.086505 0.788436 0.944917 H\n0.155968 0.703106 0.775186 H\n0.788436 0.086505 0.444917 H\n0.703106 0.155968 0.275186 H\n0.331055 0.481191 0.779547 H\n0.408183 0.399343 0.949169 H\n0.481191 0.331055 0.279547 H\n0.399343 0.408183 0.449169 H\n0.648034 0.023529 0.820348 H\n0.023529 0.648034 0.320348 H\n0.341730 0.206758 0.768834 H\n0.131351 0.386304 0.670059 H\n0.206758 0.341730 0.268834 H\n0.386304 0.131351 0.170059 H\n0.329409 0.061393 0.865117 H\n0.061393 0.329409 0.365117 H\n0.823086 0.176914 0.750000 Pd\n0.176914 0.823086 0.250000 Pd\n0.797790 0.857472 0.717452 C\n0.857472 0.797790 0.217452 C\n0.405039 0.754096 0.533613 C\n0.754096 0.405039 0.033613 C\n0.245904 0.594961 0.966387 C\n0.594961 0.245904 0.466387 C\n0.142528 0.202210 0.782548 C\n0.202210 0.142528 0.282548 C\n0.904322 0.945908 0.655819 S\n0.945908 0.904322 0.155819 S\n0.746042 0.410428 0.840337 S\n0.410428 0.746042 0.340337 S\n0.589572 0.253958 0.659663 S\n0.253958 0.589572 0.159663 S\n0.054093 0.095678 0.844181 S\n0.095678 0.054092 0.344181 S\n0.677747 0.920401 0.793406 N\n0.920401 0.677747 0.293406 N\n0.842479 0.720311 0.687102 N\n0.720311 0.842479 0.187102 N\n0.517296 0.665629 0.606546 N\n0.665629 0.517296 0.106546 N\n0.295698 0.843119 0.610717 N\n0.843119 0.295698 0.110717 N\n0.156881 0.704302 0.889283 N\n0.704302 0.156881 0.389283 N\n0.334371 0.482704 0.893454 N\n0.482704 0.334371 0.393454 N\n0.279689 0.157521 0.812898 N\n0.157521 0.279689 0.312898 N\n0.079599 0.322253 0.706594 N\n0.322253 0.079599 0.206594 N\n0.449189 0.815895 0.942073 Cl\n0.815895 0.449189 0.442073 Cl\n0.184105 0.550811 0.557927 Cl\n0.550811 0.184105 0.057927 Cl\n",
"nsites": 70,
"nelements": 6,
"elements": [
"H",
"Pd",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pd-S",
"density": 1.832501895596589,
"density_atomic": 0.08016560503094546,
"volume": 873.1924367436466,
"volume_molar": 7.512125378053766,
"formula_full": "H32 Pd2 C8 S8 N16 Cl4",
"formula_reduced": "H16PdC4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -399.83235693,
"energy_per_atom": -5.711890813285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.57635693,
"band_gap": 2.0412,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012503,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.130000Z",
"spacegroup": 15
},
{
"id": "mp-1233654",
"created_at": "2022-09-04T14:40:37.038463Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.199200 -0.101296 0.414802\n-3.187365 5.307641 -0.415365\n1.010111 -0.579773 16.220807\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.301963 0.698062 0.373458 Ba\n0.294670 0.706533 0.765167 Ba\n0.669839 0.330428 0.624838 Ba\n0.580700 0.419555 0.874490 Ba\n0.348805 0.648131 0.134627 Ba\n0.660579 0.343019 0.231701 Ba\n0.852927 0.150235 0.988221 Ca\n0.962036 0.038313 0.790328 Nb\n0.007405 0.994537 0.201013 Nb\n0.121338 0.874618 0.008467 Ir\n0.674387 0.324301 0.426656 Cl\n0.325311 0.675725 0.567904 Cl\n0.114053 0.337150 0.876544 O\n0.315853 0.155845 0.744106 O\n0.200205 0.323997 0.259006 O\n0.845159 0.684261 0.744212 O\n0.838582 0.160627 0.720861 O\n0.909598 0.678449 0.107612 O\n0.151649 0.832284 0.259314 O\n0.321518 0.079162 0.107991 O\n0.879973 0.141309 0.126366 O\n0.663902 0.887532 0.876650 O\n0.674980 0.812519 0.257842 O\n0.117900 0.880493 0.896916 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 4.7549464242675095,
"density_atomic": 0.04566467225031186,
"volume": 525.5703986758845,
"volume_molar": 13.187745500481224,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -173.96945545,
"energy_per_atom": -7.248727310416666,
"energy_above_hull": null,
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"energy_uncorrected": -164.49745545,
"band_gap": 0.6802999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.485000Z",
"spacegroup": 1
},
{
"id": "mp-1205271",
"created_at": "2022-09-04T14:40:36.225900Z",
"structure_string": "Na8 Cu4 P16 H72 N16 O60\n1.0\n6.445836 0.000000 0.000000\n0.000000 14.723626 0.000000\n0.000000 0.000000 19.054994\nNa Cu P H N O\n8 4 16 72 16 60\ndirect\n0.704279 0.250000 0.748160 Na\n0.204279 0.250000 0.751840 Na\n0.295721 0.750000 0.251840 Na\n0.795721 0.750000 0.248160 Na\n0.671046 0.250000 0.336796 Na\n0.171046 0.250000 0.163204 Na\n0.328954 0.750000 0.663204 Na\n0.828954 0.750000 0.836796 Na\n0.499580 0.250000 0.027841 Cu\n0.999580 0.250000 0.472159 Cu\n0.500420 0.750000 0.972159 Cu\n0.000420 0.750000 0.527841 Cu\n0.548874 0.060769 0.107098 P\n0.048874 0.439231 0.392902 P\n0.451126 0.560769 0.892902 P\n0.951126 0.939231 0.607098 P\n0.451126 0.939231 0.892902 P\n0.951126 0.560769 0.607098 P\n0.548874 0.439231 0.107098 P\n0.048874 0.060769 0.392902 P\n0.724828 0.081247 0.961672 P\n0.224828 0.418753 0.538328 P\n0.275172 0.581247 0.038328 P\n0.775172 0.918753 0.461672 P\n0.275172 0.918753 0.038328 P\n0.775172 0.581247 0.461672 P\n0.724828 0.418753 0.961672 P\n0.224828 0.081247 0.538328 P\n0.817224 0.515664 0.052305 H\n0.317224 0.984336 0.447695 H\n0.182776 0.015664 0.947695 H\n0.682776 0.484336 0.552305 H\n0.182776 0.484336 0.947695 H\n0.682776 0.015664 0.552305 H\n0.817224 0.984336 0.052305 H\n0.317224 0.515664 0.447695 H\n0.713047 0.021774 0.370984 H\n0.213047 0.478226 0.129016 H\n0.286953 0.521774 0.629016 H\n0.786953 0.978226 0.870984 H\n0.286953 0.978226 0.629016 H\n0.786953 0.521774 0.870984 H\n0.713047 0.478226 0.370984 H\n0.213047 0.021774 0.129016 H\n0.578987 0.586536 0.193602 H\n0.078987 0.913464 0.306398 H\n0.421013 0.086536 0.806398 H\n0.921013 0.413464 0.693602 H\n0.421013 0.413464 0.806398 H\n0.921013 0.086536 0.693602 H\n0.578987 0.913464 0.193602 H\n0.078987 0.586536 0.306398 H\n0.524099 0.663282 0.141694 H\n0.024099 0.836718 0.358306 H\n0.475901 0.163282 0.858306 H\n0.975901 0.336718 0.641694 H\n0.475901 0.336718 0.858306 H\n0.975901 0.163282 0.641694 H\n0.524099 0.836718 0.141694 H\n0.024099 0.663282 0.358306 H\n0.544874 0.697104 0.376204 H\n0.044874 0.802896 0.123796 H\n0.455126 0.197104 0.623796 H\n0.955126 0.302896 0.876204 H\n0.455126 0.302896 0.623796 H\n0.955126 0.197104 0.876204 H\n0.544874 0.802896 0.376204 H\n0.044874 0.697104 0.123796 H\n0.575802 0.196898 0.494996 H\n0.075802 0.303102 0.005004 H\n0.424198 0.696898 0.505004 H\n0.924198 0.803102 0.994996 H\n0.424198 0.803102 0.505004 H\n0.924198 0.696898 0.994996 H\n0.575802 0.303102 0.494996 H\n0.075802 0.196898 0.005004 H\n0.593065 0.066871 0.261554 H\n0.093065 0.433129 0.238446 H\n0.406935 0.566871 0.738446 H\n0.906935 0.933129 0.761554 H\n0.406935 0.933129 0.738446 H\n0.906935 0.566871 0.761554 H\n0.593065 0.433129 0.261554 H\n0.093065 0.066871 0.238446 H\n0.917341 0.064934 0.182072 H\n0.417341 0.435066 0.317928 H\n0.082659 0.564934 0.817928 H\n0.582659 0.935066 0.682072 H\n0.082659 0.935066 0.817928 H\n0.582659 0.564934 0.682072 H\n0.917341 0.435066 0.182072 H\n0.417341 0.064934 0.317928 H\n0.718826 0.198544 0.189678 H\n0.218826 0.301456 0.310322 H\n0.281174 0.698544 0.810322 H\n0.781174 0.801456 0.689678 H\n0.281174 0.801456 0.810322 H\n0.781174 0.698544 0.689678 H\n0.718826 0.301456 0.189678 H\n0.218826 0.198544 0.310322 H\n0.711526 0.035408 0.042484 N\n0.211526 0.464592 0.457516 N\n0.288474 0.535408 0.957516 N\n0.788474 0.964592 0.542484 N\n0.288474 0.964592 0.957516 N\n0.788474 0.535408 0.542484 N\n0.711526 0.464592 0.042484 N\n0.211526 0.035408 0.457516 N\n0.831370 0.001168 0.405144 N\n0.331370 0.498832 0.094856 N\n0.168630 0.501168 0.594856 N\n0.668630 0.998832 0.905144 N\n0.168630 0.998832 0.594856 N\n0.668630 0.501168 0.905144 N\n0.831370 0.498832 0.405144 N\n0.331370 0.001168 0.094856 N\n0.651520 0.032600 0.175816 O\n0.151520 0.467400 0.324184 O\n0.348480 0.532600 0.824184 O\n0.848480 0.967400 0.675816 O\n0.348480 0.967400 0.824184 O\n0.848480 0.532600 0.675816 O\n0.651520 0.467400 0.175816 O\n0.151520 0.032600 0.324184 O\n0.992822 0.161685 0.393823 O\n0.492822 0.338315 0.106177 O\n0.007178 0.661685 0.606177 O\n0.507178 0.838315 0.893823 O\n0.007178 0.838315 0.606177 O\n0.507178 0.661685 0.893823 O\n0.992822 0.338315 0.393823 O\n0.492822 0.161685 0.106177 O\n0.553868 0.153756 0.957818 O\n0.053868 0.346244 0.542182 O\n0.446132 0.653756 0.042182 O\n0.946132 0.846244 0.457818 O\n0.446132 0.846244 0.042182 O\n0.946132 0.653756 0.457818 O\n0.553868 0.346244 0.957818 O\n0.053868 0.153756 0.542182 O\n0.553733 0.609865 0.446612 O\n0.053733 0.890135 0.053388 O\n0.446267 0.109865 0.553388 O\n0.946267 0.390135 0.946612 O\n0.446267 0.390135 0.553388 O\n0.946267 0.109865 0.946612 O\n0.553733 0.890135 0.446612 O\n0.053733 0.609865 0.053388 O\n0.547494 0.652161 0.191986 O\n0.047494 0.847839 0.308014 O\n0.452506 0.152161 0.808014 O\n0.952506 0.347839 0.691986 O\n0.452506 0.347839 0.808014 O\n0.952506 0.152161 0.691986 O\n0.547494 0.847839 0.191986 O\n0.047494 0.652161 0.308014 O\n0.954560 0.250000 0.844252 O\n0.454560 0.250000 0.655748 O\n0.045440 0.750000 0.155748 O\n0.545440 0.750000 0.344252 O\n0.632706 0.250000 0.469562 O\n0.132706 0.250000 0.030438 O\n0.367294 0.750000 0.530438 O\n0.867294 0.750000 0.969562 O\n0.563465 0.083935 0.310976 O\n0.063465 0.416065 0.189024 O\n0.436535 0.583935 0.689024 O\n0.936535 0.916065 0.810976 O\n0.436535 0.916065 0.689024 O\n0.936535 0.583935 0.810976 O\n0.563465 0.416065 0.310976 O\n0.063465 0.083935 0.189024 O\n0.788874 0.250000 0.211950 O\n0.288874 0.250000 0.288050 O\n0.211126 0.750000 0.788050 O\n0.711126 0.750000 0.711950 O\n",
"nsites": 176,
"nelements": 6,
"elements": [
"Na",
"Cu",
"P",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-Na-O-P",
"density": 2.0111981331257995,
"density_atomic": 0.09732173048511722,
"volume": 1808.4347567875864,
"volume_molar": 6.187868557188188,
"formula_full": "Na8 Cu4 P16 H72 N16 O60",
"formula_reduced": "Na2CuP4H18N4O15",
"formula_anonymous": "AB2C4D4E15F18",
"energy": -1045.16549588,
"energy_per_atom": -5.9384403175,
"energy_above_hull": null,
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"energy_uncorrected": -998.16949588,
"band_gap": 1.1201,
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"is_magnetic": true,
"total_magnetization": 4.0546972,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.890000Z",
"spacegroup": 62
},
{
"id": "mp-1179748",
"created_at": "2022-09-04T14:42:54.687699Z",
"structure_string": "Rb2 Hg2 C4 N4 Cl2 O2\n1.0\n2.467003 -8.987314 0.000000\n2.467003 8.987314 0.000000\n0.000000 0.000000 11.009489\nRb Hg C N Cl O\n2 2 4 4 2 2\ndirect\n0.276365 0.723635 0.250000 Rb\n0.723635 0.276365 0.750000 Rb\n0.000000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.887303 0.112697 0.525922 C\n0.112697 0.887303 0.474078 C\n0.887303 0.112697 0.974078 C\n0.112697 0.887303 0.025922 C\n0.822541 0.177459 0.535079 N\n0.177459 0.822541 0.464922 N\n0.822541 0.177459 0.964922 N\n0.177459 0.822541 0.035079 N\n0.946953 0.053047 0.250000 Cl\n0.053047 0.946953 0.750000 Cl\n0.674414 0.325586 0.250000 O\n0.325586 0.674414 0.750000 O\n",
"nsites": 16,
"nelements": 6,
"elements": [
"Rb",
"Hg",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Hg-N-O-Rb",
"density": 2.6499640175246237,
"density_atomic": 0.0327735308177146,
"volume": 488.19884830204967,
"volume_molar": 18.375013645905188,
"formula_full": "Rb2 Hg2 C4 N4 Cl2 O2",
"formula_reduced": "RbHgC2N2ClO",
"formula_anonymous": "ABCDE2F2",
"energy": -85.92617597,
"energy_per_atom": -5.370385998125,
"energy_above_hull": null,
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"energy_uncorrected": -81.88017597,
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"updated_at": "2021-11-28T01:35:57.700000Z",
"spacegroup": 63
},
{
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"created_at": "2022-09-04T14:42:55.809204Z",
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{
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