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"results": [
{
"id": "mp-1411405",
"created_at": "2022-09-04T14:48:18.731292Z",
"structure_string": "Mg2 Bi3 O8\n1.0\n3.333266 5.728839 0.000000\n-3.333266 5.728839 0.000000\n0.000000 2.297071 5.132311\nMg Bi O\n2 3 8\ndirect\n0.713005 0.713005 0.855720 Mg\n0.286995 0.286995 0.144280 Mg\n0.000000 0.000000 0.000000 Bi\n0.732380 0.267620 0.500000 Bi\n0.267620 0.732380 0.500000 Bi\n0.388487 0.388487 0.406109 O\n0.611513 0.611513 0.593891 O\n0.882099 0.882099 0.473443 O\n0.117901 0.117901 0.526557 O\n0.372383 0.881005 0.088819 O\n0.881005 0.372383 0.088819 O\n0.118995 0.627617 0.911181 O\n0.627617 0.118995 0.911181 O\n",
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"spacegroup": 12
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{
"id": "mp-1101402",
"created_at": "2022-09-04T14:48:18.732180Z",
"structure_string": "Sn16 N16 O8\n1.0\n-3.225481 3.225481 13.726605\n3.225481 -3.225481 13.726605\n3.225481 3.225481 -13.726605\nSn N O\n16 16 8\ndirect\n0.875000 0.125000 0.750000 Sn\n0.375000 0.125000 0.250000 Sn\n0.875000 0.125000 0.250000 Sn\n0.542842 0.293847 0.751005 Sn\n0.081054 0.581054 0.500000 Sn\n0.331054 0.331054 0.000000 Sn\n0.208163 0.457158 0.751005 Sn\n0.706153 0.457158 0.248995 Sn\n0.542842 0.791837 0.248995 Sn\n0.875000 0.625000 0.750000 Sn\n0.207158 0.458163 0.251005 Sn\n0.541837 0.792842 0.748995 Sn\n0.043847 0.792842 0.251005 Sn\n0.418946 0.918946 0.500000 Sn\n0.668946 0.668946 0.000000 Sn\n0.207158 0.956153 0.748995 Sn\n0.623522 0.357570 0.734049 N\n0.462812 0.229661 0.766848 N\n0.642430 0.376478 0.265951 N\n0.110527 0.376478 0.734049 N\n0.304036 0.537188 0.766848 N\n0.770339 0.537188 0.233152 N\n0.462812 0.695964 0.233152 N\n0.126478 0.360527 0.234049 N\n0.623522 0.889473 0.265951 N\n0.287188 0.554036 0.266848 N\n0.979661 0.712812 0.266848 N\n0.445964 0.712812 0.733152 N\n0.639473 0.873522 0.765951 N\n0.107570 0.873522 0.234049 N\n0.287188 0.020339 0.733152 N\n0.126478 0.892430 0.765951 N\n0.951741 0.238267 0.286526 O\n0.988267 0.201741 0.786526 O\n0.415215 0.201741 0.213474 O\n0.951741 0.665215 0.713474 O\n0.798259 0.584785 0.786526 O\n0.334785 0.048259 0.286526 O\n0.761733 0.048259 0.713474 O\n0.798259 0.011733 0.213474 O\n",
"nsites": 40,
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"elements": [
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"density_atomic": 0.07002415673281236,
"volume": 571.2314416384332,
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"formula_full": "Sn16 N16 O8",
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"energy": -261.49578548,
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"updated_at": "2021-11-28T01:38:48.527000Z",
"spacegroup": 141
},
{
"id": "mp-11606",
"created_at": "2022-09-04T14:48:18.742323Z",
"structure_string": "K2 Ho4 Cu2 S8\n1.0\n1.971152 -6.736670 0.000000\n1.971152 6.736670 0.000000\n0.000000 0.000000 13.695234\nK Ho Cu S\n2 4 2 8\ndirect\n0.109678 0.890322 0.250000 K\n0.890322 0.109678 0.750000 K\n0.634187 0.365813 0.936664 Ho\n0.365813 0.634187 0.436664 Ho\n0.634187 0.365813 0.563336 Ho\n0.365813 0.634187 0.063336 Ho\n0.162859 0.837141 0.750000 Cu\n0.837141 0.162859 0.250000 Cu\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.737378 0.262622 0.110364 S\n0.262622 0.737378 0.889636 S\n0.568857 0.431143 0.750000 S\n0.737378 0.262622 0.389636 S\n0.431143 0.568857 0.250000 S\n0.262622 0.737378 0.610364 S\n",
"nsites": 16,
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],
"chemical_system": "Cu-Ho-K-S",
"density": 5.120296432981557,
"density_atomic": 0.04399011944362543,
"volume": 363.7180394680321,
"volume_molar": 13.68975769142328,
"formula_full": "K2 Ho4 Cu2 S8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 63
},
{
"id": "mp-757997",
"created_at": "2022-09-04T14:48:18.715532Z",
"structure_string": "Li4 Sn4 P16 O48\n1.0\n5.036694 -5.892268 0.000000\n5.036694 5.892268 0.000000\n0.000000 0.000000 17.769348\nLi Sn P O\n4 4 16 48\ndirect\n0.192602 0.099236 0.645973 Li\n0.900764 0.807398 0.854027 Li\n0.807398 0.900764 0.145973 Li\n0.099236 0.192602 0.354027 Li\n0.571147 0.978110 0.869935 Sn\n0.021890 0.428853 0.630065 Sn\n0.428853 0.021890 0.369935 Sn\n0.978110 0.571147 0.130065 Sn\n0.036336 0.752938 0.345655 P\n0.247062 0.963664 0.154345 P\n0.303176 0.782638 0.010458 P\n0.217362 0.696824 0.489542 P\n0.361694 0.638306 0.750000 P\n0.274299 0.327919 0.190266 P\n0.672081 0.725701 0.309734 P\n0.350850 0.350850 0.500000 P\n0.649150 0.649150 0.000000 P\n0.327919 0.274299 0.809734 P\n0.725701 0.672081 0.690266 P\n0.638306 0.361694 0.250000 P\n0.782638 0.303176 0.989542 P\n0.696824 0.217362 0.510458 P\n0.752938 0.036336 0.654345 P\n0.963664 0.247062 0.845655 P\n0.056846 0.877580 0.146046 O\n0.122420 0.943154 0.353954 O\n0.051830 0.648987 0.277024 O\n0.351013 0.948170 0.222976 O\n0.123359 0.678045 0.018024 O\n0.321955 0.876641 0.481976 O\n0.098761 0.644232 0.416429 O\n0.355768 0.901239 0.083571 O\n0.102797 0.664165 0.558449 O\n0.335835 0.897203 0.941551 O\n0.388749 0.806803 0.793884 O\n0.193197 0.611251 0.706116 O\n0.219373 0.480003 0.147841 O\n0.519997 0.780627 0.352159 O\n0.443892 0.648085 0.012364 O\n0.351915 0.556108 0.487636 O\n0.757969 0.833504 0.631888 O\n0.166496 0.242031 0.868112 O\n0.514637 0.625444 0.690619 O\n0.374556 0.485363 0.809381 O\n0.708864 0.745910 0.928350 O\n0.254090 0.291136 0.571650 O\n0.719831 0.798003 0.234217 O\n0.201997 0.280169 0.265783 O\n0.280169 0.201997 0.734217 O\n0.798003 0.719831 0.765783 O\n0.291136 0.254090 0.428350 O\n0.745910 0.708864 0.071650 O\n0.625444 0.514637 0.309381 O\n0.485363 0.374556 0.190619 O\n0.242031 0.166496 0.131888 O\n0.833504 0.757969 0.368112 O\n0.648085 0.443892 0.987636 O\n0.556108 0.351915 0.512364 O\n0.780627 0.519997 0.647841 O\n0.480003 0.219373 0.852159 O\n0.806803 0.388749 0.206116 O\n0.611251 0.193197 0.293884 O\n0.664165 0.102797 0.441551 O\n0.897203 0.335835 0.058449 O\n0.644232 0.098761 0.583571 O\n0.901239 0.355768 0.916429 O\n0.876641 0.321955 0.518024 O\n0.678045 0.123359 0.981976 O\n0.648987 0.051830 0.722976 O\n0.948170 0.351013 0.777024 O\n0.943154 0.122420 0.646046 O\n0.877580 0.056846 0.853954 O\n",
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"elements": [
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"volume": 1054.7014588196455,
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"formula_full": "Li4 Sn4 P16 O48",
"formula_reduced": "LiSn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -525.64347337,
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},
{
"id": "mp-756029",
"created_at": "2022-09-04T14:48:18.930585Z",
"structure_string": "Zr8 N8 O4\n1.0\n5.529361 0.000000 0.000000\n2.731980 4.861368 0.000000\n2.686171 1.463523 9.865191\nZr N O\n8 8 4\ndirect\n0.692199 0.688110 0.962031 Zr\n0.830429 0.816593 0.537788 Zr\n0.412007 0.442246 0.712785 Zr\n0.920843 0.952772 0.212721 Zr\n0.086987 0.066255 0.787944 Zr\n0.565603 0.579693 0.286918 Zr\n0.200910 0.168623 0.463673 Zr\n0.319653 0.309085 0.037486 Zr\n0.084051 0.675339 0.873559 N\n0.417759 0.828803 0.621589 N\n0.383869 0.074157 0.874503 N\n0.112043 0.424652 0.628101 N\n0.169850 0.867332 0.376780 N\n0.620947 0.919671 0.124944 N\n0.577490 0.173199 0.369861 N\n0.921225 0.326697 0.121380 N\n0.679522 0.373169 0.875935 O\n0.812459 0.129140 0.625436 O\n0.872934 0.564259 0.378816 O\n0.319218 0.620204 0.127750 O\n",
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{
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"structure_string": "H6 I6 N4\n1.0\n7.733189 0.000000 0.000000\n0.000000 6.325220 0.000000\n0.000000 1.142101 7.310278\nH I N\n6 6 4\ndirect\n0.357819 0.936672 0.710792 H\n0.857819 0.063328 0.289208 H\n0.642181 0.063328 0.289208 H\n0.142181 0.936672 0.710792 H\n0.750000 0.885343 0.189113 H\n0.250000 0.114657 0.810887 H\n0.750000 0.851225 0.752992 I\n0.250000 0.148775 0.247008 I\n0.750000 0.303149 0.924353 I\n0.250000 0.696851 0.075647 I\n0.500000 0.500000 0.500000 I\n0.000000 0.500000 0.500000 I\n0.250000 0.462293 0.330278 N\n0.750000 0.537707 0.669722 N\n0.250000 0.960195 0.785493 N\n0.750000 0.039805 0.214507 N\n",
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},
{
"id": "mp-12516",
"created_at": "2022-09-04T14:48:19.053200Z",
"structure_string": "Nd2 Zn2 Sb2 O2\n1.0\n4.193805 0.000000 0.000000\n0.000000 4.193805 0.000000\n0.000000 0.000000 9.654326\nNd Zn Sb O\n2 2 2 2\ndirect\n0.000000 0.500000 0.883893 Nd\n0.500000 0.000000 0.116107 Nd\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.683096 Sb\n0.000000 0.500000 0.316904 Sb\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-1073665",
"created_at": "2022-09-04T14:48:19.068061Z",
"structure_string": "Mg4 Si8\n1.0\n5.202431 0.000000 0.000000\n-0.122234 5.439722 0.000000\n-0.255633 -2.436876 7.359136\nMg Si\n4 8\ndirect\n0.829184 0.307516 0.067069 Mg\n0.804030 0.290770 0.688642 Mg\n0.496739 0.794665 0.776469 Mg\n0.796896 0.924789 0.299308 Mg\n0.025056 0.744921 0.956510 Si\n0.327771 0.358959 0.883687 Si\n0.660489 0.475503 0.413213 Si\n0.288577 0.079557 0.536088 Si\n0.314653 0.704172 0.239008 Si\n0.323365 0.112168 0.104896 Si\n0.979110 0.793923 0.634362 Si\n0.154359 0.413085 0.400478 Si\n",
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{
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"structure_string": "Ba2 Y2 Mg12\n1.0\n5.425461 0.000000 0.000000\n0.000000 7.332493 0.000000\n0.000000 0.000000 11.592056\nBa Y Mg\n2 2 12\ndirect\n0.500000 0.500000 0.841115 Ba\n0.500000 0.000000 0.341115 Ba\n0.500000 0.500000 0.342562 Y\n0.500000 0.000000 0.842562 Y\n0.500000 0.249677 0.085084 Mg\n0.500000 0.750323 0.085084 Mg\n0.000000 0.230677 0.920126 Mg\n0.000000 0.769323 0.920126 Mg\n0.000000 0.500000 0.159323 Mg\n0.000000 0.500000 0.646584 Mg\n0.500000 0.749677 0.585084 Mg\n0.500000 0.250323 0.585084 Mg\n0.000000 0.730677 0.420126 Mg\n0.000000 0.269323 0.420126 Mg\n0.000000 0.000000 0.659323 Mg\n0.000000 0.000000 0.146584 Mg\n",
"nsites": 16,
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{
"id": "mp-1219693",
"created_at": "2022-09-04T14:48:18.760610Z",
"structure_string": "Sb4 H6 C6 S2 Cl12 O10 F6\n1.0\n7.094945 0.000000 0.000000\n-2.639896 9.624386 0.000000\n-0.011129 -0.099928 14.432436\nSb H C S Cl O F\n4 6 6 2 12 10 6\ndirect\n0.657596 0.272851 0.863116 Sb\n0.341353 0.726922 0.363251 Sb\n0.342404 0.727149 0.136884 Sb\n0.658647 0.273078 0.636749 Sb\n0.301771 0.571005 0.751442 H\n0.698229 0.428995 0.248558 H\n0.072218 0.585026 0.693467 H\n0.927782 0.414974 0.306533 H\n0.858096 0.664750 0.195785 H\n0.141904 0.335250 0.804215 H\n0.915304 0.921250 0.749909 C\n0.084696 0.078750 0.250091 C\n0.148272 0.524851 0.734923 C\n0.851728 0.475149 0.265077 C\n0.064310 0.397299 0.765084 C\n0.935690 0.602701 0.234916 C\n0.678468 0.973442 0.749632 S\n0.321532 0.026558 0.250368 S\n0.643095 0.502750 0.884716 Cl\n0.356265 0.497556 0.384535 Cl\n0.356905 0.497250 0.115284 Cl\n0.643735 0.502444 0.615465 Cl\n0.396162 0.167586 0.958718 Cl\n0.602470 0.833237 0.459517 Cl\n0.603838 0.832414 0.041282 Cl\n0.397530 0.166763 0.540483 Cl\n0.907258 0.283259 0.971273 Cl\n0.089079 0.717028 0.469312 Cl\n0.092742 0.716741 0.028727 Cl\n0.910921 0.282972 0.530688 Cl\n0.495611 0.236572 0.749381 O\n0.504389 0.763428 0.250619 O\n0.867100 0.329477 0.752152 O\n0.132900 0.670523 0.247848 O\n0.695645 0.059774 0.835875 O\n0.303890 0.941109 0.336145 O\n0.304355 0.940226 0.164125 O\n0.696110 0.058891 0.663855 O\n0.524134 0.847305 0.749571 O\n0.475866 0.152695 0.250429 O\n0.921696 0.845110 0.825962 F\n0.077569 0.155893 0.326433 F\n0.078304 0.154890 0.174038 F\n0.922431 0.844107 0.673567 F\n0.068558 0.034404 0.750162 F\n0.931442 0.965596 0.249838 F\n",
"nsites": 46,
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"elements": [
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],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.238798796320685,
"density_atomic": 0.04667626808181796,
"volume": 985.5115220301558,
"volume_molar": 12.901932839711822,
"formula_full": "Sb4 H6 C6 S2 Cl12 O10 F6",
"formula_reduced": "Sb2H3C3SCl6O5F3",
"formula_anonymous": "AB2C3D3E3F5G6",
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"formation_energy": null,
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"energy_uncorrected": -222.27860763,
"band_gap": 1.6573,
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"is_magnetic": false,
"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:55.629000Z",
"spacegroup": 2
},
{
"id": "mp-568380",
"created_at": "2022-09-04T14:48:18.793756Z",
"structure_string": "Tl20 Se12\n1.0\n8.489543 0.000000 0.000000\n0.000000 8.489543 0.000000\n0.000000 0.000000 13.591829\nTl Se\n20 12\ndirect\n0.668746 0.625404 0.100245 Tl\n0.378587 0.324389 0.401282 Tl\n0.625404 0.331254 0.899755 Tl\n0.675611 0.378587 0.598718 Tl\n0.175611 0.878587 0.401282 Tl\n0.374596 0.668746 0.899755 Tl\n0.121413 0.175611 0.598718 Tl\n0.824389 0.121413 0.401282 Tl\n0.878587 0.824389 0.598718 Tl\n0.125404 0.831254 0.100245 Tl\n0.500000 0.000000 0.208377 Tl\n0.500000 0.000000 0.708974 Tl\n0.621413 0.675611 0.401282 Tl\n0.831254 0.874596 0.899755 Tl\n0.000000 0.500000 0.791623 Tl\n0.324389 0.621413 0.598718 Tl\n0.168746 0.125404 0.899755 Tl\n0.331254 0.374596 0.100245 Tl\n0.874596 0.168746 0.100245 Tl\n0.000000 0.500000 0.291026 Tl\n0.319335 0.349408 0.753500 Se\n0.000000 0.500000 0.515669 Se\n0.000000 0.500000 0.001464 Se\n0.680665 0.650592 0.753500 Se\n0.650592 0.319335 0.246500 Se\n0.819335 0.849408 0.246500 Se\n0.500000 0.000000 0.484331 Se\n0.500000 0.000000 0.998536 Se\n0.349408 0.680665 0.246500 Se\n0.849408 0.180665 0.753500 Se\n0.150592 0.819335 0.753500 Se\n0.180665 0.150592 0.246500 Se\n",
"nsites": 32,
"nelements": 2,
"elements": [
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],
"chemical_system": "Se-Tl",
"density": 8.535286210305628,
"density_atomic": 0.03266656366020112,
"volume": 979.594925651356,
"volume_molar": 18.435182906419378,
"formula_full": "Tl20 Se12",
"formula_reduced": "Tl5Se3",
"formula_anonymous": "A3B5",
"energy": -105.56938647,
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"band_gap": 0.0,
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"total_magnetization": 0.0037305,
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"updated_at": "2021-11-28T01:39:01.016000Z",
"spacegroup": 85
},
{
"id": "mp-625316",
"created_at": "2022-09-04T14:48:18.807109Z",
"structure_string": "Al2 H6 O6\n1.0\n4.993800 0.000000 0.000000\n-2.207916 4.508465 0.000000\n-1.434332 -1.346591 4.842656\nAl H O\n2 6 6\ndirect\n0.669417 0.321265 0.994623 Al\n0.330583 0.678735 0.005377 Al\n0.211194 0.855462 0.588331 H\n0.788806 0.144538 0.411669 H\n0.611678 0.669259 0.667502 H\n0.388322 0.330741 0.332498 H\n0.993138 0.144284 0.803345 H\n0.006862 0.855716 0.196655 H\n0.273596 0.940900 0.788519 O\n0.726404 0.059100 0.211481 O\n0.525003 0.552393 0.788486 O\n0.474997 0.447607 0.211514 O\n0.919829 0.296554 0.786280 O\n0.080171 0.703446 0.213720 O\n",
"nsites": 14,
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"elements": [
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"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.37601972562541,
"density_atomic": 0.12840577851326787,
"volume": 109.02936115568515,
"volume_molar": 4.689929713231516,
"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -85.84680217,
"energy_per_atom": -6.131914440714286,
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"total_magnetization": 6.2e-05,
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"updated_at": "2021-11-28T01:38:41.315000Z",
"spacegroup": 2
}
]
}