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{
"count": 146323,
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"results": [
{
"id": "mp-693132",
"created_at": "2022-09-04T14:45:13.516685Z",
"structure_string": "Zn4 Ga4 P8 H16 N4 O32\n1.0\n10.122744 0.000000 0.000000\n0.000000 8.815659 0.000000\n0.000000 0.076772 9.229722\nZn Ga P H N O\n4 4 8 16 4 32\ndirect\n0.085097 0.918765 0.525791 Zn\n0.693923 0.572757 0.181475 Zn\n0.193923 0.427243 0.818525 Zn\n0.585097 0.081235 0.474209 Zn\n0.348868 0.865476 0.067174 Ga\n0.835994 0.583174 0.665787 Ga\n0.335994 0.416826 0.334213 Ga\n0.848868 0.134524 0.932826 Ga\n0.811838 0.932334 0.643764 P\n0.642416 0.936823 0.166473 P\n0.112096 0.567544 0.510713 P\n0.422779 0.530278 0.021773 P\n0.612096 0.432456 0.489287 P\n0.922779 0.469722 0.978227 P\n0.311838 0.067666 0.356236 P\n0.142416 0.063177 0.833527 P\n0.376469 0.846908 0.609823 H\n0.094266 0.874138 0.069484 H\n0.532264 0.798277 0.642880 H\n0.828191 0.862592 0.050820 H\n0.410961 0.734850 0.756249 H\n0.149226 0.767547 0.207034 H\n0.424004 0.663854 0.587856 H\n0.134072 0.692648 0.043373 H\n0.924004 0.336146 0.412144 H\n0.634072 0.307352 0.956627 H\n0.910961 0.265150 0.243751 H\n0.649226 0.232453 0.792966 H\n0.032264 0.201723 0.357120 H\n0.328191 0.137408 0.949180 H\n0.876469 0.153092 0.390177 H\n0.594266 0.125862 0.930516 H\n0.434921 0.760246 0.649508 N\n0.160189 0.790170 0.098003 N\n0.934921 0.239754 0.350492 N\n0.660189 0.209830 0.901997 N\n0.893251 0.949383 0.503584 O\n0.534745 0.948203 0.047884 O\n0.662608 0.933210 0.610650 O\n0.785978 0.961271 0.068926 O\n0.147020 0.930532 0.730408 O\n0.350809 0.933915 0.257393 O\n0.847568 0.781468 0.726349 O\n0.656148 0.782220 0.236610 O\n0.125459 0.723559 0.437058 O\n0.397594 0.694046 0.955072 O\n0.667229 0.555543 0.594600 O\n0.185136 0.565101 0.655764 O\n0.860207 0.590486 0.075241 O\n0.356235 0.541361 0.174659 O\n0.961822 0.522162 0.530055 O\n0.570616 0.496383 0.034942 O\n0.461822 0.477838 0.469945 O\n0.070616 0.503617 0.965058 O\n0.685136 0.434899 0.344236 O\n0.167229 0.444457 0.405400 O\n0.856235 0.458639 0.825341 O\n0.360207 0.409514 0.924759 O\n0.625459 0.276441 0.562942 O\n0.897594 0.305954 0.044928 O\n0.347568 0.218532 0.273651 O\n0.156148 0.217780 0.763390 O\n0.647020 0.069468 0.269592 O\n0.850809 0.066085 0.742607 O\n0.162608 0.066790 0.389350 O\n0.285978 0.038729 0.931074 O\n0.393251 0.050617 0.496416 O\n0.034745 0.051797 0.952116 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Zn",
"Ga",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ga-H-N-O-P-Zn",
"density": 2.7669724682083685,
"density_atomic": 0.0825595383423142,
"volume": 823.6480165145011,
"volume_molar": 7.294300429625191,
"formula_full": "Zn4 Ga4 P8 H16 N4 O32",
"formula_reduced": "ZnGaP2H4NO8",
"formula_anonymous": "ABCD2E4F8",
"energy": -437.9026353,
"energy_per_atom": -6.439744636764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -414.4746353,
"band_gap": 3.615,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.323000Z",
"spacegroup": 4
},
{
"id": "mp-559235",
"created_at": "2022-09-04T14:45:17.754813Z",
"structure_string": "B2 H22 C8 N2 Cl2 F8\n1.0\n7.781345 0.000000 0.000000\n0.000000 6.075050 0.000000\n0.000000 2.080843 9.167283\nB H C N Cl F\n2 22 8 2 2 8\ndirect\n0.250000 0.937543 0.762542 B\n0.750000 0.062457 0.237458 B\n0.366208 0.250819 0.412222 H\n0.634102 0.810496 0.826537 H\n0.402095 0.695835 0.077272 H\n0.750000 0.626006 0.970767 H\n0.133792 0.250819 0.412222 H\n0.134102 0.189504 0.173463 H\n0.866208 0.749181 0.587778 H\n0.478143 0.490196 0.781587 H\n0.365898 0.189504 0.173463 H\n0.597905 0.304165 0.922728 H\n0.902095 0.304165 0.922728 H\n0.978143 0.509804 0.218413 H\n0.090048 0.746698 0.258316 H\n0.097905 0.695835 0.077272 H\n0.865898 0.810496 0.826537 H\n0.250000 0.373994 0.029233 H\n0.021857 0.490196 0.781587 H\n0.521857 0.509804 0.218413 H\n0.909952 0.253302 0.741684 H\n0.590048 0.253302 0.741684 H\n0.409952 0.746698 0.258316 H\n0.633792 0.749181 0.587778 H\n0.250000 0.354841 0.391147 C\n0.908135 0.382489 0.806223 C\n0.408135 0.617511 0.193777 C\n0.750000 0.707826 0.854778 C\n0.250000 0.292174 0.145222 C\n0.591865 0.382489 0.806223 C\n0.750000 0.645159 0.608853 C\n0.091865 0.617511 0.193777 C\n0.250000 0.474079 0.231353 N\n0.750000 0.525921 0.768647 N\n0.250000 0.546895 0.506929 Cl\n0.750000 0.453105 0.493071 Cl\n0.250000 0.081413 0.861795 F\n0.750000 0.918587 0.138205 F\n0.250000 0.707833 0.843061 F\n0.399351 0.974612 0.673716 F\n0.100649 0.974612 0.673716 F\n0.600649 0.025388 0.326284 F\n0.750000 0.292167 0.156939 F\n0.899351 0.025388 0.326284 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"N",
"Cl",
"F"
],
"chemical_system": "B-C-Cl-F-H-N",
"density": 1.4974287150081451,
"density_atomic": 0.10153306822288088,
"volume": 433.3563514835694,
"volume_molar": 5.931211245168387,
"formula_full": "B2 H22 C8 N2 Cl2 F8",
"formula_reduced": "BH11C4NClF4",
"formula_anonymous": "ABCD4E4F11",
"energy": -239.02096252,
"energy_per_atom": -5.432294602727273,
"energy_above_hull": null,
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"energy_uncorrected": -233.37496252,
"band_gap": 6.2865,
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"is_magnetic": false,
"total_magnetization": 0.0004515,
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"updated_at": "2021-11-28T01:37:03.143000Z",
"spacegroup": 11
},
{
"id": "mp-720948",
"created_at": "2022-09-04T14:45:24.846826Z",
"structure_string": "Na4 Ca8 Lu4 Si8 O28 F8\n1.0\n9.278411 0.000000 0.000000\n-2.982483 8.945684 0.000000\n-0.369461 -1.185068 10.120303\nNa Ca Lu Si O F\n4 8 4 8 28 8\ndirect\n0.270872 0.683020 0.025665 Na\n0.431065 0.013226 0.688839 Na\n0.756130 0.916776 0.554353 Na\n0.824063 0.418315 0.940666 Na\n0.164948 0.316956 0.631627 Ca\n0.281521 0.173204 0.385367 Ca\n0.504687 0.453156 0.849386 Ca\n0.452910 0.102255 0.055175 Ca\n0.484448 0.472715 0.182938 Ca\n0.462164 0.845517 0.323946 Ca\n0.017182 0.802622 0.421046 Ca\n0.897065 0.144050 0.114400 Ca\n0.040047 0.910335 0.824578 Lu\n0.491965 0.611368 0.548863 Lu\n0.633095 0.826205 0.920465 Lu\n0.627699 0.312539 0.497598 Lu\n0.208653 0.701012 0.639790 Si\n0.046892 0.915041 0.114878 Si\n0.141074 0.285623 0.919869 Si\n0.180503 0.511841 0.365375 Si\n0.765939 0.582540 0.690685 Si\n0.814365 0.655879 0.139817 Si\n0.829884 0.128584 0.802295 Si\n0.902577 0.248141 0.387690 Si\n0.000972 0.760910 0.196771 O\n0.118499 0.618453 0.481265 O\n0.032197 0.356296 0.302517 O\n0.058108 0.117626 0.953624 O\n0.276331 0.612084 0.260612 O\n0.286557 0.580590 0.687443 O\n0.285143 0.433932 0.445646 O\n0.468562 0.928127 0.907840 O\n0.105829 0.067176 0.214646 O\n0.272026 0.301256 0.819078 O\n0.164517 0.888779 0.005712 O\n0.423125 0.254962 0.583444 O\n0.504503 0.643719 0.009504 O\n0.488405 0.823052 0.536228 O\n0.494816 0.284082 0.313155 O\n0.636044 0.665177 0.741498 O\n0.601126 0.681579 0.329351 O\n0.756677 0.157415 0.938165 O\n0.763372 0.739645 0.295079 O\n0.832098 0.955276 0.772393 O\n0.654593 0.052464 0.221317 O\n0.715158 0.557633 0.528986 O\n0.738054 0.205434 0.295188 O\n0.712488 0.418297 0.740100 O\n0.874974 0.892385 0.039703 O\n0.941022 0.686347 0.731248 O\n0.893619 0.317692 0.531622 O\n0.988706 0.264960 0.787281 O\n0.063625 0.000347 0.592069 F\n0.086792 0.428680 0.992322 F\n0.271243 0.325077 0.063455 F\n0.708019 0.122373 0.672802 F\n0.263468 0.924862 0.384408 F\n0.561353 0.334238 0.010189 F\n0.811643 0.489754 0.199131 F\n0.916588 0.078405 0.390894 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Lu",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Lu-Na-O-Si",
"density": 3.8293203319189555,
"density_atomic": 0.07142834304956848,
"volume": 840.0026857456619,
"volume_molar": 8.431024020564037,
"formula_full": "Na4 Ca8 Lu4 Si8 O28 F8",
"formula_reduced": "NaCa2LuSi2O7F2",
"formula_anonymous": "ABC2D2E2F7",
"energy": -412.06738229,
"energy_per_atom": -6.867789704833333,
"energy_above_hull": null,
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"total_magnetization": 3.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.835000Z",
"spacegroup": 1
},
{
"id": "mp-849423",
"created_at": "2022-09-04T14:45:18.591974Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.460984 0.000000 0.000000\n-2.658195 6.953998 0.000000\n-0.314774 -1.643651 14.460060\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.261638 0.865308 0.693767 Li\n0.067600 0.466780 0.641690 Li\n0.404095 0.796963 0.974079 Li\n0.601055 0.203476 0.024834 Li\n0.931527 0.532679 0.359394 Li\n0.735184 0.133429 0.306887 Li\n0.335511 0.335410 0.834783 Mn\n0.333172 0.333643 0.333378 Mn\n0.668108 0.667989 0.666369 Mn\n0.662393 0.663872 0.165850 V\n0.999909 0.000073 0.500150 V\n0.000601 0.999090 0.999215 V\n0.013518 0.379997 0.148538 P\n0.311291 0.951779 0.184408 P\n0.349363 0.715660 0.481840 P\n0.651049 0.284967 0.517981 P\n0.683393 0.047549 0.814134 P\n0.988613 0.619174 0.852580 P\n0.052894 0.989748 0.326632 H\n0.284656 0.347029 0.007946 H\n0.388273 0.325418 0.658687 H\n0.615034 0.677060 0.341030 H\n0.715175 0.652559 0.991778 H\n0.946406 0.010313 0.674506 H\n0.090749 0.830371 0.901104 O\n0.039048 0.837759 0.218548 O\n0.141079 0.798436 0.448661 O\n0.204641 0.540732 0.884585 O\n0.296479 0.955815 0.077338 O\n0.020185 0.375369 0.254214 O\n0.355595 0.712741 0.587526 O\n0.248038 0.504903 0.432629 O\n0.050931 0.100489 0.370264 O\n0.287770 0.494471 0.115074 O\n0.285756 0.237866 0.962917 O\n0.577552 0.836194 0.765860 O\n0.522428 0.869485 0.213978 O\n0.388019 0.435372 0.703447 O\n0.624956 0.828583 0.448379 O\n0.375483 0.171368 0.551113 O\n0.615100 0.566486 0.296775 O\n0.464991 0.126592 0.787286 O\n0.416253 0.162450 0.232876 O\n0.719514 0.762073 0.037780 O\n0.720604 0.507378 0.889014 O\n0.948589 0.899979 0.630095 O\n0.752196 0.495603 0.567044 O\n0.644925 0.288374 0.412070 O\n0.977908 0.623256 0.746885 O\n0.704813 0.042371 0.921300 O\n0.803744 0.461654 0.115917 O\n0.858983 0.201935 0.550973 O\n0.949379 0.161043 0.777354 O\n0.913839 0.170887 0.098544 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.118159071755183,
"density_atomic": 0.09833728174121079,
"volume": 549.1304929712115,
"volume_molar": 6.1239650449644945,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.47439363,
"energy_per_atom": -7.360636919074074,
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"updated_at": "2021-11-28T01:37:00.769000Z",
"spacegroup": 1
},
{
"id": "mp-1200189",
"created_at": "2022-09-04T14:45:15.939794Z",
"structure_string": "Cd2 H24 C4 S4 N16 Cl4\n1.0\n8.891880 0.000000 0.000000\n0.000000 6.158545 0.000000\n-7.487082 0.000000 12.374870\nCd H C S N Cl\n2 24 4 4 16 4\ndirect\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.415722 0.402054 0.072664 H\n0.415722 0.097946 0.572664 H\n0.584278 0.597946 0.927336 H\n0.584278 0.902054 0.427336 H\n0.382256 0.197385 0.134592 H\n0.382256 0.302615 0.634592 H\n0.617744 0.802615 0.865408 H\n0.617744 0.697385 0.365408 H\n0.110466 0.387265 0.986498 H\n0.110466 0.112735 0.486498 H\n0.889534 0.612735 0.013502 H\n0.889534 0.887265 0.513502 H\n0.843928 0.017745 0.792905 H\n0.843928 0.482255 0.292905 H\n0.156072 0.982255 0.207095 H\n0.156072 0.517745 0.707095 H\n0.726305 0.291654 0.856566 H\n0.726305 0.208346 0.356566 H\n0.273695 0.708346 0.143434 H\n0.273695 0.791654 0.643434 H\n0.807788 0.417496 0.789331 H\n0.807788 0.082504 0.289331 H\n0.192212 0.582504 0.210669 H\n0.192212 0.917496 0.710669 H\n0.090521 0.097814 0.915092 C\n0.090521 0.402186 0.415092 C\n0.909479 0.902186 0.084908 C\n0.909479 0.597814 0.584908 C\n0.175464 0.858927 0.902874 S\n0.175464 0.641073 0.402874 S\n0.824536 0.141073 0.097126 S\n0.824536 0.358927 0.597126 S\n0.916160 0.130059 0.851992 N\n0.916160 0.369941 0.351992 N\n0.083840 0.869941 0.148008 N\n0.083840 0.630059 0.648008 N\n0.839380 0.326353 0.856589 N\n0.839380 0.173647 0.356589 N\n0.160620 0.673647 0.143411 N\n0.160620 0.826353 0.643411 N\n0.362280 0.247776 0.061160 N\n0.362280 0.252224 0.561160 N\n0.637720 0.752224 0.938840 N\n0.637720 0.747776 0.438840 N\n0.182178 0.258811 0.984872 N\n0.182178 0.241189 0.484872 N\n0.817822 0.741189 0.015128 N\n0.817822 0.758811 0.515128 N\n0.579017 0.704793 0.163914 Cl\n0.579017 0.795207 0.663914 Cl\n0.420983 0.295207 0.836086 Cl\n0.420983 0.204793 0.336086 Cl\n",
"nsites": 54,
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"elements": [
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"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-H-N-S",
"density": 1.9388400773267704,
"density_atomic": 0.07968588536939127,
"volume": 677.6607896075701,
"volume_molar": 7.557349375091727,
"formula_full": "Cd2 H24 C4 S4 N16 Cl4",
"formula_reduced": "CdH12C2S2(N4Cl)2",
"formula_anonymous": "AB2C2D2E8F12",
"energy": -297.28854163999995,
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"updated_at": "2021-11-28T01:36:57.438000Z",
"spacegroup": 14
},
{
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}