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{
"count": 146323,
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"results": [
{
"id": "mp-1328951",
"created_at": "2022-09-04T14:47:20.487062Z",
"structure_string": "Ta8 Mn4 Zn4 O32\n1.0\n5.088655 0.086953 0.257505\n-0.009060 5.495053 -1.687771\n1.084010 5.764546 18.772365\nTa Mn Zn O\n8 4 4 32\ndirect\n0.716569 0.173980 0.117692 Ta\n0.716636 0.673889 0.617694 Ta\n0.787923 0.674518 0.382609 Ta\n0.787876 0.174552 0.882605 Ta\n0.278718 0.324516 0.381560 Ta\n0.278677 0.824521 0.881564 Ta\n0.225734 0.824056 0.118717 Ta\n0.225772 0.324040 0.618724 Ta\n0.752372 0.144937 0.500146 Mn\n0.252288 0.854879 0.500148 Mn\n0.752289 0.644902 0.000146 Mn\n0.252221 0.354879 0.000147 Mn\n0.857011 0.158562 0.272675 Zn\n0.856981 0.658598 0.772685 Zn\n0.647332 0.658366 0.227734 Zn\n0.647330 0.158306 0.727738 Zn\n0.068714 0.132273 0.059191 O\n0.068685 0.632212 0.559200 O\n0.436039 0.632421 0.440958 O\n0.435860 0.132463 0.940932 O\n0.927792 0.370273 0.441698 O\n0.927717 0.870287 0.941716 O\n0.577270 0.870160 0.058771 O\n0.577200 0.370276 0.558712 O\n0.558384 0.390711 0.052828 O\n0.558505 0.890666 0.552872 O\n0.946698 0.890840 0.447368 O\n0.946592 0.390837 0.947381 O\n0.449132 0.107165 0.447605 O\n0.449113 0.607189 0.947584 O\n0.055022 0.606820 0.052651 O\n0.055101 0.106807 0.552619 O\n0.378088 0.094950 0.161572 O\n0.378083 0.594802 0.661571 O\n0.125448 0.594254 0.338414 O\n0.125392 0.094282 0.838405 O\n0.331596 0.626346 0.181973 O\n0.331593 0.126340 0.681965 O\n0.172182 0.126919 0.318436 O\n0.172130 0.626895 0.818422 O\n0.694183 0.858211 0.308991 O\n0.694158 0.358272 0.808985 O\n0.810013 0.357308 0.191467 O\n0.810100 0.857250 0.691455 O\n0.874202 0.897137 0.166421 O\n0.874195 0.396964 0.666449 O\n0.630322 0.397851 0.333944 O\n0.630328 0.897837 0.833933 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ta",
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Ta-Zn",
"density": 7.0770511277695425,
"density_atomic": 0.08380795241726674,
"volume": 572.7380113168197,
"volume_molar": 7.1856435890674195,
"formula_full": "Ta8 Mn4 Zn4 O32",
"formula_reduced": "Ta2MnZnO8",
"formula_anonymous": "ABC2D8",
"energy": -420.97926915,
"energy_per_atom": -8.770401440625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.32326915,
"band_gap": 1.1994000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.911000Z",
"spacegroup": 5
},
{
"id": "mp-755757",
"created_at": "2022-09-04T14:47:20.537274Z",
"structure_string": "Li4 Sn2 B4 O12\n1.0\n-5.133022 0.000000 0.000000\n0.069283 6.723851 0.000000\n-0.023999 -2.599564 -7.795526\nLi Sn B O\n4 2 4 12\ndirect\n0.817886 0.074687 0.898108 Li\n0.630931 0.214913 0.596892 Li\n0.369069 0.785087 0.403108 Li\n0.182114 0.925313 0.101892 Li\n0.878990 0.423681 0.251351 Sn\n0.121010 0.576319 0.748649 Sn\n0.856086 0.813618 0.550356 B\n0.671549 0.656321 0.886456 B\n0.328451 0.343679 0.113544 B\n0.143914 0.186382 0.449644 B\n0.897751 0.267355 0.420747 O\n0.755478 0.462475 0.778394 O\n0.875607 0.797201 0.947216 O\n0.728049 0.698020 0.395814 O\n0.744673 0.982170 0.657995 O\n0.588818 0.295080 0.081889 O\n0.411182 0.704920 0.918111 O\n0.255327 0.017830 0.342005 O\n0.271951 0.301980 0.604186 O\n0.124393 0.202799 0.052784 O\n0.244522 0.537525 0.221606 O\n0.102249 0.732645 0.579253 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Sn",
"B",
"O"
],
"chemical_system": "B-Li-O-Sn",
"density": 3.088501519757253,
"density_atomic": 0.08176850356926657,
"volume": 269.0522516577997,
"volume_molar": 7.364866051264605,
"formula_full": "Li4 Sn2 B4 O12",
"formula_reduced": "Li2Sn(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -156.11724854,
"energy_per_atom": -7.09623857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.87324854,
"band_gap": 2.1593,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.576000Z",
"spacegroup": 2
},
{
"id": "mp-1212242",
"created_at": "2022-09-04T14:47:16.062988Z",
"structure_string": "Ho2 Be2 N2 F12\n1.0\n6.006974 0.000000 0.000000\n0.000000 6.547141 0.000000\n0.000000 2.547068 6.895220\nHo Be N F\n2 2 2 12\ndirect\n0.250000 0.347760 0.234745 Ho\n0.750000 0.652240 0.765255 Ho\n0.250000 0.771856 0.460248 Be\n0.750000 0.228144 0.539752 Be\n0.250000 0.255919 0.856429 N\n0.750000 0.744081 0.143571 N\n0.458287 0.750467 0.593902 F\n0.541713 0.249533 0.406098 F\n0.958287 0.249533 0.406098 F\n0.041713 0.750467 0.593902 F\n0.250000 0.593529 0.366774 F\n0.750000 0.406471 0.633226 F\n0.557363 0.648628 0.054558 F\n0.442637 0.351372 0.945442 F\n0.057363 0.351372 0.945442 F\n0.942637 0.648628 0.054558 F\n0.250000 0.999822 0.297204 F\n0.750000 0.000178 0.702796 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ho",
"Be",
"N",
"F"
],
"chemical_system": "Be-F-Ho-N",
"density": 3.6978017645889594,
"density_atomic": 0.06637689476893341,
"volume": 271.17869949566546,
"volume_molar": 9.072646108203546,
"formula_full": "Ho2 Be2 N2 F12",
"formula_reduced": "HoBeNF6",
"formula_anonymous": "ABCD6",
"energy": -105.63954732,
"energy_per_atom": -5.86886374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -100.09554732,
"band_gap": 1.9256,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.616000Z",
"spacegroup": 11
},
{
"id": "mp-1197409",
"created_at": "2022-09-04T14:47:20.548105Z",
"structure_string": "Ga8 Si24 H276 C110 S8\n1.0\n11.040693 6.374340 11.480218\n-11.040690 6.374348 11.480210\n0.000008 -12.748690 11.480215\nGa Si H C S\n8 24 276 110 8\ndirect\n0.291927 0.128062 0.267725 Ga\n0.128076 0.267724 0.291912 Ga\n0.267737 0.291913 0.128063 Ga\n0.708073 0.871938 0.732275 Ga\n0.871924 0.732276 0.708088 Ga\n0.732263 0.708087 0.871937 Ga\n0.309200 0.309184 0.309186 Ga\n0.690800 0.690816 0.690814 Ga\n0.450242 0.987158 0.271788 Si\n0.987161 0.271787 0.450240 Si\n0.271788 0.450241 0.987159 Si\n0.549758 0.012842 0.728212 Si\n0.012839 0.728213 0.549760 Si\n0.728212 0.549759 0.012841 Si\n0.294928 0.958118 0.392711 Si\n0.958120 0.392710 0.294927 Si\n0.392712 0.294928 0.958117 Si\n0.705072 0.041882 0.607289 Si\n0.041880 0.607290 0.705073 Si\n0.607288 0.705072 0.041883 Si\n0.299787 0.953873 0.209587 Si\n0.953875 0.209586 0.299786 Si\n0.209588 0.299786 0.953874 Si\n0.700213 0.046127 0.790413 Si\n0.046125 0.790414 0.700214 Si\n0.790412 0.700214 0.046126 Si\n0.419264 0.451022 0.295839 Si\n0.451027 0.295839 0.419261 Si\n0.295844 0.419258 0.451020 Si\n0.580736 0.548978 0.704161 Si\n0.548973 0.704161 0.580739 Si\n0.704156 0.580742 0.548980 Si\n0.479202 0.965269 0.126908 H\n0.965269 0.126908 0.479202 H\n0.126908 0.479202 0.965269 H\n0.520798 0.034731 0.873092 H\n0.034731 0.873092 0.520798 H\n0.873092 0.520798 0.034731 H\n0.484393 0.065786 0.137026 H\n0.065786 0.137025 0.484393 H\n0.137026 0.484393 0.065786 H\n0.515607 0.934214 0.862974 H\n0.934214 0.862975 0.515607 H\n0.862974 0.515607 0.934214 H\n0.562619 0.987895 0.162104 H\n0.987895 0.162104 0.562619 H\n0.162104 0.562619 0.987895 H\n0.437381 0.012105 0.837896 H\n0.012105 0.837896 0.437381 H\n0.837896 0.437381 0.012105 H\n0.476134 0.048278 0.386772 H\n0.048278 0.386771 0.476133 H\n0.386771 0.476134 0.048277 H\n0.523866 0.951722 0.613228 H\n0.951722 0.613229 0.523867 H\n0.613229 0.523866 0.951723 H\n0.560744 0.035339 0.312116 H\n0.035339 0.312116 0.560744 H\n0.312116 0.560744 0.035339 H\n0.439256 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0.530878 H\n0.953315 0.530878 0.317051 H\n0.530878 0.317051 0.953316 H\n0.682949 0.046684 0.469122 H\n0.046685 0.469122 0.682949 H\n0.469122 0.682949 0.046684 H\n0.411052 0.949451 0.468559 H\n0.949450 0.468559 0.411051 H\n0.468559 0.411052 0.949451 H\n0.588948 0.050549 0.531441 H\n0.050550 0.531441 0.588949 H\n0.531441 0.588948 0.050549 H\n0.174882 0.059600 0.422933 H\n0.059601 0.422933 0.174882 H\n0.422933 0.174882 0.059599 H\n0.825118 0.940400 0.577067 H\n0.940399 0.577067 0.825118 H\n0.577067 0.825118 0.940401 H\n0.146973 0.977023 0.389090 H\n0.977024 0.389090 0.146972 H\n0.389090 0.146973 0.977023 H\n0.853027 0.022977 0.610910 H\n0.022976 0.610910 0.853028 H\n0.610910 0.853027 0.022977 H\n0.171103 0.967169 0.487415 H\n0.967170 0.487415 0.171102 H\n0.487415 0.171102 0.967169 H\n0.828897 0.032831 0.512585 H\n0.032830 0.512585 0.828898 H\n0.512585 0.828898 0.032831 H\n0.269909 0.824908 0.364619 H\n0.824909 0.364618 0.269909 H\n0.364619 0.269909 0.824908 H\n0.730091 0.175092 0.635381 H\n0.175091 0.635382 0.730091 H\n0.635381 0.730091 0.175092 H\n0.363228 0.813780 0.399798 H\n0.813781 0.399797 0.363228 H\n0.399798 0.363228 0.813780 H\n0.636772 0.186220 0.600202 H\n0.186219 0.600203 0.636772 H\n0.600202 0.636772 0.186220 H\n0.272574 0.826193 0.466830 H\n0.826195 0.466829 0.272574 H\n0.466830 0.272574 0.826193 H\n0.727426 0.173807 0.533170 H\n0.173805 0.533171 0.727426 H\n0.533170 0.727426 0.173807 H\n0.373783 0.019588 0.082661 H\n0.019590 0.082662 0.373782 H\n0.082662 0.373782 0.019590 H\n0.626217 0.980412 0.917339 H\n0.980410 0.917338 0.626218 H\n0.917338 0.626218 0.980410 H\n0.293000 0.975227 0.066256 H\n0.975229 0.066255 0.292998 H\n0.066257 0.292999 0.975228 H\n0.707000 0.024773 0.933744 H\n0.024771 0.933745 0.707002 H\n0.933743 0.707001 0.024772 H\n0.273700 0.068943 0.101967 H\n0.068945 0.101967 0.273699 H\n0.101968 0.273700 0.068945 H\n0.726300 0.931057 0.898033 H\n0.931055 0.898033 0.726301 H\n0.898032 0.726300 0.931055 H\n0.151838 0.997208 0.240657 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},
{
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"created_at": "2022-09-04T14:47:20.872225Z",
"structure_string": "Sr1 Ca1 Nb1 In1 O6\n1.0\n-0.000000 -4.121182 -4.121182\n4.121182 -0.000000 -4.121182\n4.121182 -4.121182 -0.000000\nSr Ca Nb In O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Nb\n-0.000000 0.000000 0.000000 In\n0.741972 0.258028 0.258028 O\n0.258028 0.741972 0.741972 O\n0.741972 0.258028 0.741972 O\n0.258028 0.741972 0.258028 O\n0.741972 0.741972 0.258028 O\n0.258028 0.258028 0.741972 O\n",
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"formula_full": "Sr1 Ca1 Nb1 In1 O6",
"formula_reduced": "SrCaNbInO6",
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},
{
"id": "mp-861271",
"created_at": "2022-09-04T14:47:27.936347Z",
"structure_string": "Li4 Mn4 Nb4 O16\n1.0\n6.209078 -0.000001 -0.000003\n-0.000001 6.209092 0.000010\n-0.000004 0.000014 8.773257\nLi Mn Nb O\n4 4 4 16\ndirect\n0.000000 0.226904 0.000000 Li\n0.000000 0.773091 0.500000 Li\n0.226908 0.000000 0.250000 Li\n0.773092 0.999999 0.749999 Li\n0.499992 0.238258 0.000012 Mn\n0.499996 0.761752 0.499987 Mn\n0.238260 0.500012 0.249986 Mn\n0.761744 0.500004 0.750026 Mn\n0.251447 0.251455 0.625009 Nb\n0.251447 0.748548 0.874986 Nb\n0.748558 0.251453 0.374992 Nb\n0.748557 0.748549 0.125010 Nb\n0.995686 0.250388 0.251550 O\n0.995684 0.749611 0.248448 O\n0.250376 0.995674 0.998449 O\n0.250376 0.004323 0.501550 O\n0.749624 0.995673 0.001550 O\n0.749624 0.004323 0.498448 O\n0.004316 0.250387 0.748449 O\n0.004317 0.749610 0.751551 O\n0.252640 0.498409 0.000150 O\n0.252640 0.501587 0.499848 O\n0.498405 0.252644 0.249846 O\n0.498407 0.747355 0.250152 O\n0.501594 0.252643 0.750155 O\n0.501592 0.747354 0.749845 O\n0.747360 0.501585 0.500151 O\n0.747359 0.498409 0.999851 O\n",
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"formula_full": "Li4 Mn4 Nb4 O16",
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"spacegroup": 95
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{
"id": "mp-1391176",
"created_at": "2022-09-04T14:47:20.851600Z",
"structure_string": "Si3 O12\n1.0\n4.995797 0.000000 0.000000\n-2.491299 4.430334 0.000000\n-0.472072 -2.428938 10.456093\nSi O\n3 12\ndirect\n0.075140 0.655965 0.343370 Si\n0.273202 0.615036 0.993907 Si\n0.584849 0.605358 0.453225 Si\n0.444702 0.719670 0.586913 O\n0.191646 0.821759 0.170417 O\n0.709464 0.367071 0.387043 O\n0.211227 0.286828 0.982189 O\n0.367871 0.624772 0.359176 O\n0.713223 0.324246 0.714803 O\n0.601939 0.212866 0.828240 O\n0.403293 0.820340 0.848605 O\n0.959907 0.609172 0.103334 O\n0.369293 0.400494 0.606224 O\n0.976981 0.891165 0.407363 O\n0.483932 0.835260 0.098523 O\n",
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"formula_full": "Si3 O12",
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{
"id": "mp-1234729",
"created_at": "2022-09-04T14:47:20.928474Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.675817 2.983021 4.480347\n5.499057 -2.577809 5.529528\n4.181162 2.079988 -5.942737\nMg Al H O\n1 4 12 12\ndirect\n0.698587 0.785357 0.668734 Mg\n0.423152 0.905086 0.261867 Al\n0.498756 0.149713 0.665906 Al\n0.995558 0.599442 0.620613 Al\n0.049914 0.310581 0.363975 Al\n0.921573 0.937590 0.511674 H\n0.900110 0.951468 0.165319 H\n0.639514 0.504915 0.919572 H\n0.446474 0.516487 0.127354 H\n0.177854 0.671053 0.457612 H\n0.881358 0.288828 0.568138 H\n0.338372 0.191642 0.248449 H\n0.709006 0.784119 0.913857 H\n0.447626 0.945281 0.950384 H\n0.451059 0.207680 0.965977 H\n0.136791 0.364295 0.106131 H\n0.885927 0.581385 0.881567 H\n0.826383 0.938947 0.559091 O\n0.063415 0.085383 0.370157 O\n0.516560 0.407043 0.717057 O\n0.571635 0.538924 0.329753 O\n0.033603 0.557818 0.400596 O\n0.045132 0.386980 0.628101 O\n0.487799 0.151233 0.386284 O\n0.416183 0.900209 0.496678 O\n0.342293 0.848475 0.946888 O\n0.576772 0.163564 0.976395 O\n0.978054 0.271090 0.053741 O\n0.024224 0.666451 0.903881 O\n",
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],
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"formula_full": "Mg1 Al4 H12 O12",
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}
]
}