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{
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"results": [
{
"id": "mp-1175129",
"created_at": "2022-09-04T14:40:43.018168Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.471001 7.742779 0.000000\n-1.471001 7.742779 0.000000\n0.000000 3.741236 9.539212\nLi Mn Co O\n7 2 3 12\ndirect\n0.171177 0.171177 0.580223 Li\n0.835144 0.835144 0.902760 Li\n0.498928 0.498928 0.258872 Li\n0.170178 0.170178 0.090766 Li\n0.834395 0.834395 0.431124 Li\n0.496558 0.496558 0.734713 Li\n0.334601 0.334601 0.659922 Li\n0.999401 0.999401 0.001226 Mn\n0.672805 0.672805 0.825396 Mn\n0.657996 0.657996 0.341593 Co\n0.987669 0.987669 0.510610 Co\n0.325352 0.325352 0.178770 Co\n0.237669 0.237669 0.873556 O\n0.918174 0.918174 0.189225 O\n0.587958 0.587958 0.530649 O\n0.253171 0.253171 0.365660 O\n0.923509 0.923509 0.700138 O\n0.575350 0.575350 0.030576 O\n0.086042 0.086042 0.295475 O\n0.742203 0.742203 0.642206 O\n0.427589 0.427589 0.964028 O\n0.090210 0.090210 0.806356 O\n0.753487 0.753487 0.128356 O\n0.420435 0.420435 0.457802 O\n",
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"volume": 217.29629817015606,
"volume_molar": 5.452453725865043,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.63459481,
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"spacegroup": 8
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{
"id": "mp-280",
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"structure_string": "Pu1 C1\n1.0\n0.000000 2.494902 2.494902\n2.494902 0.000000 2.494902\n2.494902 2.494902 0.000000\nPu C\n1 1\ndirect\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 C\n",
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"energy": -23.33309838,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.510000Z",
"spacegroup": 225
},
{
"id": "mp-1196841",
"created_at": "2022-09-04T14:40:58.215988Z",
"structure_string": "Na2 Al2 S4 O38\n1.0\n-1.207049 0.000000 -8.329400\n0.000000 -8.846517 0.000000\n-10.688985 4.423259 -0.978101\nNa Al S O\n2 2 4 38\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.970989 0.107860 0.750591 S\n0.529011 0.357269 0.249409 S\n0.029011 0.892140 0.249409 S\n0.470989 0.642731 0.750591 S\n0.894879 0.255537 0.744389 O\n0.605121 0.511148 0.255611 O\n0.105121 0.744463 0.255611 O\n0.394879 0.488852 0.744389 O\n0.890516 0.079794 0.866615 O\n0.609484 0.213179 0.133385 O\n0.109484 0.920206 0.133385 O\n0.390516 0.786821 0.866615 O\n0.946745 0.976461 0.630841 O\n0.553255 0.345621 0.369159 O\n0.053255 0.023539 0.369159 O\n0.446745 0.654379 0.630841 O\n0.147942 0.118132 0.752308 O\n0.352058 0.365824 0.247692 O\n0.852058 0.881868 0.247692 O\n0.647942 0.634176 0.752308 O\n0.301790 0.116431 0.555639 O\n0.198210 0.560792 0.444361 O\n0.698210 0.883569 0.444361 O\n0.801790 0.439208 0.555639 O\n0.492511 0.007517 0.713341 O\n0.007489 0.294176 0.286659 O\n0.507489 0.992483 0.286659 O\n0.992511 0.705824 0.713341 O\n0.595658 0.186402 0.556802 O\n0.904342 0.629601 0.443198 O\n0.404342 0.813598 0.443198 O\n0.095658 0.370399 0.556802 O\n0.250000 0.325685 0.000000 O\n0.750000 0.674315 0.000000 O\n0.568796 0.080429 0.795115 O\n0.931204 0.285314 0.204885 O\n0.431204 0.919571 0.204885 O\n0.068796 0.714686 0.795115 O\n0.381485 0.376118 0.952628 O\n0.118515 0.423489 0.047372 O\n0.618515 0.623882 0.047372 O\n0.881485 0.576511 0.952628 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Na",
"Al",
"S",
"O"
],
"chemical_system": "Al-Na-O-S",
"density": 1.7865852382582674,
"density_atomic": 0.05918788147374238,
"volume": 777.1861207839827,
"volume_molar": 10.174617861042401,
"formula_full": "Na2 Al2 S4 O38",
"formula_reduced": "NaAlS2O19",
"formula_anonymous": "ABC2D19",
"energy": -229.90234337,
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"updated_at": "2021-11-28T01:35:07.851000Z",
"spacegroup": 15
},
{
"id": "mp-1183869",
"created_at": "2022-09-04T14:40:58.225442Z",
"structure_string": "Dy1 Np3\n1.0\n-2.267413 2.267413 4.596692\n2.267413 -2.267413 4.596692\n2.267413 2.267413 -4.596692\nDy Np\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.750000 0.250000 0.500000 Np\n0.250000 0.750000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n",
"nsites": 4,
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"elements": [
"Dy",
"Np"
],
"chemical_system": "Dy-Np",
"density": 15.34423870034504,
"density_atomic": 0.04231490112899852,
"volume": 94.52934765948888,
"volume_molar": 14.231725938910465,
"formula_full": "Dy1 Np3",
"formula_reduced": "DyNp3",
"formula_anonymous": "AB3",
"energy": -40.6764693,
"energy_per_atom": -10.169117325,
"energy_above_hull": null,
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"energy_uncorrected": -40.6764693,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.3426775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.784000Z",
"spacegroup": 139
},
{
"id": "mp-1216483",
"created_at": "2022-09-04T14:40:52.592880Z",
"structure_string": "Zn1 Cu15 H24 Cl8 O24\n1.0\n18.588791 -3.482142 0.000000\n18.588791 3.482142 0.000000\n17.936500 0.000000 5.995870\nZn Cu H Cl O\n1 15 24 8 24\ndirect\n0.500000 0.500000 0.500000 Zn\n0.124678 0.625390 0.124678 Cu\n0.375328 0.874126 0.375328 Cu\n0.875322 0.374610 0.875322 Cu\n0.624672 0.125874 0.624672 Cu\n0.375328 0.375328 0.874126 Cu\n0.624672 0.624672 0.125874 Cu\n0.124678 0.124678 0.625390 Cu\n0.875322 0.875322 0.374610 Cu\n0.625390 0.124678 0.124678 Cu\n0.874126 0.375328 0.375328 Cu\n0.374610 0.875322 0.875322 Cu\n0.125874 0.624672 0.624672 Cu\n0.250081 0.250081 0.250081 Cu\n0.000000 0.000000 0.000000 Cu\n0.749919 0.749919 0.749919 Cu\n0.468340 0.870450 0.468340 H\n0.720289 0.117323 0.720289 H\n0.218512 0.620488 0.218512 H\n0.967865 0.371875 0.967865 H\n0.468340 0.468340 0.870450 H\n0.720289 0.720289 0.117323 H\n0.218512 0.218512 0.620488 H\n0.967865 0.967865 0.371875 H\n0.870450 0.468340 0.468340 H\n0.117323 0.720289 0.720289 H\n0.620488 0.218512 0.218512 H\n0.371875 0.967865 0.967865 H\n0.032135 0.628125 0.032135 H\n0.279711 0.882677 0.279711 H\n0.781488 0.379512 0.781488 H\n0.531660 0.129550 0.531660 H\n0.032135 0.032135 0.628125 H\n0.279711 0.279711 0.882677 H\n0.781488 0.781488 0.379512 H\n0.531660 0.531660 0.129550 H\n0.628125 0.032135 0.032135 H\n0.882677 0.279711 0.279711 H\n0.379512 0.781488 0.781488 H\n0.129550 0.531660 0.531660 H\n0.329965 0.329965 0.329965 Cl\n0.580053 0.580053 0.580053 Cl\n0.080009 0.080009 0.080009 Cl\n0.829861 0.829861 0.829861 Cl\n0.170139 0.170139 0.170139 Cl\n0.419947 0.419947 0.419947 Cl\n0.919991 0.919991 0.919991 Cl\n0.670035 0.670035 0.670035 Cl\n0.401013 0.028178 0.401013 O\n0.653514 0.274122 0.653514 O\n0.150960 0.778419 0.150960 O\n0.900163 0.529850 0.900163 O\n0.401013 0.401013 0.028178 O\n0.653514 0.653514 0.274122 O\n0.150960 0.150960 0.778419 O\n0.900163 0.900163 0.529850 O\n0.028178 0.401013 0.401013 O\n0.274122 0.653514 0.653514 O\n0.778419 0.150960 0.150960 O\n0.529850 0.900163 0.900163 O\n0.099837 0.470150 0.099837 O\n0.346486 0.725878 0.346486 O\n0.849040 0.221581 0.849040 O\n0.598987 0.971822 0.598987 O\n0.099837 0.099837 0.470150 O\n0.346486 0.346486 0.725878 O\n0.849040 0.849040 0.221581 O\n0.598987 0.598987 0.971822 O\n0.470150 0.099837 0.099837 O\n0.725878 0.346486 0.346486 O\n0.221581 0.849040 0.849040 O\n0.971822 0.598987 0.598987 O\n",
"nsites": 72,
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"elements": [
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"Cu",
"H",
"Cl",
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],
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"density_atomic": 0.09275827652020062,
"volume": 776.2110584743352,
"volume_molar": 6.492294796668109,
"formula_full": "Zn1 Cu15 H24 Cl8 O24",
"formula_reduced": "ZnCu15H24(ClO3)8",
"formula_anonymous": "AB8C15D24E24",
"energy": -356.16677111,
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"updated_at": "2021-11-28T01:35:21.702000Z",
"spacegroup": 166
},
{
"id": "mp-1222867",
"created_at": "2022-09-04T14:40:58.175463Z",
"structure_string": "Li3 Ce1 Ga8\n1.0\n-2.172791 -3.763384 0.000000\n-4.343359 -0.001283 0.000000\n0.000000 0.000000 -13.839683\nLi Ce Ga\n3 1 8\ndirect\n0.999959 0.000000 0.257636 Li\n0.999961 0.000000 0.500000 Li\n0.999959 0.000000 0.742364 Li\n0.999968 0.000000 0.000000 Ce\n0.667535 0.664866 0.143348 Ga\n0.666437 0.667067 0.373763 Ga\n0.666437 0.667067 0.626237 Ga\n0.667535 0.664866 0.856652 Ga\n0.332401 0.335134 0.143348 Ga\n0.333504 0.332933 0.373763 Ga\n0.333504 0.332933 0.626237 Ga\n0.332401 0.335134 0.856652 Ga\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Ce",
"Ga"
],
"chemical_system": "Ce-Ga-Li",
"density": 5.27660165732317,
"density_atomic": 0.05305482850972741,
"volume": 226.18110993987744,
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"formula_full": "Li3 Ce1 Ga8",
"formula_reduced": "Li3CeGa8",
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"energy": -39.96112937,
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"spacegroup": 191
},
{
"id": "mp-1199050",
"created_at": "2022-09-04T14:40:43.033867Z",
"structure_string": "Cu3 H60 N18 O3 F6\n1.0\n3.364634 -5.827717 0.000000\n3.364634 5.827717 0.000000\n0.000000 0.000000 18.621165\nCu H N O F\n3 60 18 3 6\ndirect\n0.465381 0.000000 0.666667 Cu\n0.000000 0.465381 0.333333 Cu\n0.534619 0.534619 0.000000 Cu\n0.440549 0.642733 0.602701 H\n0.357267 0.797816 0.269367 H\n0.202184 0.559451 0.936034 H\n0.642733 0.440549 0.397299 H\n0.797816 0.357267 0.730633 H\n0.559451 0.202184 0.063966 H\n0.649284 0.734555 0.664218 H\n0.265445 0.914729 0.330885 H\n0.085271 0.350716 0.997552 H\n0.734555 0.649284 0.335782 H\n0.914729 0.265445 0.669115 H\n0.350716 0.085271 0.002448 H\n0.698523 0.866163 0.584671 H\n0.133837 0.832360 0.251337 H\n0.167640 0.301477 0.918004 H\n0.866163 0.698523 0.415329 H\n0.832360 0.133837 0.748663 H\n0.301477 0.167640 0.081996 H\n0.019178 0.745431 0.667495 H\n0.254569 0.273748 0.334162 H\n0.726252 0.980822 0.000829 H\n0.745431 0.019178 0.332505 H\n0.273748 0.254569 0.665838 H\n0.980822 0.726252 0.999171 H\n0.123018 0.635573 0.608381 H\n0.364427 0.487446 0.275048 H\n0.512554 0.876982 0.941714 H\n0.635573 0.123018 0.391619 H\n0.487446 0.364427 0.724952 H\n0.876982 0.512554 0.058286 H\n0.100343 0.864631 0.586182 H\n0.135369 0.235712 0.252848 H\n0.764288 0.899657 0.919515 H\n0.864631 0.100343 0.413818 H\n0.235712 0.135369 0.747152 H\n0.899657 0.764288 0.080485 H\n0.520671 0.175043 0.509996 H\n0.824957 0.345628 0.176663 H\n0.654372 0.479329 0.843329 H\n0.175043 0.520671 0.490004 H\n0.345628 0.824957 0.823337 H\n0.479329 0.654372 0.156671 H\n0.771112 0.281600 0.552846 H\n0.718400 0.489512 0.219513 H\n0.510488 0.228888 0.886180 H\n0.281600 0.771112 0.447154 H\n0.489512 0.718400 0.780487 H\n0.228888 0.510488 0.113820 H\n0.598855 0.384321 0.568137 H\n0.615679 0.214534 0.234804 H\n0.785466 0.401145 0.901471 H\n0.384321 0.598855 0.431863 H\n0.214534 0.615679 0.765196 H\n0.401145 0.785466 0.098529 H\n0.069337 0.159594 0.532454 H\n0.840406 0.909743 0.199121 H\n0.090257 0.930663 0.865788 H\n0.159594 0.069337 0.467546 H\n0.909743 0.840406 0.800879 H\n0.930663 0.090257 0.134212 H\n0.578751 0.786750 0.624078 N\n0.213250 0.792001 0.290744 N\n0.207999 0.421249 0.957411 N\n0.786750 0.578751 0.375922 N\n0.792001 0.213250 0.709256 N\n0.421249 0.207999 0.042589 N\n0.139008 0.787383 0.627359 N\n0.212617 0.351625 0.294026 N\n0.648375 0.860992 0.960693 N\n0.787383 0.139008 0.372641 N\n0.351625 0.212617 0.705974 N\n0.860992 0.648375 0.039307 N\n0.602245 0.236878 0.558251 N\n0.763122 0.365368 0.224917 N\n0.634632 0.397755 0.891584 N\n0.236878 0.602245 0.441749 N\n0.365368 0.763122 0.775083 N\n0.397755 0.634632 0.108416 N\n0.024692 0.024692 0.500000 O\n0.975308 0.000000 0.166667 O\n0.000000 0.975308 0.833333 O\n0.120882 0.365239 0.589789 F\n0.634761 0.755643 0.256456 F\n0.244357 0.879118 0.923122 F\n0.365239 0.120882 0.410211 F\n0.755643 0.634761 0.743544 F\n0.879118 0.244357 0.076878 F\n",
"nsites": 90,
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"elements": [
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"H",
"N",
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"F"
],
"chemical_system": "Cu-F-H-N-O",
"density": 1.5126680401103916,
"density_atomic": 0.12324502078445651,
"volume": 730.2526254379169,
"volume_molar": 4.886315667496325,
"formula_full": "Cu3 H60 N18 O3 F6",
"formula_reduced": "CuH20N6OF2",
"formula_anonymous": "ABC2D6E20",
"energy": -456.11157433000005,
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"updated_at": "2021-11-28T01:35:05.806000Z",
"spacegroup": 154
},
{
"id": "mp-1221727",
"created_at": "2022-09-04T14:40:58.182084Z",
"structure_string": "Mn1 Ga1 As1 N1\n1.0\n-1.861693 -3.190624 -0.001862\n-1.861693 3.190624 0.001862\n0.000000 -0.004274 -5.719758\nMn Ga As N\n1 1 1 1\ndirect\n0.666531 0.333469 0.071937 Mn\n0.332093 0.667907 0.440183 Ga\n0.668123 0.331877 0.629473 As\n0.333253 0.666747 0.102407 N\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Mn1 Ga1 As1 N1",
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"formula_anonymous": "ABCD",
"energy": -25.25209059,
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"updated_at": "2021-11-28T01:35:23.259000Z",
"spacegroup": 156
},
{
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],
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"formula_full": "Rb56 V8 N32",
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"updated_at": "2021-11-28T01:35:21.808000Z",
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},
{
"id": "mp-1215431",
"created_at": "2022-09-04T14:40:58.392664Z",
"structure_string": "Zn1 Co2\n1.0\n1.284772 -2.225291 0.000000\n1.284772 2.225291 0.000000\n0.000000 0.000000 6.207065\nZn Co\n1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.333333 0.666667 0.653271 Co\n0.666667 0.333333 0.346729 Co\n",
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"spacegroup": 164
},
{
"id": "mp-1290956",
"created_at": "2022-09-04T14:40:52.698221Z",
"structure_string": "Li6 Ti4 Ni4 O16\n1.0\n-2.938254 -2.885916 4.152691\n6.051652 -6.120688 0.033066\n3.000101 2.899199 4.132155\nLi Ti Ni O\n6 4 4 16\ndirect\n0.749992 0.249996 0.249982 Li\n0.250011 0.749995 0.749993 Li\n0.500113 0.000607 0.500495 Li\n0.999883 0.499396 0.999507 Li\n0.750003 0.249993 0.750008 Li\n0.249984 0.750001 0.250006 Li\n0.000968 0.999966 0.999394 Ti\n0.499003 0.500036 0.500626 Ti\n0.998980 0.499785 0.499151 Ti\n0.501059 0.000190 0.000869 Ti\n0.749959 0.749898 0.749638 Ni\n0.750129 0.750016 0.250161 Ni\n0.250306 0.250028 0.750005 Ni\n0.249830 0.249915 0.249847 Ni\n0.515550 0.734205 0.486071 O\n0.015527 0.234801 0.986118 O\n0.984395 0.765931 0.013936 O\n0.484458 0.265235 0.513873 O\n0.019920 0.271200 0.516691 O\n0.519683 0.771317 0.017245 O\n0.480098 0.228831 0.983613 O\n0.980270 0.728679 0.482849 O\n0.747759 0.997901 0.774800 O\n0.247920 0.497815 0.274628 O\n0.752183 0.502096 0.725228 O\n0.252087 0.002156 0.225264 O\n0.248175 0.509009 0.724511 O\n0.748172 0.008964 0.225054 O\n0.251788 0.991014 0.775451 O\n0.751795 0.491026 0.274988 O\n",
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{
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"structure_string": "Li1 V4 O5 F7\n1.0\n5.265758 0.000000 0.000000\n-0.061762 5.453879 0.000000\n-0.054036 -0.477577 7.239508\nLi V O F\n1 4 5 7\ndirect\n0.980069 0.580695 0.200524 Li\n0.509804 0.494050 0.478786 V\n0.482471 0.493520 0.975159 V\n0.011998 0.031418 0.020521 V\n0.002546 0.997468 0.516201 V\n0.923243 0.981388 0.254238 O\n0.595362 0.499964 0.251960 O\n0.425822 0.503465 0.744725 O\n0.184860 0.315477 0.047473 O\n0.070646 0.991784 0.747747 O\n0.814282 0.311617 0.545639 F\n0.808990 0.690924 0.968400 F\n0.690662 0.195449 0.960059 F\n0.682516 0.808496 0.545457 F\n0.314398 0.185590 0.454677 F\n0.299608 0.799213 0.053801 F\n0.182319 0.671116 0.441194 F\n",
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}
]
}