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{
"count": 146323,
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"results": [
{
"id": "mp-1040161",
"created_at": "2022-09-04T14:42:51.457230Z",
"structure_string": "Rb1 Li1 Mg30 O31\n1.0\n8.556477 0.000000 0.000000\n0.000000 8.613820 0.000000\n0.000000 0.000000 8.691571\nRb Li Mg O\n1 1 30 31\ndirect\n0.500000 0.007573 0.000000 Rb\n0.000000 0.026030 0.000000 Li\n0.000000 0.005627 0.500000 Mg\n0.500000 0.002041 0.500000 Mg\n0.000000 0.481205 0.000000 Mg\n0.500000 0.502141 0.000000 Mg\n0.000000 0.497225 0.500000 Mg\n0.500000 0.498709 0.500000 Mg\n0.242905 0.997403 0.249893 Mg\n0.757095 0.997403 0.249893 Mg\n0.242905 0.997403 0.750107 Mg\n0.757095 0.997403 0.750107 Mg\n0.248905 0.500878 0.249679 Mg\n0.751095 0.500878 0.249679 Mg\n0.248905 0.500878 0.750321 Mg\n0.751095 0.500878 0.750321 Mg\n0.267612 0.750838 0.000000 Mg\n0.732388 0.750838 0.000000 Mg\n0.252776 0.750642 0.500000 Mg\n0.747224 0.750642 0.500000 Mg\n0.245257 0.248938 0.000000 Mg\n0.754743 0.248938 0.000000 Mg\n0.250543 0.248381 0.500000 Mg\n0.749457 0.248381 0.500000 Mg\n0.000000 0.755549 0.271377 Mg\n0.500000 0.749141 0.256890 Mg\n0.000000 0.755549 0.728623 Mg\n0.500000 0.749141 0.743110 Mg\n0.000000 0.243494 0.248908 Mg\n0.500000 0.252832 0.253055 Mg\n0.000000 0.243494 0.751092 Mg\n0.500000 0.252832 0.746945 Mg\n0.500000 0.723717 0.000000 O\n0.000000 0.744693 0.500000 O\n0.500000 0.742708 0.500000 O\n0.000000 0.254037 0.000000 O\n0.500000 0.283034 0.000000 O\n0.000000 0.255013 0.500000 O\n0.500000 0.255845 0.500000 O\n0.245630 0.748448 0.247940 O\n0.754370 0.748448 0.247940 O\n0.245630 0.748448 0.752060 O\n0.754370 0.748448 0.752060 O\n0.249253 0.249547 0.246164 O\n0.750747 0.249547 0.246164 O\n0.249253 0.249547 0.753836 O\n0.750747 0.249547 0.753836 O\n0.211852 0.980226 0.000000 O\n0.788148 0.980226 0.000000 O\n0.245902 0.999295 0.500000 O\n0.754098 0.999295 0.500000 O\n0.237138 0.510182 0.000000 O\n0.762862 0.510182 0.000000 O\n0.247311 0.499567 0.500000 O\n0.752689 0.499567 0.500000 O\n0.000000 0.997928 0.265408 O\n0.500000 0.996666 0.278176 O\n0.000000 0.997928 0.734592 O\n0.500000 0.996666 0.721824 O\n0.000000 0.507080 0.245135 O\n0.500000 0.501888 0.254555 O\n0.000000 0.507080 0.754865 O\n0.500000 0.501888 0.745445 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Mg",
"O"
],
"chemical_system": "Li-Mg-O-Rb",
"density": 3.4152610941322066,
"density_atomic": 0.09834481953808849,
"volume": 640.6031379782073,
"volume_molar": 6.123495663813439,
"formula_full": "Rb1 Li1 Mg30 O31",
"formula_reduced": "RbLiMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -385.46517471,
"energy_per_atom": -6.118494836666667,
"energy_above_hull": null,
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"band_gap": 2.2672,
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"total_magnetization": 0.0002774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.419000Z",
"spacegroup": 25
},
{
"id": "mp-1197361",
"created_at": "2022-09-04T14:42:52.025567Z",
"structure_string": "Rb12 Pu4 H16 O28\n1.0\n6.620874 0.000000 -0.133562\n0.000000 11.527300 0.000000\n0.062547 0.000000 12.096368\nRb Pu H O\n12 4 16 28\ndirect\n0.793941 0.121346 0.553764 Rb\n0.293941 0.378654 0.053764 Rb\n0.206059 0.878654 0.446236 Rb\n0.706059 0.621346 0.946236 Rb\n0.768481 0.278862 0.256312 Rb\n0.268481 0.221138 0.756312 Rb\n0.231519 0.721138 0.743688 Rb\n0.731519 0.778862 0.243688 Rb\n0.828750 0.963217 0.862776 Rb\n0.328750 0.536783 0.362776 Rb\n0.171250 0.036783 0.137224 Rb\n0.671250 0.463217 0.637224 Rb\n0.781226 0.293117 0.908809 Pu\n0.281226 0.206883 0.408809 Pu\n0.218774 0.706883 0.091191 Pu\n0.718774 0.793117 0.591191 Pu\n0.063459 0.477815 0.868489 H\n0.563459 0.022185 0.368489 H\n0.936541 0.522185 0.131511 H\n0.436541 0.977815 0.631511 H\n0.469949 0.118112 0.949164 H\n0.969949 0.381888 0.449164 H\n0.530051 0.881888 0.050836 H\n0.030051 0.618112 0.550836 H\n0.125147 0.459507 0.707481 H\n0.625147 0.040493 0.207481 H\n0.874853 0.540493 0.292519 H\n0.374853 0.959507 0.792519 H\n0.151768 0.423632 0.581346 H\n0.651768 0.076368 0.081346 H\n0.848232 0.576368 0.418654 H\n0.348232 0.923632 0.918654 H\n0.759373 0.202903 0.776392 O\n0.259373 0.297097 0.276392 O\n0.240627 0.797097 0.223608 O\n0.740627 0.702903 0.723608 O\n0.557775 0.384710 0.860262 O\n0.057775 0.115290 0.360262 O\n0.442225 0.615290 0.139738 O\n0.942225 0.884710 0.639738 O\n0.804255 0.386707 0.039595 O\n0.304255 0.113293 0.539595 O\n0.195745 0.613293 0.960405 O\n0.695745 0.886707 0.460405 O\n0.003059 0.201190 0.957187 O\n0.503059 0.298810 0.457187 O\n0.996941 0.798810 0.042813 O\n0.496941 0.701190 0.542813 O\n0.003270 0.420235 0.817878 O\n0.503270 0.079765 0.317878 O\n0.996730 0.579765 0.182122 O\n0.496730 0.920235 0.682122 O\n0.551181 0.168744 0.998058 O\n0.051181 0.331256 0.498058 O\n0.448819 0.831256 0.001942 O\n0.948819 0.668744 0.501942 O\n0.198239 0.484212 0.638011 O\n0.698239 0.015788 0.138011 O\n0.801761 0.515788 0.361989 O\n0.301761 0.984212 0.861989 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Rb",
"Pu",
"H",
"O"
],
"chemical_system": "H-O-Pu-Rb",
"density": 4.4345578415999904,
"density_atomic": 0.0649842397753005,
"volume": 923.3007911989926,
"volume_molar": 9.267078880699502,
"formula_full": "Rb12 Pu4 H16 O28",
"formula_reduced": "Rb3PuH4O7",
"formula_anonymous": "AB3C4D7",
"energy": -384.38439357,
"energy_per_atom": -6.4064065595,
"energy_above_hull": null,
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"band_gap": 1.2382,
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"total_magnetization": 3.9997825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.388000Z",
"spacegroup": 14
},
{
"id": "mp-1199624",
"created_at": "2022-09-04T14:42:52.580682Z",
"structure_string": "Ba16 Na8 Nb40 O120\n1.0\n-0.000000 0.000000 -8.198163\n0.000000 -17.890523 0.000000\n-17.829529 0.000000 4.099082\nBa Na Nb O\n16 8 40 120\ndirect\n0.624651 0.076382 0.755951 Ba\n0.868699 0.923618 0.244049 Ba\n0.624651 0.423618 0.755951 Ba\n0.868699 0.576382 0.244049 Ba\n0.118934 0.081863 0.738684 Ba\n0.380250 0.918137 0.261316 Ba\n0.118934 0.418137 0.738684 Ba\n0.380250 0.581863 0.261316 Ba\n0.791416 0.250000 0.078360 Ba\n0.713056 0.750000 0.921640 Ba\n0.286122 0.250000 0.078042 Ba\n0.208079 0.750000 0.921958 Ba\n0.038893 0.750000 0.576315 Ba\n0.462579 0.250000 0.423685 Ba\n0.538602 0.750000 0.580189 Ba\n0.958413 0.250000 0.419811 Ba\n0.746987 0.000000 1.000000 Na\n0.746987 0.500000 1.000000 Na\n0.241118 0.000000 1.000000 Na\n0.241118 0.500000 1.000000 Na\n0.997261 0.499074 0.499626 Na\n0.497635 0.500926 0.500374 Na\n0.997261 0.000926 0.499626 Na\n0.497635 0.999074 0.500374 Na\n0.865333 0.250000 0.751574 Nb\n0.113759 0.750000 0.248426 Nb\n0.366429 0.250000 0.748940 Nb\n0.617489 0.750000 0.251060 Nb\n0.867491 0.750000 0.749541 Nb\n0.117950 0.250000 0.250459 Nb\n0.367870 0.750000 0.750621 Nb\n0.617248 0.250000 0.249379 Nb\n0.960103 0.141100 0.930399 Nb\n0.029704 0.858900 0.069601 Nb\n0.960103 0.358900 0.930399 Nb\n0.029704 0.641100 0.069601 Nb\n0.460765 0.141638 0.933816 Nb\n0.526950 0.858362 0.066184 Nb\n0.460765 0.358362 0.933816 Nb\n0.526950 0.641638 0.066184 Nb\n0.209994 0.641527 0.434277 Nb\n0.775717 0.358473 0.565723 Nb\n0.209994 0.858473 0.434277 Nb\n0.775717 0.141527 0.565723 Nb\n0.709899 0.641656 0.431444 Nb\n0.278456 0.358344 0.568556 Nb\n0.709899 0.858344 0.431444 Nb\n0.278456 0.141656 0.568556 Nb\n0.065155 0.065726 0.141557 Nb\n0.923598 0.934274 0.858443 Nb\n0.065155 0.434274 0.141557 Nb\n0.923598 0.565726 0.858443 Nb\n0.562899 0.068789 0.140284 Nb\n0.422615 0.931211 0.859716 Nb\n0.562899 0.431211 0.140284 Nb\n0.422615 0.568789 0.859716 Nb\n0.316362 0.567239 0.640911 Nb\n0.675451 0.432761 0.359089 Nb\n0.316362 0.932761 0.640911 Nb\n0.675451 0.067239 0.359089 Nb\n0.814303 0.567700 0.643135 Nb\n0.171168 0.432300 0.356865 Nb\n0.814303 0.932300 0.643135 Nb\n0.171168 0.067700 0.356865 Nb\n0.957864 0.168803 0.824184 O\n0.133680 0.831197 0.175816 O\n0.957864 0.331197 0.824184 O\n0.133680 0.668803 0.175816 O\n0.407257 0.167528 0.824041 O\n0.583216 0.832472 0.175959 O\n0.407257 0.332472 0.824041 O\n0.583216 0.667528 0.175959 O\n0.157028 0.668736 0.325312 O\n0.831716 0.331264 0.674688 O\n0.157028 0.831264 0.325312 O\n0.831716 0.168736 0.674688 O\n0.707918 0.669509 0.325510 O\n0.382408 0.330491 0.674490 O\n0.707918 0.830491 0.325510 O\n0.382408 0.169509 0.674490 O\n0.987429 0.250000 0.965775 O\n0.021654 0.750000 0.034225 O\n0.512981 0.250000 0.963640 O\n0.549341 0.750000 0.036360 O\n0.256097 0.750000 0.466846 O\n0.789251 0.250000 0.533154 O\n0.738820 0.750000 0.467526 O\n0.271294 0.250000 0.532474 O\n0.908554 0.966638 0.750547 O\n0.158007 0.033362 0.249453 O\n0.908554 0.533362 0.750547 O\n0.158007 0.466638 0.249453 O\n0.372486 0.965329 0.750538 O\n0.621948 0.034671 0.249462 O\n0.372486 0.534671 0.750538 O\n0.621948 0.465329 0.249462 O\n0.993684 0.035510 0.895138 O\n0.098546 0.964490 0.104862 O\n0.993684 0.464490 0.895138 O\n0.098546 0.535510 0.104862 O\n0.448418 0.035487 0.894569 O\n0.553849 0.964513 0.105431 O\n0.448418 0.464513 0.894569 O\n0.553849 0.535487 0.105431 O\n0.207390 0.536205 0.394166 O\n0.813224 0.463795 0.605834 O\n0.207390 0.963795 0.394166 O\n0.813224 0.036205 0.605834 O\n0.732980 0.536145 0.393619 O\n0.339361 0.463855 0.606381 O\n0.732980 0.963855 0.393619 O\n0.339361 0.036145 0.606381 O\n0.972744 0.895640 0.965382 O\n0.007362 0.104360 0.034618 O\n0.972744 0.604360 0.965382 O\n0.007362 0.395640 0.034618 O\n0.535345 0.893803 0.964641 O\n0.570704 0.106197 0.035359 O\n0.535345 0.606197 0.964641 O\n0.570704 0.393803 0.035359 O\n0.224651 0.395729 0.464452 O\n0.760199 0.604271 0.535548 O\n0.224651 0.104271 0.464452 O\n0.760199 0.895729 0.535548 O\n0.782338 0.394623 0.464260 O\n0.318079 0.605377 0.535740 O\n0.782338 0.105377 0.464260 O\n0.318079 0.894623 0.535740 O\n0.920682 0.825129 0.832192 O\n0.088490 0.174871 0.167808 O\n0.920682 0.674871 0.832192 O\n0.088490 0.325129 0.167808 O\n0.451595 0.825091 0.830150 O\n0.621445 0.174909 0.169850 O\n0.451595 0.674909 0.830150 O\n0.621445 0.325091 0.169850 O\n0.199836 0.325125 0.331689 O\n0.868147 0.674875 0.668311 O\n0.199836 0.174875 0.331689 O\n0.868147 0.825125 0.668311 O\n0.674830 0.324377 0.332971 O\n0.341859 0.675623 0.667029 O\n0.674830 0.175623 0.332971 O\n0.341859 0.824377 0.667029 O\n0.729595 0.134834 0.917291 O\n0.812304 0.865166 0.082709 O\n0.729595 0.365166 0.917291 O\n0.812304 0.634834 0.082709 O\n0.479042 0.637935 0.419662 O\n0.059381 0.362065 0.580338 O\n0.479042 0.862065 0.419662 O\n0.059381 0.137935 0.580338 O\n0.246444 0.144399 0.951190 O\n0.295255 0.855601 0.048810 O\n0.246444 0.355601 0.951190 O\n0.295255 0.644399 0.048810 O\n0.994030 0.641616 0.450422 O\n0.543608 0.358384 0.549578 O\n0.994030 0.858384 0.450422 O\n0.543608 0.141616 0.549578 O\n0.696470 0.948011 0.852857 O\n0.843613 0.051989 0.147143 O\n0.696470 0.551989 0.852857 O\n0.843613 0.448011 0.147143 O\n0.942012 0.432852 0.347057 O\n0.594955 0.567148 0.652943 O\n0.942012 0.067148 0.347057 O\n0.594955 0.932852 0.652943 O\n0.204806 0.920280 0.870428 O\n0.334379 0.079720 0.129573 O\n0.204806 0.579720 0.870428 O\n0.334379 0.420280 0.129573 O\n0.455836 0.437928 0.370534 O\n0.085303 0.562072 0.629466 O\n0.455836 0.062072 0.370534 O\n0.085303 0.937928 0.629466 O\n0.650175 0.250000 0.766103 O\n0.884072 0.750000 0.233897 O\n0.135622 0.250000 0.734399 O\n0.401224 0.750000 0.265601 O\n0.898040 0.250000 0.260032 O\n0.638008 0.750000 0.739968 O\n0.387435 0.250000 0.240431 O\n0.147004 0.750000 0.759569 O\n",
"nsites": 184,
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"elements": [
"Ba",
"Na",
"Nb",
"O"
],
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"density": 5.090958805260729,
"density_atomic": 0.07036203098922109,
"volume": 2615.0467434373427,
"volume_molar": 8.558793251608307,
"formula_full": "Ba16 Na8 Nb40 O120",
"formula_reduced": "Ba2NaNb5O15",
"formula_anonymous": "AB2C5D15",
"energy": -1613.80908377,
"energy_per_atom": -8.770701542228261,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:56.705000Z",
"spacegroup": 40
},
{
"id": "mp-775155",
"created_at": "2022-09-04T14:42:51.495564Z",
"structure_string": "Li12 Fe3 O3 F15\n1.0\n2.577151 -4.463756 0.000000\n2.577151 4.463756 0.000000\n0.000000 0.000000 14.433778\nLi Fe O F\n12 3 3 15\ndirect\n0.122335 0.552222 0.497962 Li\n0.447778 0.570113 0.831295 Li\n0.770938 0.557353 0.173462 Li\n0.429887 0.877665 0.164629 Li\n0.793701 0.886104 0.000963 Li\n0.764305 0.917082 0.508035 Li\n0.082918 0.847223 0.841369 Li\n0.113896 0.907597 0.334297 Li\n0.786415 0.229062 0.840129 Li\n0.092403 0.206299 0.667630 Li\n0.152777 0.235695 0.174702 Li\n0.442647 0.213585 0.506795 Li\n0.779981 0.529731 0.660208 Fe\n0.749750 0.220019 0.326874 Fe\n0.470269 0.250250 0.993541 Fe\n0.737278 0.539692 0.918882 O\n0.802414 0.262722 0.585549 O\n0.460308 0.197586 0.252215 O\n0.079507 0.529091 0.756954 F\n0.086082 0.543997 0.244345 F\n0.456003 0.542084 0.577678 F\n0.470909 0.550416 0.090287 F\n0.449584 0.920493 0.423621 F\n0.457916 0.913918 0.911011 F\n0.813494 0.551706 0.413207 F\n0.805341 0.866715 0.748826 F\n0.811189 0.922217 0.248896 F\n0.738211 0.186506 0.079874 F\n0.077783 0.888972 0.582230 F\n0.133285 0.938626 0.082159 F\n0.111028 0.188811 0.915563 F\n0.061374 0.194659 0.415492 F\n0.448294 0.261789 0.746540 F\n",
"nsites": 33,
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"elements": [
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"F"
],
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"density": 2.919199575308237,
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"volume": 332.08581819263725,
"volume_molar": 6.060204671381303,
"formula_full": "Li12 Fe3 O3 F15",
"formula_reduced": "Li4FeOF5",
"formula_anonymous": "ABC4D5",
"energy": -183.63236315,
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"updated_at": "2021-11-28T01:35:53.663000Z",
"spacegroup": 144
},
{
"id": "mp-1217102",
"created_at": "2022-09-04T14:42:51.663777Z",
"structure_string": "Ti3 Nb1 Al2 C2\n1.0\n1.533945 -2.656871 0.000000\n1.533945 2.656871 0.000000\n0.000000 0.000000 13.861284\nTi Nb Al C\n3 1 2 2\ndirect\n0.333333 0.666667 0.586275 Ti\n0.333333 0.666667 0.916459 Ti\n0.666667 0.333333 0.083110 Ti\n0.666667 0.333333 0.411132 Nb\n0.666667 0.333333 0.751528 Al\n0.333333 0.666667 0.246919 Al\n0.000000 0.000000 0.504862 C\n0.000000 0.000000 0.999716 C\n",
"nsites": 8,
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"elements": [
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"Nb",
"Al",
"C"
],
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"density": 4.6221580178535255,
"density_atomic": 0.0708070128261389,
"volume": 112.98315916310969,
"volume_molar": 8.505006099871629,
"formula_full": "Ti3 Nb1 Al2 C2",
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"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.3030786160813466,
"density_atomic": 0.08030240399919748,
"volume": 1344.9161497217358,
"volume_molar": 7.499328114834748,
"formula_full": "Zn12 H24 C24 O48",
"formula_reduced": "ZnH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -697.86062243,
"energy_per_atom": -6.4616724299074075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -664.88462243,
"band_gap": 4.3733,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.772000Z",
"spacegroup": 4
}
]
}