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{
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"results": [
{
"id": "mp-1183204",
"created_at": "2022-09-04T14:42:52.006235Z",
"structure_string": "Ba2 Cd1 Hg1\n1.0\n0.000000 4.251412 4.251412\n4.251412 0.000000 4.251412\n4.251412 4.251412 0.000000\nBa Cd Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Cd",
"Hg"
],
"chemical_system": "Ba-Cd-Hg",
"density": 6.349535495150193,
"density_atomic": 0.026027377645472208,
"volume": 153.68432634610235,
"volume_molar": 23.137716146550122,
"formula_full": "Ba2 Cd1 Hg1",
"formula_reduced": "Ba2CdHg",
"formula_anonymous": "ABC2",
"energy": -6.75446307,
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"updated_at": "2021-11-28T01:35:58.200000Z",
"spacegroup": 225
},
{
"id": "mp-1192002",
"created_at": "2022-09-04T14:42:52.018205Z",
"structure_string": "Li8 Ho8 Sn8\n1.0\n4.678643 -8.103648 0.000000\n4.678643 8.103648 0.000000\n0.000000 0.000000 7.295049\nLi Ho Sn\n8 8 8\ndirect\n0.165852 0.331705 0.288587 Li\n0.165852 0.834148 0.288587 Li\n0.668295 0.834148 0.288587 Li\n0.834148 0.668295 0.788587 Li\n0.834148 0.165852 0.788587 Li\n0.331705 0.165852 0.788587 Li\n0.333333 0.666667 0.659825 Li\n0.666667 0.333333 0.159825 Li\n0.513450 0.026899 0.494980 Ho\n0.513450 0.486550 0.494980 Ho\n0.973101 0.486550 0.494980 Ho\n0.486550 0.973101 0.994980 Ho\n0.486550 0.513450 0.994980 Ho\n0.026899 0.513450 0.994980 Ho\n0.000000 0.000000 0.502315 Ho\n0.000000 0.000000 0.002315 Ho\n0.166865 0.333731 0.730898 Sn\n0.166865 0.833135 0.730898 Sn\n0.666269 0.833135 0.730898 Sn\n0.833135 0.666269 0.230898 Sn\n0.833135 0.166865 0.230898 Sn\n0.333731 0.166865 0.230898 Sn\n0.333333 0.666667 0.265450 Sn\n0.666667 0.333333 0.765450 Sn\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ho",
"Sn"
],
"chemical_system": "Ho-Li-Sn",
"density": 6.978275183078936,
"density_atomic": 0.04338629416616192,
"volume": 553.1700842686447,
"volume_molar": 13.880283798695165,
"formula_full": "Li8 Ho8 Sn8",
"formula_reduced": "LiHoSn",
"formula_anonymous": "ABC",
"energy": -99.42209097999998,
"energy_per_atom": -4.142587124166666,
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"total_magnetization": 0.0016946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.042000Z",
"spacegroup": 186
},
{
"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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"decomposes_to": null,
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"energy_uncorrected": -365.14839357,
"band_gap": 1.2382,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9997825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.388000Z",
"spacegroup": 14
},
{
"id": "mp-766393",
"created_at": "2022-09-04T14:42:52.111255Z",
"structure_string": "Li7 Ti11 O24\n1.0\n8.962533 5.174327 0.000000\n-8.962533 5.174327 0.000000\n0.000000 3.445384 4.869150\nLi Ti O\n7 11 24\ndirect\n0.788313 0.458167 0.130209 Li\n0.458167 0.788313 0.130209 Li\n0.500000 0.500000 0.000000 Li\n0.541833 0.211687 0.869791 Li\n0.211687 0.541833 0.869791 Li\n0.124042 0.124042 0.128020 Li\n0.875958 0.875958 0.871980 Li\n0.500000 0.000000 0.500000 Ti\n0.657076 0.820626 0.521137 Ti\n0.500000 0.500000 0.500000 Ti\n0.179374 0.342924 0.478863 Ti\n0.342924 0.179374 0.478863 Ti\n0.000000 0.500000 0.500000 Ti\n0.166122 0.833878 0.500000 Ti\n0.833878 0.166122 0.500000 Ti\n0.165870 0.834130 0.000000 Ti\n0.834130 0.165870 0.000000 Ti\n0.820626 0.657076 0.521137 Ti\n0.771124 0.254673 0.736246 O\n0.745327 0.228876 0.263754 O\n0.595330 0.927602 0.714802 O\n0.597379 0.930803 0.262761 O\n0.750852 0.750852 0.714761 O\n0.736996 0.736996 0.287098 O\n0.440999 0.595061 0.717557 O\n0.254673 0.771124 0.736246 O\n0.595061 0.440999 0.717557 O\n0.404939 0.559001 0.282443 O\n0.559001 0.404939 0.282443 O\n0.228876 0.745327 0.263754 O\n0.263004 0.263004 0.712902 O\n0.249148 0.249148 0.285239 O\n0.069197 0.402621 0.737239 O\n0.072398 0.404670 0.285198 O\n0.402621 0.069197 0.737239 O\n0.404670 0.072398 0.285198 O\n0.919694 0.105538 0.738071 O\n0.105538 0.919694 0.738071 O\n0.894462 0.080306 0.261929 O\n0.080306 0.894462 0.261929 O\n0.927602 0.595330 0.714802 O\n0.930803 0.597379 0.262761 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.5265459513827357,
"density_atomic": 0.09299969025159519,
"volume": 451.61440738540085,
"volume_molar": 6.475441739330637,
"formula_full": "Li7 Ti11 O24",
"formula_reduced": "Li7Ti11O24",
"formula_anonymous": "A7B11C24",
"energy": -354.74736271,
"energy_per_atom": -8.446365778809524,
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"energy_uncorrected": -338.25936271000006,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:54.524000Z",
"spacegroup": 12
},
{
"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": [
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"Na",
"Nb",
"O"
],
"chemical_system": "Ba-Na-Nb-O",
"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,
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"updated_at": "2021-11-28T01:35:56.705000Z",
"spacegroup": 40
},
{
"id": "mp-998198",
"created_at": "2022-09-04T14:42:52.628182Z",
"structure_string": "Rb1 Ca1 Br3\n1.0\n4.061888 4.060041 0.000000\n-4.061888 4.060041 0.000000\n0.000000 0.008830 5.740419\nRb Ca Br\n1 1 3\ndirect\n0.001636 0.001636 0.998102 Rb\n0.504852 0.504852 0.483013 Ca\n0.504395 0.001539 0.485819 Br\n0.492299 0.492299 0.983957 Br\n0.001539 0.504395 0.485819 Br\n",
"nsites": 5,
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"elements": [
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"Ca",
"Br"
],
"chemical_system": "Br-Ca-Rb",
"density": 3.203440367813513,
"density_atomic": 0.02640815448418337,
"volume": 189.3354570837068,
"volume_molar": 22.80409546834043,
"formula_full": "Rb1 Ca1 Br3",
"formula_reduced": "RbCaBr3",
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