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{
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"results": [
{
"id": "mp-568593",
"created_at": "2022-09-04T14:46:22.377739Z",
"structure_string": "Pd68 Se22\n1.0\n5.610715 0.000000 0.000000\n0.000000 12.108240 -2.037554\n0.000000 -0.046926 21.827572\nPd Se\n68 22\ndirect\n0.571894 0.060314 0.449617 Pd\n0.889306 0.592216 0.478585 Pd\n0.389306 0.907784 0.021415 Pd\n0.579610 0.219347 0.743140 Pd\n0.890541 0.451845 0.174559 Pd\n0.086988 0.726318 0.370710 Pd\n0.702431 0.748978 0.584624 Pd\n0.351991 0.586548 0.713848 Pd\n0.797569 0.248978 0.084624 Pd\n0.071894 0.439686 0.050383 Pd\n0.814419 0.028023 0.104239 Pd\n0.297569 0.251022 0.415376 Pd\n0.926041 0.157271 0.855479 Pd\n0.220997 0.175590 0.533147 Pd\n0.624628 0.315308 0.521618 Pd\n0.079610 0.280653 0.756860 Pd\n0.408882 0.376357 0.165499 Pd\n0.647109 0.192134 0.207819 Pd\n0.648009 0.413452 0.286152 Pd\n0.920390 0.719347 0.243140 Pd\n0.591118 0.623643 0.834501 Pd\n0.375372 0.684692 0.478382 Pd\n0.609459 0.951845 0.674559 Pd\n0.586988 0.773682 0.129290 Pd\n0.110694 0.407784 0.521415 Pd\n0.851991 0.913452 0.786152 Pd\n0.148009 0.086548 0.213848 Pd\n0.091118 0.876357 0.665499 Pd\n0.573959 0.657271 0.355479 Pd\n0.295347 0.035099 0.774935 Pd\n0.814604 0.362935 0.404641 Pd\n0.579497 0.503326 0.066209 Pd\n0.875372 0.815308 0.021618 Pd\n0.202431 0.751022 0.915376 Pd\n0.748178 0.391313 0.844384 Pd\n0.920503 0.003326 0.566209 Pd\n0.204653 0.535099 0.274935 Pd\n0.390541 0.048155 0.325441 Pd\n0.314605 0.137065 0.095359 Pd\n0.352891 0.807866 0.792181 Pd\n0.913012 0.273682 0.629290 Pd\n0.185395 0.637065 0.595360 Pd\n0.704653 0.964901 0.225065 Pd\n0.248178 0.108687 0.655616 Pd\n0.426041 0.342729 0.644521 Pd\n0.428106 0.939686 0.550383 Pd\n0.314419 0.471977 0.395761 Pd\n0.751822 0.891313 0.344384 Pd\n0.928106 0.560314 0.949617 Pd\n0.147109 0.307866 0.292181 Pd\n0.079497 0.996674 0.433791 Pd\n0.109459 0.548155 0.825441 Pd\n0.795347 0.464901 0.725065 Pd\n0.779003 0.824410 0.466853 Pd\n0.852891 0.692134 0.707819 Pd\n0.413012 0.226318 0.870710 Pd\n0.073959 0.842729 0.144521 Pd\n0.685581 0.528023 0.604239 Pd\n0.251822 0.608687 0.155616 Pd\n0.124628 0.184692 0.978382 Pd\n0.685396 0.862935 0.904640 Pd\n0.420390 0.780653 0.256860 Pd\n0.420503 0.496674 0.933791 Pd\n0.610694 0.092216 0.978585 Pd\n0.279003 0.675590 0.033147 Pd\n0.908882 0.123643 0.334501 Pd\n0.720997 0.324410 0.966853 Pd\n0.185581 0.971977 0.895761 Pd\n0.588745 0.140040 0.588976 Se\n0.411255 0.859960 0.411024 Se\n0.049772 0.264426 0.178592 Se\n0.549772 0.235574 0.321408 Se\n0.911255 0.640040 0.088976 Se\n0.422212 0.963542 0.138776 Se\n0.913162 0.189051 0.454909 Se\n0.077788 0.463542 0.638776 Se\n0.088745 0.359960 0.911024 Se\n0.500000 0.500000 0.500000 Se\n0.584727 0.585665 0.227008 Se\n0.577788 0.036458 0.861224 Se\n0.586838 0.689051 0.954909 Se\n0.950228 0.735574 0.821408 Se\n0.084727 0.914335 0.272992 Se\n0.086838 0.810949 0.545091 Se\n0.450228 0.764426 0.678592 Se\n0.922212 0.536458 0.361224 Se\n0.413162 0.310949 0.045091 Se\n0.000000 0.000000 0.000000 Se\n0.915273 0.085665 0.727008 Se\n0.415273 0.414335 0.772992 Se\n",
"nsites": 90,
"nelements": 2,
"elements": [
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],
"chemical_system": "Pd-Se",
"density": 10.052455551623249,
"density_atomic": 0.06071485957020436,
"volume": 1482.3389304875743,
"volume_molar": 9.918726326026698,
"formula_full": "Pd68 Se22",
"formula_reduced": "Pd34Se11",
"formula_anonymous": "A11B34",
"energy": -454.79597034000005,
"energy_per_atom": -5.053288559333334,
"energy_above_hull": null,
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"energy_uncorrected": -444.4119703399999,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0019446,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.173000Z",
"spacegroup": 14
},
{
"id": "mp-22650",
"created_at": "2022-09-04T14:46:16.506501Z",
"structure_string": "K2 Ca1 Ni1 N6 O12\n1.0\n0.000000 5.234974 5.234974\n5.234974 0.000000 5.234974\n5.234974 5.234974 0.000000\nK Ca Ni N O\n2 1 1 6 12\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ni\n0.799628 0.200372 0.200372 N\n0.200372 0.799628 0.200372 N\n0.200372 0.200372 0.799628 N\n0.799628 0.799628 0.200372 N\n0.799628 0.200372 0.799628 N\n0.200372 0.799628 0.799628 N\n0.366288 0.633712 0.161355 O\n0.366288 0.838645 0.633712 O\n0.633712 0.161355 0.366288 O\n0.838645 0.366288 0.161355 O\n0.161355 0.633712 0.838645 O\n0.633712 0.838645 0.161355 O\n0.838645 0.161355 0.633712 O\n0.633712 0.366288 0.838645 O\n0.366288 0.161355 0.838645 O\n0.161355 0.366288 0.633712 O\n0.161355 0.838645 0.366288 O\n0.838645 0.633712 0.366288 O\n",
"nsites": 22,
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"elements": [
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"Ca",
"Ni",
"N",
"O"
],
"chemical_system": "Ca-K-N-Ni-O",
"density": 2.621649783016901,
"density_atomic": 0.07667417257104481,
"volume": 286.92843055613315,
"volume_molar": 7.85419725843145,
"formula_full": "K2 Ca1 Ni1 N6 O12",
"formula_reduced": "K2CaNi(NO2)6",
"formula_anonymous": "ABC2D6E12",
"energy": -145.86226137,
"energy_per_atom": -6.630102789545455,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:26.484000Z",
"spacegroup": 202
},
{
"id": "mp-1200945",
"created_at": "2022-09-04T14:46:19.015192Z",
"structure_string": "Ni4 Se4 O40\n1.0\n6.409838 0.000000 0.000000\n0.000000 6.409838 0.000000\n0.000000 0.000000 15.341095\nNi Se O\n4 4 40\ndirect\n0.715839 0.284161 0.750000 Ni\n0.284161 0.715839 0.250000 Ni\n0.784161 0.784161 0.500000 Ni\n0.215839 0.215839 0.000000 Ni\n0.209247 0.790753 0.750000 Se\n0.790753 0.209247 0.250000 Se\n0.290753 0.290753 0.500000 Se\n0.709247 0.709247 0.000000 Se\n0.686890 0.519899 0.682017 O\n0.313110 0.480101 0.182017 O\n0.019899 0.813110 0.432017 O\n0.980101 0.186890 0.932017 O\n0.480101 0.313110 0.817983 O\n0.519899 0.686890 0.317983 O\n0.813110 0.019899 0.567983 O\n0.186890 0.980101 0.067983 O\n0.953060 0.275445 0.686770 O\n0.046940 0.724555 0.186770 O\n0.775445 0.546940 0.436770 O\n0.224555 0.453060 0.936770 O\n0.724555 0.046940 0.813230 O\n0.275445 0.953060 0.313230 O\n0.546940 0.775445 0.563230 O\n0.453060 0.224555 0.063230 O\n0.571419 0.138250 0.663080 O\n0.428581 0.861750 0.163080 O\n0.638250 0.928581 0.413080 O\n0.361750 0.071419 0.913080 O\n0.861750 0.428581 0.836920 O\n0.138250 0.571419 0.336920 O\n0.928581 0.638250 0.586920 O\n0.071419 0.361750 0.086920 O\n0.100606 0.895726 0.659191 O\n0.899394 0.104274 0.159191 O\n0.395726 0.399394 0.409191 O\n0.604274 0.600606 0.909191 O\n0.104274 0.899394 0.840809 O\n0.895726 0.100606 0.340809 O\n0.399394 0.395726 0.590809 O\n0.600606 0.604274 0.090809 O\n0.469606 0.828570 0.742904 O\n0.530394 0.171430 0.242904 O\n0.328570 0.030394 0.492904 O\n0.671430 0.969606 0.992904 O\n0.171430 0.530394 0.757096 O\n0.828570 0.469606 0.257096 O\n0.030394 0.328570 0.507096 O\n0.969606 0.671430 0.007096 O\n",
"nsites": 48,
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"elements": [
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"Se",
"O"
],
"chemical_system": "Ni-O-Se",
"density": 3.136611394771921,
"density_atomic": 0.07615365832967778,
"volume": 630.3045848723718,
"volume_molar": 7.907881107864145,
"formula_full": "Ni4 Se4 O40",
"formula_reduced": "NiSeO10",
"formula_anonymous": "ABC10",
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"updated_at": "2021-11-28T01:37:22.948000Z",
"spacegroup": 92
},
{
"id": "mp-654812",
"created_at": "2022-09-04T14:46:09.703082Z",
"structure_string": "Cd1 C1 O3\n1.0\n3.979792 -2.230995 0.000000\n3.979792 2.230995 0.000000\n2.729138 0.000000 3.656212\nCd C O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 C\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Cd-O",
"density": 4.4097721396232865,
"density_atomic": 0.07701045109501596,
"volume": 64.92625259175497,
"volume_molar": 7.819900642537266,
"formula_full": "Cd1 C1 O3",
"formula_reduced": "CdCO3",
"formula_anonymous": "ABC3",
"energy": -19.36596188,
"energy_per_atom": -3.873192376,
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"updated_at": "2021-11-28T01:37:23.042000Z",
"spacegroup": 166
},
{
"id": "mp-20107",
"created_at": "2022-09-04T14:46:16.529044Z",
"structure_string": "Mn4 Cu4 As4\n1.0\n3.693325 0.000000 0.000000\n0.000000 6.256894 0.000000\n0.000000 0.000000 7.604642\nMn Cu As\n4 4 4\ndirect\n0.750000 0.956365 0.836386 Mn\n0.250000 0.043635 0.163614 Mn\n0.750000 0.456365 0.663614 Mn\n0.250000 0.543635 0.336386 Mn\n0.750000 0.863968 0.440425 Cu\n0.250000 0.136032 0.559575 Cu\n0.750000 0.363968 0.059575 Cu\n0.250000 0.636032 0.940425 Cu\n0.750000 0.252252 0.363316 As\n0.250000 0.747748 0.636684 As\n0.750000 0.752252 0.136684 As\n0.250000 0.247748 0.863316 As\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "As-Cu-Mn",
"density": 7.310096962257714,
"density_atomic": 0.0682851313225799,
"volume": 175.7337178325371,
"volume_molar": 8.819109875547172,
"formula_full": "Mn4 Cu4 As4",
"formula_reduced": "MnCuAs",
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"energy": -71.54677651,
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"updated_at": "2021-11-28T01:37:34.225000Z",
"spacegroup": 62
},
{
"id": "mp-540731",
"created_at": "2022-09-04T14:46:19.042103Z",
"structure_string": "Mg2 B8 H36 O32\n1.0\n7.874133 0.000000 0.000000\n-2.831196 8.391900 0.000000\n-2.380223 -2.302094 10.134446\nMg B H O\n2 8 36 32\ndirect\n0.129731 0.826960 0.225586 Mg\n0.870269 0.173040 0.774414 Mg\n0.483702 0.182691 0.303452 B\n0.516298 0.817309 0.696548 B\n0.527802 0.226359 0.082011 B\n0.472198 0.773641 0.917989 B\n0.797125 0.281301 0.276469 B\n0.202875 0.718699 0.723531 B\n0.691821 0.466801 0.412278 B\n0.308179 0.533199 0.587722 B\n0.344273 0.074574 0.427737 H\n0.655727 0.925426 0.572263 H\n0.532338 0.234657 0.894607 H\n0.467662 0.765343 0.105393 H\n0.065010 0.301360 0.376313 H\n0.934990 0.698640 0.623687 H\n0.633761 0.627572 0.533341 H\n0.366239 0.372428 0.466659 H\n0.855925 0.502681 0.125339 H\n0.144075 0.497319 0.874661 H\n0.876762 0.605741 0.013885 H\n0.123238 0.394259 0.986115 H\n0.189248 0.833638 0.981981 H\n0.810752 0.166362 0.018019 H\n0.224777 0.007935 0.067688 H\n0.775223 0.992065 0.932312 H\n0.298646 0.600715 0.201051 H\n0.701354 0.399285 0.798949 H\n0.453687 0.771590 0.295752 H\n0.546313 0.228410 0.704248 H\n0.189895 0.773929 0.485444 H\n0.810105 0.226071 0.514556 H\n0.010145 0.629112 0.386170 H\n0.989855 0.370888 0.613830 H\n0.945759 0.046063 0.248918 H\n0.054241 0.953937 0.751082 H\n0.800175 0.875578 0.160832 H\n0.199825 0.124422 0.839168 H\n0.284583 0.330443 0.154624 H\n0.715417 0.669557 0.845376 H\n0.110112 0.347778 0.194721 H\n0.889888 0.652222 0.805279 H\n0.670844 0.993529 0.370600 H\n0.329156 0.006471 0.629400 H\n0.756662 0.855963 0.397264 H\n0.243338 0.144037 0.602736 H\n0.410405 0.192652 0.161940 O\n0.589595 0.807348 0.838060 O\n0.719280 0.275249 0.131798 O\n0.280720 0.724751 0.868202 O\n0.826501 0.446735 0.355372 O\n0.173499 0.553265 0.644628 O\n0.521026 0.344311 0.391211 O\n0.478974 0.655689 0.608789 O\n0.662856 0.157229 0.320456 O\n0.337144 0.842771 0.679544 O\n0.339514 0.052658 0.332570 O\n0.660486 0.947342 0.667430 O\n0.444013 0.208070 0.950237 O\n0.555987 0.791930 0.049763 O\n0.973508 0.256212 0.287284 O\n0.026492 0.743788 0.712716 O\n0.734665 0.617256 0.493156 O\n0.265335 0.382744 0.506844 O\n0.921745 0.610040 0.110159 O\n0.078255 0.389960 0.889841 O\n0.144383 0.891030 0.045823 O\n0.855617 0.108970 0.954177 O\n0.343777 0.723282 0.214790 O\n0.656223 0.276718 0.785210 O\n0.108296 0.737308 0.394399 O\n0.891704 0.262692 0.605601 O\n0.919948 0.926313 0.231153 O\n0.080052 0.073687 0.768847 O\n0.206156 0.398879 0.149640 O\n0.793844 0.601121 0.850360 O\n0.655728 0.893118 0.409008 O\n0.344272 0.106882 0.590992 O\n",
"nsites": 78,
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"elements": [
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"B",
"H",
"O"
],
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"density": 1.6944881705318213,
"density_atomic": 0.116474684737078,
"volume": 669.6734159536201,
"volume_molar": 5.170343043721449,
"formula_full": "Mg2 B8 H36 O32",
"formula_reduced": "MgB4(H9O8)2",
"formula_anonymous": "AB4C16D18",
"energy": -476.33608071,
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"updated_at": "2021-11-28T01:37:31.245000Z",
"spacegroup": 2
},
{
"id": "mp-1204281",
"created_at": "2022-09-04T14:46:12.017811Z",
"structure_string": "Hf12 Ge24 Ru12\n1.0\n8.078643 0.000000 0.000000\n0.000000 9.309613 0.000000\n0.000000 0.000000 10.481030\nHf Ge Ru\n12 24 12\ndirect\n0.241231 0.826713 0.451780 Hf\n0.241231 0.173287 0.548220 Hf\n0.758769 0.326713 0.048220 Hf\n0.758769 0.673287 0.951780 Hf\n0.758769 0.173287 0.548220 Hf\n0.758769 0.826713 0.451780 Hf\n0.241231 0.673287 0.951780 Hf\n0.241231 0.326713 0.048220 Hf\n0.000000 0.833666 0.180883 Hf\n0.000000 0.166334 0.819117 Hf\n0.000000 0.333666 0.319117 Hf\n0.000000 0.666334 0.680883 Hf\n0.346884 0.845516 0.182539 Ge\n0.346884 0.154484 0.817461 Ge\n0.653116 0.345516 0.317461 Ge\n0.653116 0.654484 0.682539 Ge\n0.653116 0.154484 0.817461 Ge\n0.653116 0.845516 0.182539 Ge\n0.346884 0.654484 0.682539 Ge\n0.346884 0.345516 0.317461 Ge\n0.500000 0.546825 0.113107 Ge\n0.500000 0.453175 0.886893 Ge\n0.500000 0.046825 0.386893 Ge\n0.500000 0.953175 0.613107 Ge\n0.000000 0.536241 0.116088 Ge\n0.000000 0.463759 0.883912 Ge\n0.000000 0.036241 0.383912 Ge\n0.000000 0.963759 0.616088 Ge\n0.500000 0.636609 0.405064 Ge\n0.500000 0.363391 0.594936 Ge\n0.500000 0.136609 0.094936 Ge\n0.500000 0.863391 0.905064 Ge\n0.000000 0.632053 0.401611 Ge\n0.000000 0.367947 0.598389 Ge\n0.000000 0.132053 0.098389 Ge\n0.000000 0.867947 0.901611 Ge\n0.250290 0.597663 0.242539 Ru\n0.250290 0.402337 0.757461 Ru\n0.749710 0.097663 0.257461 Ru\n0.749710 0.902337 0.742539 Ru\n0.749710 0.402337 0.757461 Ru\n0.749710 0.597663 0.242539 Ru\n0.250290 0.902337 0.742539 Ru\n0.250290 0.097663 0.257461 Ru\n0.246517 0.500000 0.500000 Ru\n0.753483 0.000000 0.000000 Ru\n0.753483 0.500000 0.500000 Ru\n0.246517 0.000000 0.000000 Ru\n",
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"elements": [
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"Ru"
],
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