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"results": [
{
"id": "mp-1197819",
"created_at": "2022-09-04T14:40:25.702082Z",
"structure_string": "Be12 H168 N52 Cl12 O12\n1.0\n11.954696 0.000000 0.000000\n0.000000 10.967124 0.000000\n-8.041008 0.000000 19.642562\nBe H N Cl O\n12 168 52 12 12\ndirect\n0.897461 0.996696 0.103730 Be\n0.897461 0.503304 0.603730 Be\n0.102539 0.003304 0.896270 Be\n0.102539 0.496696 0.396270 Be\n0.902940 0.787421 0.023984 Be\n0.902940 0.712579 0.523984 Be\n0.097060 0.212579 0.976016 Be\n0.097060 0.287421 0.476016 Be\n0.750186 0.990400 0.962671 Be\n0.750186 0.509600 0.462671 Be\n0.249814 0.009600 0.037329 Be\n0.249814 0.490400 0.537329 Be\n0.083172 0.072067 0.191813 H\n0.083172 0.427933 0.691813 H\n0.916828 0.927933 0.808187 H\n0.916828 0.572067 0.308187 H\n0.993086 0.184996 0.149705 H\n0.993086 0.315004 0.649705 H\n0.006914 0.815004 0.850295 H\n0.006914 0.684996 0.350295 H\n0.064482 0.103760 0.112573 H\n0.064482 0.396240 0.612573 H\n0.935518 0.896240 0.887427 H\n0.935518 0.603760 0.387427 H\n0.767915 0.053636 0.162955 H\n0.767915 0.446364 0.662955 H\n0.232085 0.946364 0.837045 H\n0.232085 0.553636 0.337045 H\n0.865702 0.952128 0.207543 H\n0.865702 0.547872 0.707543 H\n0.134298 0.047872 0.792457 H\n0.134298 0.452128 0.292457 H\n0.748869 0.910321 0.138958 H\n0.748869 0.589679 0.638958 H\n0.251131 0.089679 0.861042 H\n0.251131 0.410321 0.361042 H\n0.999865 0.670555 0.964233 H\n0.999865 0.829445 0.464233 H\n0.000135 0.329445 0.035767 H\n0.000135 0.170555 0.535767 H\n0.091309 0.681650 0.045796 H\n0.091309 0.818350 0.545796 H\n0.908691 0.318350 0.954204 H\n0.908691 0.181650 0.454204 H\n0.069498 0.798626 0.994205 H\n0.069498 0.701374 0.494205 H\n0.930502 0.201374 0.005795 H\n0.930502 0.298626 0.505795 H\n0.760772 0.690173 0.058561 H\n0.760772 0.809827 0.558561 H\n0.239228 0.309827 0.941439 H\n0.239228 0.190173 0.441439 H\n0.768577 0.612641 0.995275 H\n0.768577 0.887359 0.495275 H\n0.231423 0.387359 0.004725 H\n0.231423 0.112641 0.504725 H\n0.875483 0.595483 0.071564 H\n0.875483 0.904517 0.571564 H\n0.124517 0.404517 0.928436 H\n0.124517 0.095483 0.428436 H\n0.675504 0.063134 0.849574 H\n0.675504 0.436866 0.349574 H\n0.324496 0.936866 0.150426 H\n0.324496 0.563134 0.650426 H\n0.730965 0.176587 0.903903 H\n0.730965 0.323413 0.403903 H\n0.269035 0.823413 0.096097 H\n0.269035 0.676587 0.596097 H\n0.825510 0.087101 0.888272 H\n0.825510 0.412899 0.388272 H\n0.174490 0.912899 0.111728 H\n0.174490 0.587101 0.611728 H\n0.588894 0.904783 0.986614 H\n0.588894 0.595217 0.486614 H\n0.411106 0.095217 0.013386 H\n0.411106 0.404783 0.513386 H\n0.543945 0.034669 0.944274 H\n0.543945 0.465331 0.444274 H\n0.456055 0.965331 0.055726 H\n0.456055 0.534669 0.555726 H\n0.549883 0.909628 0.903742 H\n0.549883 0.590372 0.403742 H\n0.450117 0.090372 0.096258 H\n0.450117 0.409628 0.596258 H\n0.994275 0.823905 0.135124 H\n0.994275 0.676095 0.635124 H\n0.005725 0.176095 0.864876 H\n0.005725 0.323905 0.364876 H\n0.780868 0.823426 0.915221 H\n0.780868 0.676574 0.415221 H\n0.219132 0.176574 0.084779 H\n0.219132 0.323426 0.584779 H\n0.773561 0.137125 0.039970 H\n0.773561 0.362875 0.539970 H\n0.226439 0.862875 0.960030 H\n0.226439 0.637125 0.460030 H\n0.848377 0.247440 0.267415 H\n0.848377 0.252560 0.767415 H\n0.151623 0.752560 0.732585 H\n0.151623 0.747440 0.232585 H\n0.969496 0.281281 0.252315 H\n0.969496 0.218719 0.752315 H\n0.030504 0.718719 0.747685 H\n0.030504 0.781281 0.247685 H\n0.967174 0.157428 0.296992 H\n0.967174 0.342572 0.796992 H\n0.032826 0.842572 0.703008 H\n0.032826 0.657428 0.203008 H\n0.255702 0.323060 0.169659 H\n0.255702 0.176940 0.669659 H\n0.744298 0.676940 0.830341 H\n0.744298 0.823060 0.330341 H\n0.380837 0.247551 0.177196 H\n0.380837 0.252449 0.677196 H\n0.619163 0.752449 0.822804 H\n0.619163 0.747551 0.322804 H\n0.278098 0.184956 0.201873 H\n0.278098 0.315044 0.701873 H\n0.721902 0.815044 0.798127 H\n0.721902 0.684956 0.298127 H\n0.679769 0.262579 0.091455 H\n0.679769 0.237421 0.591455 H\n0.320231 0.737421 0.908545 H\n0.320231 0.762579 0.408545 H\n0.639569 0.294147 0.009853 H\n0.639569 0.205853 0.509853 H\n0.360431 0.705853 0.990147 H\n0.360431 0.794147 0.490147 H\n0.773879 0.337792 0.065746 H\n0.773879 0.162208 0.565746 H\n0.226121 0.662208 0.934254 H\n0.226121 0.837792 0.434254 H\n0.292226 0.643764 0.171324 H\n0.292226 0.856236 0.671324 H\n0.707774 0.356236 0.828676 H\n0.707774 0.143764 0.328676 H\n0.295010 0.554039 0.109550 H\n0.295010 0.945961 0.609550 H\n0.704990 0.445961 0.890450 H\n0.704990 0.054039 0.390450 H\n0.183046 0.545563 0.136834 H\n0.183046 0.954437 0.636834 H\n0.816954 0.454437 0.863166 H\n0.816954 0.045563 0.363166 H\n0.275765 0.095611 0.316896 H\n0.275765 0.404389 0.816896 H\n0.724235 0.904389 0.683104 H\n0.724235 0.595611 0.183104 H\n0.163524 0.003135 0.307697 H\n0.163524 0.496865 0.807697 H\n0.836476 0.996865 0.692303 H\n0.836476 0.503135 0.192303 H\n0.274630 0.956285 0.287546 H\n0.274630 0.543715 0.787546 H\n0.725370 0.043715 0.712454 H\n0.725370 0.456285 0.212454 H\n0.563030 0.591084 0.974852 H\n0.563030 0.908916 0.474852 H\n0.436970 0.408916 0.025148 H\n0.436970 0.091084 0.525148 H\n0.519169 0.472791 0.924252 H\n0.519169 0.027209 0.424252 H\n0.480831 0.527209 0.075748 H\n0.480831 0.972791 0.575748 H\n0.512410 0.610489 0.892748 H\n0.512410 0.889511 0.392748 H\n0.487590 0.389511 0.107252 H\n0.487590 0.110489 0.607252 H\n0.557193 0.965334 0.743656 H\n0.557193 0.534666 0.243656 H\n0.442807 0.034666 0.256344 H\n0.442807 0.465334 0.756344 H\n0.457007 0.987191 0.777306 H\n0.457007 0.512809 0.277306 H\n0.542993 0.012809 0.222694 H\n0.542993 0.487191 0.722694 H\n0.512829 0.104888 0.748241 H\n0.512829 0.395112 0.248241 H\n0.487171 0.895112 0.251759 H\n0.487171 0.604888 0.751759 H\n0.018811 0.097257 0.144819 N\n0.018811 0.402743 0.644819 N\n0.981189 0.902743 0.855181 N\n0.981189 0.597257 0.355181 N\n0.814488 0.977342 0.158507 N\n0.814488 0.522658 0.658507 N\n0.185512 0.022658 0.841493 N\n0.185512 0.477342 0.341493 N\n0.025185 0.726770 0.006042 N\n0.025185 0.773230 0.506042 N\n0.974815 0.273230 0.993958 N\n0.974815 0.226770 0.493958 N\n0.822144 0.659467 0.038250 N\n0.822144 0.840533 0.538250 N\n0.177856 0.340533 0.961750 N\n0.177856 0.159467 0.461750 N\n0.745438 0.087200 0.895424 N\n0.745438 0.412800 0.395424 N\n0.254562 0.912800 0.104576 N\n0.254562 0.587200 0.604576 N\n0.595315 0.957442 0.947822 N\n0.595315 0.542558 0.447822 N\n0.404685 0.042558 0.052178 N\n0.404685 0.457442 0.552178 N\n0.941214 0.247072 0.288606 N\n0.941214 0.252928 0.788606 N\n0.058786 0.752928 0.711394 N\n0.058786 0.747072 0.211394 N\n0.289888 0.239273 0.165686 N\n0.289888 0.260727 0.665686 N\n0.710112 0.760727 0.834314 N\n0.710112 0.739273 0.334314 N\n0.711544 0.269211 0.052746 N\n0.711544 0.230789 0.552746 N\n0.288456 0.730789 0.947254 N\n0.288456 0.769211 0.447254 N\n0.238843 0.605166 0.125647 N\n0.238843 0.894834 0.625647 N\n0.761157 0.394834 0.874353 N\n0.761157 0.105166 0.374353 N\n0.221176 0.030945 0.284895 N\n0.221176 0.469055 0.784895 N\n0.778824 0.969055 0.715105 N\n0.778824 0.530945 0.215105 N\n0.565126 0.553342 0.930998 N\n0.565126 0.946658 0.430998 N\n0.434874 0.446658 0.069002 N\n0.434874 0.053342 0.569002 N\n0.533180 0.023821 0.773834 N\n0.533180 0.476179 0.273834 N\n0.466820 0.976179 0.226166 N\n0.466820 0.523821 0.726166 N\n0.403038 0.270756 0.422306 Cl\n0.403038 0.229244 0.922306 Cl\n0.596962 0.729244 0.577694 Cl\n0.596962 0.770756 0.077694 Cl\n0.003871 0.426900 0.150917 Cl\n0.003871 0.073100 0.650917 Cl\n0.996129 0.573100 0.849083 Cl\n0.996129 0.926900 0.349083 Cl\n0.380378 0.776578 0.809246 Cl\n0.380378 0.723422 0.309246 Cl\n0.619622 0.223422 0.190754 Cl\n0.619622 0.276578 0.690754 Cl\n0.952949 0.870342 0.091225 O\n0.952949 0.629658 0.591225 O\n0.047051 0.129658 0.908775 O\n0.047051 0.370342 0.408775 O\n0.821030 0.867437 0.959754 O\n0.821030 0.632563 0.459754 O\n0.178970 0.132563 0.040246 O\n0.178970 0.367437 0.540246 O\n0.814980 0.059640 0.033564 O\n0.814980 0.440360 0.533564 O\n0.185020 0.940360 0.966436 O\n0.185020 0.559640 0.466436 O\n",
"nsites": 256,
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"elements": [
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"N",
"Cl",
"O"
],
"chemical_system": "Be-Cl-H-N-O",
"density": 1.046663404806189,
"density_atomic": 0.09940552928453439,
"volume": 2575.3094605757383,
"volume_molar": 6.05815471568233,
"formula_full": "Be12 H168 N52 Cl12 O12",
"formula_reduced": "Be3H42N13(ClO)3",
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"energy": -1329.55627234,
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"updated_at": "2021-11-28T01:35:02.403000Z",
"spacegroup": 14
},
{
"id": "mp-1235138",
"created_at": "2022-09-04T14:40:25.704526Z",
"structure_string": "Rb2 Li1 Pr2 W4 O16\n1.0\n4.213492 5.311504 -3.495893\n4.582281 -5.675146 -3.601560\n0.132766 -0.075423 -7.593402\nRb Li Pr W O\n2 1 2 4 16\ndirect\n0.751267 0.150024 0.803600 Rb\n0.225414 0.845342 0.229749 Rb\n0.010490 0.473913 0.370032 Li\n0.245035 0.794265 0.745147 Pr\n0.762065 0.206065 0.263465 Pr\n0.291739 0.320773 0.699436 W\n0.692795 0.681858 0.293028 W\n0.694933 0.682547 0.788110 W\n0.318145 0.304679 0.198858 W\n0.364778 0.265792 0.933031 O\n0.629967 0.735221 0.064422 O\n0.764563 0.616104 0.558865 O\n0.235928 0.384164 0.446888 O\n0.624298 0.910079 0.642745 O\n0.382208 0.079664 0.358821 O\n0.040365 0.346856 0.874923 O\n0.957952 0.654900 0.136213 O\n0.403599 0.621866 0.540180 O\n0.599461 0.386210 0.459334 O\n0.376227 0.587624 0.973948 O\n0.641153 0.415658 0.020875 O\n0.249090 0.066346 0.788234 O\n0.751347 0.931038 0.216414 O\n0.959134 0.770935 0.694544 O\n0.028048 0.259744 0.315802 O\n",
"nsites": 25,
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"W",
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],
"chemical_system": "Li-O-Pr-Rb-W",
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"density_atomic": 0.06919860079464406,
"volume": 361.2789812642424,
"volume_molar": 8.702691515210683,
"formula_full": "Rb2 Li1 Pr2 W4 O16",
"formula_reduced": "Rb2LiPr2(WO4)4",
"formula_anonymous": "AB2C2D4E16",
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"spacegroup": 1
},
{
"id": "mp-1184546",
"created_at": "2022-09-04T14:40:54.392002Z",
"structure_string": "Ho1 B1 O3\n1.0\n3.472834 0.000000 0.000000\n0.000000 3.472834 0.000000\n0.000000 0.000000 3.472834\nHo B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density": 8.870328944168055,
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"volume": 41.8843783630594,
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"formula_full": "Ho1 B1 O3",
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"formula_anonymous": "ABC3",
"energy": -39.55089954,
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"updated_at": "2021-11-28T01:35:01.091000Z",
"spacegroup": 221
},
{
"id": "mp-763968",
"created_at": "2022-09-04T14:40:25.691523Z",
"structure_string": "Li4 V3 Ni3 Te2 O16\n1.0\n5.881938 0.000000 0.000000\n-2.936121 5.246706 0.000000\n-0.026286 -0.062427 10.229523\nLi V Ni Te O\n4 3 3 2 16\ndirect\n0.658815 0.316351 0.095149 Li\n0.005717 0.013516 0.014777 Li\n0.999809 0.002322 0.504609 Li\n0.338917 0.670087 0.595765 Li\n0.841029 0.196635 0.779571 V\n0.341427 0.185249 0.778075 V\n0.179091 0.358997 0.265863 V\n0.831230 0.668584 0.794876 Ni\n0.658538 0.828138 0.284510 Ni\n0.169962 0.828479 0.284924 Ni\n0.670814 0.338894 0.485384 Te\n0.353940 0.707655 0.003775 Te\n0.836191 0.167570 0.395690 O\n0.527137 0.025066 0.680274 O\n0.670217 0.315239 0.892437 O\n0.992858 0.003514 0.692468 O\n0.013771 0.027489 0.199662 O\n0.332109 0.167319 0.396989 O\n0.985791 0.470380 0.682075 O\n0.484154 0.468440 0.685434 O\n0.133039 0.288747 0.889361 O\n0.836765 0.673442 0.401645 O\n0.468243 0.485791 0.168791 O\n0.016306 0.485837 0.169846 O\n0.311856 0.622827 0.389668 O\n0.682978 0.857568 0.908497 O\n0.479098 0.959388 0.146995 O\n0.180496 0.866478 0.905051 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.564947260609245,
"density_atomic": 0.0886942522462729,
"volume": 315.69125722210043,
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"formula_full": "Li4 V3 Ni3 Te2 O16",
"formula_reduced": "Li4V3Ni3(TeO8)2",
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"energy": -192.69838389,
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"updated_at": "2021-11-28T01:34:54.291000Z",
"spacegroup": 1
},
{
"id": "mp-1184275",
"created_at": "2022-09-04T14:40:25.693909Z",
"structure_string": "Eu3 Mg1\n1.0\n5.271344 0.000000 0.000000\n0.000000 5.271344 0.000000\n0.000000 0.000000 5.271344\nEu Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Eu\n0.500000 0.000000 0.500000 Eu\n0.000000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
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],
"chemical_system": "Eu-Mg",
"density": 5.443828868607545,
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"volume": 146.47519189339988,
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"formula_full": "Eu3 Mg1",
"formula_reduced": "Eu3Mg",
"formula_anonymous": "AB3",
"energy": -32.41112698,
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"energy_uncorrected": -32.41112698,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:58.179000Z",
"spacegroup": 221
},
{
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