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{
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"results": [
{
"id": "mp-4316",
"created_at": "2022-09-04T14:40:12.473209Z",
"structure_string": "Sr1 Ni2 As2\n1.0\n-2.084745 2.084745 5.181526\n2.084745 -2.084745 5.181526\n2.084745 2.084745 -5.181526\nSr Ni As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.638980 0.638980 0.000000 As\n0.361019 0.361019 0.000000 As\n",
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"volume_molar": 10.849368315041982,
"formula_full": "Sr1 Ni2 As2",
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"spacegroup": 139
},
{
"id": "mp-728892",
"created_at": "2022-09-04T14:40:12.500271Z",
"structure_string": "Co4 H48 Br8 O48\n1.0\n10.813136 0.000000 0.000000\n0.000000 10.813136 0.000000\n0.000000 0.000000 10.813136\nCo H Br O\n4 48 8 48\ndirect\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.032073 0.580863 0.263910 H\n0.967927 0.080863 0.236090 H\n0.467927 0.419137 0.763910 H\n0.532073 0.919137 0.736090 H\n0.263910 0.032073 0.580863 H\n0.236090 0.967927 0.080863 H\n0.763910 0.467927 0.419137 H\n0.736090 0.532073 0.919137 H\n0.580863 0.263910 0.032073 H\n0.080863 0.236090 0.967927 H\n0.419137 0.763910 0.467927 H\n0.919137 0.736090 0.532073 H\n0.967927 0.419137 0.736090 H\n0.032073 0.919137 0.763910 H\n0.532073 0.580863 0.236090 H\n0.467927 0.080863 0.263910 H\n0.736090 0.967927 0.419137 H\n0.763910 0.032073 0.919137 H\n0.236090 0.532073 0.580863 H\n0.263910 0.467927 0.080863 H\n0.419137 0.736090 0.967927 H\n0.919137 0.763910 0.032073 H\n0.580863 0.236090 0.532073 H\n0.080863 0.263910 0.467927 H\n0.265489 0.433199 0.941638 H\n0.734511 0.933199 0.558362 H\n0.234511 0.566801 0.441638 H\n0.765489 0.066801 0.058362 H\n0.941638 0.265489 0.433199 H\n0.558362 0.734511 0.933199 H\n0.441638 0.234511 0.566801 H\n0.058362 0.765489 0.066801 H\n0.433199 0.941638 0.265489 H\n0.933199 0.558362 0.734511 H\n0.566801 0.441638 0.234511 H\n0.066801 0.058362 0.765489 H\n0.734511 0.566801 0.058362 H\n0.265489 0.066801 0.441638 H\n0.765489 0.433199 0.558362 H\n0.234511 0.933199 0.941638 H\n0.058362 0.734511 0.566801 H\n0.441638 0.265489 0.066801 H\n0.558362 0.765489 0.433199 H\n0.941638 0.234511 0.933199 H\n0.566801 0.058362 0.734511 H\n0.066801 0.441638 0.265489 H\n0.433199 0.558362 0.765489 H\n0.933199 0.941638 0.234511 H\n0.226371 0.773629 0.273629 Br\n0.773629 0.273629 0.226371 Br\n0.273629 0.226371 0.773629 Br\n0.726371 0.726371 0.726371 Br\n0.773629 0.226371 0.726371 Br\n0.226371 0.726371 0.773629 Br\n0.726371 0.773629 0.226371 Br\n0.273629 0.273629 0.273629 Br\n0.327097 0.646459 0.684891 O\n0.672903 0.146459 0.815109 O\n0.172903 0.353541 0.184891 O\n0.827097 0.853541 0.315109 O\n0.684891 0.327097 0.646459 O\n0.815109 0.672903 0.146459 O\n0.184891 0.172903 0.353541 O\n0.315109 0.827097 0.853541 O\n0.646459 0.684891 0.327097 O\n0.146459 0.815109 0.672903 O\n0.353541 0.184891 0.172903 O\n0.853541 0.315109 0.827097 O\n0.672903 0.353541 0.315109 O\n0.327097 0.853541 0.184891 O\n0.827097 0.646459 0.815109 O\n0.172903 0.146459 0.684891 O\n0.315109 0.672903 0.353541 O\n0.184891 0.327097 0.853541 O\n0.815109 0.827097 0.646459 O\n0.684891 0.172903 0.146459 O\n0.353541 0.315109 0.672903 O\n0.853541 0.184891 0.327097 O\n0.646459 0.815109 0.827097 O\n0.146459 0.684891 0.172903 O\n0.491593 0.498102 0.803535 O\n0.508407 0.998102 0.696465 O\n0.008407 0.501898 0.303535 O\n0.991593 0.001898 0.196465 O\n0.803535 0.491593 0.498102 O\n0.696465 0.508407 0.998102 O\n0.303535 0.008407 0.501898 O\n0.196465 0.991593 0.001898 O\n0.498102 0.803535 0.491593 O\n0.998102 0.696465 0.508407 O\n0.501898 0.303535 0.008407 O\n0.001898 0.196465 0.991593 O\n0.508407 0.501898 0.196465 O\n0.491593 0.001898 0.303535 O\n0.991593 0.498102 0.696465 O\n0.008407 0.998102 0.803535 O\n0.196465 0.508407 0.501898 O\n0.303535 0.491593 0.001898 O\n0.696465 0.991593 0.498102 O\n0.803535 0.008407 0.998102 O\n0.501898 0.196465 0.508407 O\n0.001898 0.303535 0.491593 O\n0.498102 0.696465 0.991593 O\n0.998102 0.803535 0.008407 O\n",
"nsites": 108,
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"elements": [
"Co",
"H",
"Br",
"O"
],
"chemical_system": "Br-Co-H-O",
"density": 2.2213609932239473,
"density_atomic": 0.08542180807702007,
"volume": 1264.3141421523462,
"volume_molar": 7.049886786018591,
"formula_full": "Co4 H48 Br8 O48",
"formula_reduced": "CoH12(BrO6)2",
"formula_anonymous": "AB2C12D12",
"energy": -551.66491511,
"energy_per_atom": -5.108008473240741,
"energy_above_hull": null,
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"energy_uncorrected": -512.13691511,
"band_gap": 3.5522,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.628000Z",
"spacegroup": 205
},
{
"id": "mp-865373",
"created_at": "2022-09-04T14:40:12.513837Z",
"structure_string": "Y2 Co2\n1.0\n6.939698 -1.954169 0.000000\n6.939698 1.954169 0.000000\n6.389418 0.000000 3.339689\nY Co\n2 2\ndirect\n0.912579 0.912579 0.912579 Y\n0.087421 0.087421 0.087421 Y\n0.332635 0.332635 0.332635 Co\n0.667365 0.667365 0.667365 Co\n",
"nsites": 4,
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"elements": [
"Y",
"Co"
],
"chemical_system": "Co-Y",
"density": 5.420377437912928,
"density_atomic": 0.04415920829943171,
"volume": 90.58133408726616,
"volume_molar": 13.637338602552573,
"formula_full": "Y2 Co2",
"formula_reduced": "YCo",
"formula_anonymous": "AB",
"energy": -27.93837983,
"energy_per_atom": -6.9845949575,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:46.083000Z",
"spacegroup": 166
},
{
"id": "mp-985670",
"created_at": "2022-09-04T14:40:12.561771Z",
"structure_string": "Sn4 H64 C16 N12 O48\n1.0\n8.100369 0.000000 0.000000\n0.000000 11.574910 0.000000\n0.000000 0.000000 16.085713\nSn H C N O\n4 64 16 12 48\ndirect\n0.542580 0.038255 0.240773 Sn\n0.042580 0.461745 0.759227 Sn\n0.457420 0.538255 0.259227 Sn\n0.957420 0.961745 0.740773 Sn\n0.488307 0.077601 0.010709 H\n0.988307 0.422399 0.989291 H\n0.511693 0.577601 0.489291 H\n0.011693 0.922399 0.510709 H\n0.405884 0.107590 0.924802 H\n0.905884 0.392410 0.075198 H\n0.594116 0.607590 0.575198 H\n0.094116 0.892410 0.424802 H\n0.157959 0.960399 0.165796 H\n0.657959 0.539601 0.834204 H\n0.842041 0.460399 0.334204 H\n0.342041 0.039601 0.665796 H\n0.963281 0.964898 0.168000 H\n0.463281 0.535102 0.832000 H\n0.036719 0.464898 0.332000 H\n0.536719 0.035102 0.668000 H\n0.961559 0.096062 0.420960 H\n0.461559 0.403938 0.579040 H\n0.038441 0.596062 0.079040 H\n0.538441 0.903938 0.920960 H\n0.024785 0.233810 0.405001 H\n0.524785 0.266190 0.594999 H\n0.975215 0.733810 0.094999 H\n0.475215 0.766190 0.905001 H\n0.833746 0.207482 0.444609 H\n0.333746 0.292517 0.555391 H\n0.166254 0.707483 0.055391 H\n0.666254 0.792517 0.944609 H\n0.869053 0.176720 0.344943 H\n0.369053 0.323280 0.655057 H\n0.130947 0.676720 0.155057 H\n0.630947 0.823280 0.844943 H\n0.101248 0.285667 0.158811 H\n0.601248 0.214333 0.841189 H\n0.898752 0.785667 0.341189 H\n0.398752 0.714333 0.658811 H\n0.269661 0.204924 0.171808 H\n0.769661 0.295076 0.828192 H\n0.730339 0.704924 0.328192 H\n0.230339 0.795076 0.671808 H\n0.292495 0.346101 0.140379 H\n0.792495 0.153899 0.859621 H\n0.707505 0.846101 0.359621 H\n0.207505 0.653899 0.640379 H\n0.206704 0.248152 0.073023 H\n0.706704 0.251848 0.926977 H\n0.793296 0.748152 0.426977 H\n0.293296 0.751848 0.573023 H\n0.257647 0.022612 0.467869 H\n0.757647 0.477388 0.532131 H\n0.742353 0.522612 0.032131 H\n0.242353 0.977388 0.967869 H\n0.424838 0.051772 0.525127 H\n0.924838 0.448228 0.474873 H\n0.575162 0.551772 0.974873 H\n0.075162 0.948228 0.025127 H\n0.450785 0.021866 0.419734 H\n0.950785 0.478134 0.580266 H\n0.549215 0.521866 0.080266 H\n0.049215 0.978134 0.919734 H\n0.358281 0.147619 0.451734 H\n0.858281 0.352381 0.548266 H\n0.641719 0.647619 0.048266 H\n0.141719 0.852381 0.951734 H\n0.775776 0.228653 0.188226 C\n0.275776 0.271347 0.811774 C\n0.224224 0.728653 0.311774 C\n0.724224 0.771347 0.688226 C\n0.676226 0.205826 0.107463 C\n0.176226 0.294174 0.892537 C\n0.323774 0.705826 0.392537 C\n0.823774 0.794174 0.607463 C\n0.482559 0.847004 0.122175 C\n0.982559 0.652996 0.877825 C\n0.517441 0.347004 0.377825 C\n0.017441 0.152996 0.622175 C\n0.673808 0.855370 0.128627 C\n0.173808 0.644630 0.871373 C\n0.326192 0.355370 0.371373 C\n0.826192 0.144630 0.628627 C\n0.923014 0.178706 0.403701 N\n0.423014 0.321294 0.596299 N\n0.076986 0.678706 0.096299 N\n0.576986 0.821294 0.903701 N\n0.218062 0.271133 0.135033 N\n0.718062 0.228867 0.864967 N\n0.781938 0.771133 0.364967 N\n0.281938 0.728867 0.635033 N\n0.373460 0.061250 0.466205 N\n0.873460 0.438750 0.533795 N\n0.626540 0.561250 0.033795 N\n0.126540 0.938750 0.966205 N\n0.571026 0.963693 0.350218 O\n0.071026 0.536307 0.649782 O\n0.428974 0.463693 0.149782 O\n0.928974 0.036307 0.850218 O\n0.738099 0.165222 0.252331 O\n0.238099 0.334778 0.747669 O\n0.261901 0.665222 0.247669 O\n0.761901 0.834778 0.752331 O\n0.566028 0.124825 0.112663 O\n0.066028 0.375175 0.887337 O\n0.433972 0.624825 0.387337 O\n0.933972 0.875175 0.612663 O\n0.885544 0.303291 0.188152 O\n0.385544 0.196709 0.811848 O\n0.114456 0.803291 0.311848 O\n0.614456 0.696709 0.688152 O\n0.710038 0.263970 0.044924 O\n0.210038 0.236030 0.955076 O\n0.289962 0.763970 0.455076 O\n0.789962 0.736030 0.544924 O\n0.348170 0.141990 0.260386 O\n0.848170 0.358010 0.739614 O\n0.651830 0.641990 0.239614 O\n0.151830 0.858010 0.760386 O\n0.399931 0.914771 0.172043 O\n0.899931 0.585229 0.827957 O\n0.600069 0.414771 0.327957 O\n0.100069 0.085229 0.672043 O\n0.731078 0.928358 0.182505 O\n0.231078 0.571642 0.817495 O\n0.268922 0.428358 0.317495 O\n0.768922 0.071642 0.682505 O\n0.420925 0.779929 0.071608 O\n0.920925 0.720071 0.928392 O\n0.579075 0.279929 0.428392 O\n0.079075 0.220071 0.571608 O\n0.759124 0.794140 0.081873 O\n0.259124 0.705860 0.918127 O\n0.240876 0.294140 0.418127 O\n0.740876 0.205860 0.581873 O\n0.451398 0.042916 0.957542 O\n0.951398 0.457084 0.042458 O\n0.548602 0.542916 0.542458 O\n0.048602 0.957084 0.457542 O\n0.060651 0.990013 0.136506 O\n0.560651 0.509987 0.863494 O\n0.939349 0.490013 0.363494 O\n0.439349 0.009987 0.636506 O\n",
"nsites": 144,
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"elements": [
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"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Sn",
"density": 1.8359915553278563,
"density_atomic": 0.09547721676092456,
"volume": 1508.213214473739,
"volume_molar": 6.307411301147865,
"formula_full": "Sn4 H64 C16 N12 O48",
"formula_reduced": "SnH16C4(NO4)3",
"formula_anonymous": "AB3C4D12E16",
"energy": -876.01330151,
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"updated_at": "2021-11-28T01:34:50.737000Z",
"spacegroup": 19
},
{
"id": "mp-28740",
"created_at": "2022-09-04T14:40:12.566949Z",
"structure_string": "Sr2 Ti22 O40\n1.0\n7.184002 0.000000 0.000000\n-1.829868 7.486196 0.000000\n-0.633531 -0.222927 13.263191\nSr Ti O\n2 22 40\ndirect\n0.461381 0.812417 0.761153 Sr\n0.538619 0.187583 0.238847 Sr\n0.034735 0.430913 0.708450 Ti\n0.697155 0.796545 0.415886 Ti\n0.681940 0.921729 0.998541 Ti\n0.355282 0.635276 0.286570 Ti\n0.678318 0.066512 0.563016 Ti\n0.321682 0.933488 0.436984 Ti\n0.994078 0.704226 0.873566 Ti\n0.981875 0.792792 0.632862 Ti\n0.323690 0.579144 0.512006 Ti\n0.302845 0.203455 0.584114 Ti\n0.336695 0.432624 0.930134 Ti\n0.008517 0.929237 0.203322 Ti\n0.318321 0.711795 0.082956 Ti\n0.663305 0.567376 0.069866 Ti\n0.965265 0.569087 0.291550 Ti\n0.318060 0.078271 0.001459 Ti\n0.676310 0.420856 0.487994 Ti\n0.991483 0.070763 0.796678 Ti\n0.681679 0.288205 0.917044 Ti\n0.005922 0.295774 0.126434 Ti\n0.644718 0.364724 0.713430 Ti\n0.018125 0.207208 0.367138 Ti\n0.502771 0.317988 0.033241 O\n0.850324 0.597452 0.732036 O\n0.877655 0.116761 0.233427 O\n0.841305 0.263626 0.799359 O\n0.503176 0.821858 0.532147 O\n0.832741 0.818828 0.096796 O\n0.515253 0.045333 0.904586 O\n0.495066 0.594792 0.174937 O\n0.849188 0.766617 0.305390 O\n0.489422 0.452880 0.603210 O\n0.174656 0.669958 0.404672 O\n0.168927 0.824966 0.976767 O\n0.149676 0.402548 0.267964 O\n0.826967 0.535250 0.952184 O\n0.833997 0.046199 0.447143 O\n0.831073 0.175034 0.023233 O\n0.173033 0.464750 0.047816 O\n0.496824 0.178142 0.467853 O\n0.504934 0.405208 0.825063 O\n0.497229 0.682012 0.966759 O\n0.158695 0.736374 0.200641 O\n0.150812 0.233383 0.694610 O\n0.830700 0.448537 0.167502 O\n0.175821 0.044170 0.333381 O\n0.175671 0.622887 0.627164 O\n0.166003 0.953801 0.552857 O\n0.510578 0.547120 0.396790 O\n0.824329 0.377113 0.372836 O\n0.824179 0.955830 0.666619 O\n0.823018 0.671861 0.520610 O\n0.175410 0.116698 0.124414 O\n0.167259 0.181172 0.903204 O\n0.484747 0.954667 0.095414 O\n0.122345 0.883239 0.766573 O\n0.825344 0.330042 0.595328 O\n0.495622 0.879057 0.332189 O\n0.176982 0.328139 0.479390 O\n0.824590 0.883302 0.875586 O\n0.504378 0.120943 0.667811 O\n0.169300 0.551463 0.832498 O\n",
"nsites": 64,
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"elements": [
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"density": 4.349283576344603,
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"volume": 713.3056463854512,
"volume_molar": 6.711917199118706,
"formula_full": "Sr2 Ti22 O40",
"formula_reduced": "SrTi11O20",
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"energy": -594.42540637,
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"updated_at": "2021-11-28T01:34:48.118000Z",
"spacegroup": 2
},
{
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