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{
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"results": [
{
"id": "mp-1211249",
"created_at": "2022-09-04T14:46:52.718436Z",
"structure_string": "K2 Tb2 C4 O12\n1.0\n4.804755 4.296492 0.000000\n-4.804755 4.296492 0.000000\n0.000000 2.498184 6.521692\nK Tb C O\n2 2 4 12\ndirect\n0.620153 0.379847 0.750000 K\n0.379847 0.620153 0.250000 K\n0.096175 0.903825 0.750000 Tb\n0.903825 0.096175 0.250000 Tb\n0.645479 0.889597 0.758040 C\n0.354521 0.110403 0.241960 C\n0.110403 0.354521 0.741960 C\n0.889597 0.645479 0.258040 C\n0.443955 0.895604 0.779678 O\n0.556045 0.104396 0.220322 O\n0.104396 0.556045 0.720322 O\n0.895604 0.443955 0.279678 O\n0.714346 0.749209 0.883106 O\n0.285654 0.250791 0.116894 O\n0.250791 0.285654 0.616894 O\n0.749209 0.714346 0.383106 O\n0.796472 0.033232 0.608642 O\n0.203528 0.966768 0.391358 O\n0.966768 0.203528 0.891358 O\n0.033232 0.796472 0.108642 O\n",
"nsites": 20,
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"elements": [
"K",
"Tb",
"C",
"O"
],
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"volume": 269.2622900231218,
"volume_molar": 8.107677059395916,
"formula_full": "K2 Tb2 C4 O12",
"formula_reduced": "KTb(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -159.28743498,
"energy_per_atom": -7.964371749,
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"total_magnetization": 8.42e-05,
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"updated_at": "2021-11-28T01:37:40.834000Z",
"spacegroup": 15
},
{
"id": "mp-563025",
"created_at": "2022-09-04T14:46:52.750202Z",
"structure_string": "Na6 Pb1 O5\n1.0\n-3.914278 3.914278 3.011047\n3.914278 -3.914278 3.011047\n3.914278 3.914278 -3.011047\nNa Pb O\n6 1 5\ndirect\n0.699946 0.699946 0.408455 Na\n0.699946 0.291491 0.000000 Na\n0.291491 0.699946 0.000000 Na\n0.752155 0.252155 0.500000 Na\n0.291491 0.291491 0.591545 Na\n0.252155 0.752155 0.500000 Na\n0.059197 0.059197 0.000000 Pb\n0.000673 0.279218 0.278544 O\n0.420926 0.420926 0.000000 O\n0.722129 0.000673 0.721456 O\n0.000673 0.722129 0.721456 O\n0.279218 0.000673 0.278544 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Pb",
"O"
],
"chemical_system": "Na-O-Pb",
"density": 3.8255662491384568,
"density_atomic": 0.06502799840035785,
"volume": 184.53589677048961,
"volume_molar": 9.260842880205983,
"formula_full": "Na6 Pb1 O5",
"formula_reduced": "Na6PbO5",
"formula_anonymous": "AB5C6",
"energy": -54.82351168000001,
"energy_per_atom": -4.568625973333334,
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"energy_uncorrected": -51.38851167999999,
"band_gap": 1.0556,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.129000Z",
"spacegroup": 107
},
{
"id": "mp-1195064",
"created_at": "2022-09-04T14:46:53.736482Z",
"structure_string": "Sn8 H88 S24 N16 O12\n1.0\n8.790863 0.000000 0.000000\n0.000000 8.790863 0.000000\n0.000000 0.000000 23.428086\nSn H S N O\n8 88 24 16 12\ndirect\n0.024804 0.022956 0.427536 Sn\n0.975196 0.977044 0.927536 Sn\n0.522956 0.475196 0.177536 Sn\n0.477044 0.524804 0.677536 Sn\n0.977044 0.975196 0.072464 Sn\n0.022956 0.024804 0.572464 Sn\n0.475196 0.522956 0.822464 Sn\n0.524804 0.477044 0.322464 Sn\n0.560929 0.955516 0.287821 H\n0.439071 0.044484 0.787821 H\n0.455516 0.939071 0.037821 H\n0.544484 0.060929 0.537821 H\n0.044484 0.439071 0.212179 H\n0.955516 0.560929 0.712179 H\n0.939071 0.455516 0.962179 H\n0.060929 0.544484 0.462179 H\n0.306852 0.152040 0.272016 H\n0.693148 0.847960 0.772016 H\n0.652040 0.193148 0.022016 H\n0.347960 0.806852 0.522016 H\n0.847960 0.693148 0.227984 H\n0.152040 0.306852 0.727984 H\n0.193148 0.652040 0.977984 H\n0.806852 0.347960 0.477984 H\n0.595048 0.846825 0.346900 H\n0.404952 0.153175 0.846900 H\n0.346825 0.904952 0.096900 H\n0.653175 0.095048 0.596900 H\n0.153175 0.404952 0.153100 H\n0.846825 0.595048 0.653100 H\n0.904952 0.346825 0.903100 H\n0.095048 0.653175 0.403100 H\n0.160592 0.068810 0.236796 H\n0.839408 0.931190 0.736796 H\n0.568810 0.339408 0.986796 H\n0.431190 0.660592 0.486796 H\n0.931190 0.839408 0.263204 H\n0.068810 0.160592 0.763204 H\n0.339408 0.568810 0.013204 H\n0.660592 0.431190 0.513204 H\n0.637207 0.035920 0.347363 H\n0.362793 0.964080 0.847363 H\n0.535920 0.862793 0.097363 H\n0.464080 0.137207 0.597363 H\n0.964080 0.362793 0.152637 H\n0.035920 0.637207 0.652637 H\n0.862793 0.535920 0.902637 H\n0.137207 0.464080 0.402637 H\n0.977979 0.361889 0.306932 H\n0.022021 0.638111 0.806932 H\n0.861889 0.522021 0.056932 H\n0.138111 0.477979 0.556932 H\n0.638111 0.022021 0.193068 H\n0.361889 0.977979 0.693068 H\n0.522021 0.861889 0.943068 H\n0.477979 0.138111 0.443068 H\n0.918435 0.095425 0.284000 H\n0.081565 0.904575 0.784000 H\n0.595425 0.581565 0.034000 H\n0.404575 0.418435 0.534000 H\n0.904575 0.081565 0.216000 H\n0.095425 0.918435 0.716000 H\n0.581565 0.595425 0.966000 H\n0.418435 0.404575 0.466000 H\n0.344463 0.004907 0.227749 H\n0.655537 0.995093 0.727749 H\n0.504907 0.155537 0.977749 H\n0.495093 0.844463 0.477749 H\n0.995093 0.655537 0.272251 H\n0.004907 0.344463 0.772251 H\n0.155537 0.504907 0.022251 H\n0.844463 0.495093 0.522251 H\n0.296994 0.172941 0.199483 H\n0.703006 0.827059 0.699483 H\n0.672941 0.203006 0.949483 H\n0.327059 0.796994 0.449483 H\n0.827059 0.703006 0.300517 H\n0.172941 0.296994 0.800517 H\n0.203006 0.672941 0.050517 H\n0.796994 0.327059 0.550517 H\n0.451587 0.976537 0.348005 H\n0.548413 0.023463 0.848005 H\n0.476537 0.048413 0.098005 H\n0.523463 0.951587 0.598005 H\n0.023463 0.548413 0.151995 H\n0.976537 0.451587 0.651995 H\n0.048413 0.476537 0.901995 H\n0.951587 0.523463 0.401995 H\n0.150842 0.408219 0.304954 H\n0.849158 0.591781 0.804954 H\n0.908219 0.349158 0.054954 H\n0.091781 0.650842 0.554954 H\n0.591781 0.849158 0.195046 H\n0.408219 0.150842 0.695046 H\n0.349158 0.908219 0.945046 H\n0.650842 0.091781 0.445046 H\n0.168651 0.168651 0.500000 S\n0.831349 0.831349 0.000000 S\n0.668651 0.331349 0.250000 S\n0.331349 0.668651 0.750000 S\n0.877993 0.877993 0.500000 S\n0.122007 0.122007 0.000000 S\n0.377993 0.622007 0.250000 S\n0.622007 0.377993 0.750000 S\n0.849192 0.184686 0.378539 S\n0.150808 0.815314 0.878539 S\n0.684686 0.650808 0.128539 S\n0.315314 0.349192 0.628539 S\n0.815314 0.150808 0.121461 S\n0.184686 0.849192 0.621461 S\n0.650808 0.684686 0.871461 S\n0.349192 0.315314 0.371461 S\n0.191042 0.862516 0.374769 S\n0.808958 0.137484 0.874769 S\n0.362516 0.308958 0.124769 S\n0.637484 0.691042 0.624769 S\n0.137484 0.808958 0.125231 S\n0.862516 0.191042 0.625231 S\n0.308958 0.362516 0.875231 S\n0.691042 0.637484 0.375231 S\n0.559849 0.955577 0.332317 N\n0.440151 0.044423 0.832317 N\n0.455577 0.940151 0.082317 N\n0.544423 0.059849 0.582317 N\n0.044423 0.440151 0.167683 N\n0.955577 0.559849 0.667683 N\n0.940151 0.455577 0.917683 N\n0.059849 0.544423 0.417683 N\n0.275622 0.098652 0.234402 N\n0.724378 0.901348 0.734402 N\n0.598652 0.224378 0.984402 N\n0.401348 0.775622 0.484402 N\n0.901348 0.724378 0.265598 N\n0.098652 0.275622 0.765598 N\n0.224378 0.598652 0.015598 N\n0.775622 0.401348 0.515598 N\n0.958752 0.041248 0.250000 O\n0.041248 0.958752 0.750000 O\n0.541248 0.541248 0.000000 O\n0.458752 0.458752 0.500000 O\n0.050510 0.430893 0.287874 O\n0.949490 0.569107 0.787874 O\n0.930893 0.449490 0.037874 O\n0.069107 0.550510 0.537874 O\n0.569107 0.949490 0.212126 O\n0.430893 0.050510 0.712126 O\n0.449490 0.930893 0.962126 O\n0.550510 0.069107 0.462126 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sn",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S-Sn",
"density": 2.0398188839997986,
"density_atomic": 0.08174512871756597,
"volume": 1810.5054371049846,
"volume_molar": 7.366972019588881,
"formula_full": "Sn8 H88 S24 N16 O12",
"formula_reduced": "Sn2H22S6N4O3",
"formula_anonymous": "A2B3C4D6E22",
"energy": -727.66535125,
"energy_per_atom": -4.916657778716216,
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"updated_at": "2021-11-28T01:37:44.581000Z",
"spacegroup": 92
},
{
"id": "mp-658943",
"created_at": "2022-09-04T14:46:53.780509Z",
"structure_string": "Si8 H100 C40 N4\n1.0\n13.128778 0.000000 0.000000\n0.000000 9.084852 0.000000\n0.000000 4.542081 12.650059\nSi H C N\n8 100 40 4\ndirect\n0.915093 0.836136 0.220081 Si\n0.428946 0.898599 0.508533 Si\n0.069032 0.901095 0.010777 Si\n0.571756 0.092986 0.496279 Si\n0.926736 0.096839 0.994954 Si\n0.582312 0.829963 0.719376 Si\n0.078857 0.164847 0.784128 Si\n0.422077 0.164578 0.281243 Si\n0.152719 0.315772 0.935702 H\n0.606163 0.858810 0.939446 H\n0.392382 0.142963 0.056572 H\n0.512282 0.710117 0.438268 H\n0.491907 0.291334 0.562477 H\n0.761647 0.064610 0.510029 H\n0.919285 0.940008 0.775439 H\n0.810248 0.586661 0.400285 H\n0.840125 0.685608 0.066358 H\n0.790117 0.974682 0.920013 H\n0.741385 0.478947 0.338766 H\n0.248431 0.458625 0.858365 H\n0.724537 0.187337 0.381715 H\n0.009966 0.291816 0.055899 H\n0.519171 0.527961 0.688711 H\n0.340379 0.316557 0.435889 H\n0.988537 0.204959 0.498881 H\n0.760661 0.485013 0.840211 H\n0.911906 0.376230 0.964607 H\n0.981531 0.517413 0.191994 H\n0.272675 0.821175 0.617018 H\n0.470365 0.512513 0.172474 H\n0.080932 0.064143 0.228656 H\n0.158203 0.749111 0.404026 H\n0.410970 0.621781 0.531376 H\n0.241909 0.515009 0.163704 H\n0.933100 0.662391 0.461039 H\n0.404232 0.021882 0.869519 H\n0.265335 0.254130 0.883869 H\n0.258442 0.461044 0.357352 H\n0.010812 0.796378 0.497727 H\n0.667162 0.932535 0.727578 H\n0.350618 0.778997 0.764151 H\n0.110796 0.134281 0.561363 H\n0.426225 0.334656 0.041462 H\n0.877243 0.260736 0.097467 H\n0.746631 0.537563 0.641157 H\n0.021563 0.904859 0.699743 H\n0.226054 0.818538 0.122866 H\n0.907424 0.977213 0.636502 H\n0.853002 0.215374 0.734545 H\n0.975997 0.482547 0.327637 H\n0.830961 0.932454 0.226390 H\n0.235473 0.251216 0.381777 H\n0.844016 0.246419 0.602500 H\n0.493996 0.791063 0.000281 H\n0.332004 0.068743 0.270548 H\n0.657065 0.690273 0.563311 H\n0.737127 0.067486 0.010746 H\n0.886181 0.393893 0.266498 H\n0.414782 0.622397 0.850392 H\n0.891067 0.857734 0.437545 H\n0.588270 0.386605 0.463547 H\n0.415607 0.061573 0.729749 H\n0.114999 0.611649 0.735244 H\n0.656918 0.254030 0.095814 H\n0.651173 0.214902 0.233030 H\n0.715602 0.687448 0.310536 H\n0.571763 0.669221 0.959982 H\n0.088835 0.614960 0.033408 H\n0.578037 0.941015 0.270646 H\n0.784806 0.686141 0.816929 H\n0.288480 0.027700 0.579626 H\n0.775111 0.178597 0.882924 H\n0.283312 0.319687 0.683046 H\n0.528028 0.485774 0.825136 H\n0.086566 0.615049 0.357038 H\n0.018906 0.472104 0.809998 H\n0.172925 0.065596 0.772308 H\n0.309183 0.418503 0.092987 H\n0.257996 0.936583 0.986498 H\n0.242281 0.928167 0.487517 H\n0.730062 0.743108 0.121664 H\n0.977938 0.095521 0.299942 H\n0.986982 0.705181 0.943319 H\n0.384681 0.607968 0.237565 H\n0.909950 0.381891 0.648575 H\n0.149503 0.790146 0.261253 H\n0.689460 0.589349 0.901186 H\n0.093038 0.019692 0.366376 H\n0.379629 0.735137 0.400439 H\n0.527203 0.088272 0.803555 H\n0.188834 0.421013 0.596244 H\n0.506295 0.208730 0.998672 H\n0.753131 0.546829 0.139508 H\n0.713792 0.981400 0.419277 H\n0.593101 0.980107 0.131817 H\n0.216195 0.026011 0.077848 H\n0.615500 0.391629 0.765299 H\n0.479844 0.907873 0.198485 H\n0.586026 0.377361 0.144445 H\n0.482489 0.472564 0.313298 H\n0.622022 0.265326 0.592307 H\n0.341371 0.747740 0.901000 H\n0.023808 0.517236 0.670452 H\n0.211419 0.319496 0.185578 H\n0.264097 0.520654 0.660033 H\n0.068538 0.331648 0.539034 H\n0.119301 0.730082 0.903250 H\n0.765191 0.739350 0.618981 H\n0.609480 0.258363 0.162299 C\n0.043359 0.209058 0.565594 C\n0.041832 0.008733 0.304855 C\n0.774593 0.599015 0.324361 C\n0.543170 0.991220 0.193570 C\n0.723493 0.590242 0.828923 C\n0.567581 0.279600 0.528421 C\n0.931987 0.280296 0.029682 C\n0.491502 0.846594 0.831096 C\n0.201683 0.917797 0.055954 C\n0.457480 0.216284 0.058529 C\n0.648353 0.637668 0.739573 C\n0.892100 0.256091 0.666205 C\n0.355919 0.361890 0.262815 C\n0.855698 0.637192 0.238073 C\n0.956482 0.980390 0.696580 C\n0.457688 0.012878 0.808671 C\n0.107791 0.744900 0.339609 C\n0.508736 0.154487 0.174026 C\n0.927688 0.506043 0.252727 C\n0.568946 0.504258 0.753126 C\n0.953105 0.789616 0.438096 C\n0.429291 0.499519 0.247396 C\n0.206309 0.346600 0.861759 C\n0.224389 0.409546 0.669103 C\n0.431807 0.720369 0.467972 C\n0.987068 0.155380 0.669100 C\n0.149474 0.364669 0.760368 C\n0.294218 0.924556 0.549975 C\n0.792354 0.076531 0.947191 C\n0.700686 0.080546 0.447403 C\n0.540733 0.785236 0.936096 C\n0.709262 0.651142 0.637809 C\n0.396665 0.738768 0.838598 C\n0.067936 0.723898 0.971863 C\n0.074940 0.498965 0.742497 C\n0.278599 0.402015 0.171335 C\n0.006215 0.843916 0.330152 C\n0.790338 0.656365 0.131767 C\n0.294300 0.351481 0.365462 C\n0.024917 0.075948 0.910084 N\n0.531476 0.922421 0.590923 N\n0.472808 0.081167 0.404357 N\n0.974719 0.925221 0.093962 N\n",
"nsites": 152,
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"elements": [
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"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si",
"density": 0.9486102055653841,
"density_atomic": 0.10074160727051354,
"volume": 1508.8105512536276,
"volume_molar": 5.977808894620092,
"formula_full": "Si8 H100 C40 N4",
"formula_reduced": "Si2H25C10N",
"formula_anonymous": "AB2C10D25",
"energy": -814.26023978,
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"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:46:33.762788Z",
"structure_string": "Ca4 Se4 O16\n1.0\n7.198376 0.000000 0.000000\n0.000000 6.797234 0.000000\n0.000000 5.079932 6.750391\nCa Se O\n4 4 16\ndirect\n0.350811 0.810988 0.781144 Ca\n0.149189 0.810988 0.281144 Ca\n0.649189 0.189012 0.218856 Ca\n0.850811 0.189012 0.718856 Ca\n0.338327 0.309246 0.805265 Se\n0.161673 0.309246 0.305265 Se\n0.661673 0.690754 0.194735 Se\n0.838327 0.690754 0.694735 Se\n0.499367 0.177745 0.754193 O\n0.000633 0.177745 0.254193 O\n0.500633 0.822255 0.245807 O\n0.999367 0.822255 0.745807 O\n0.155454 0.116811 0.892128 O\n0.344546 0.116811 0.392128 O\n0.844546 0.883189 0.107872 O\n0.655454 0.883189 0.607872 O\n0.399584 0.340729 0.980064 O\n0.100416 0.340729 0.480064 O\n0.600416 0.659271 0.019936 O\n0.899584 0.659271 0.519936 O\n0.289335 0.599839 0.615012 O\n0.210665 0.599839 0.115012 O\n0.710665 0.400161 0.384988 O\n0.789335 0.400161 0.884988 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Se",
"O"
],
"chemical_system": "Ca-O-Se",
"density": 3.680857275117744,
"density_atomic": 0.07266337467429096,
"volume": 330.2901923779139,
"volume_molar": 8.287725125613653,
"formula_full": "Ca4 Se4 O16",
"formula_reduced": "CaSeO4",
"formula_anonymous": "ABC4",
"energy": -151.53385962,
"energy_per_atom": -6.313910817499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.54185962,
"band_gap": 3.4068000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.18e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.358000Z",
"spacegroup": 14
},
{
"id": "mp-1110933",
"created_at": "2022-09-04T14:47:13.391930Z",
"structure_string": "K2 Na1 Nd1 Br6\n1.0\n0.000000 5.767557 5.767557\n5.767557 0.000000 5.767557\n5.767557 5.767557 0.000000\nK Na Nd Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.750771 0.249229 0.249229 Br\n0.249229 0.249229 0.750771 Br\n0.249229 0.750771 0.750771 Br\n0.249229 0.750771 0.249229 Br\n0.750771 0.249229 0.750771 Br\n0.750771 0.750771 0.249229 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Nd",
"Br"
],
"chemical_system": "Br-K-Na-Nd",
"density": 3.1368444161687234,
"density_atomic": 0.026061194559769865,
"volume": 383.7122652634195,
"volume_molar": 23.107692727547708,
"formula_full": "K2 Na1 Nd1 Br6",
"formula_reduced": "K2NaNdBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.78459129,
"energy_per_atom": -3.8784591290000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.58059129,
"band_gap": 4.0009,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.238000Z",
"spacegroup": 225
}
]
}