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{
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"results": [
{
"id": "mp-1212565",
"created_at": "2022-09-04T14:42:58.803476Z",
"structure_string": "Na4 Ca2 Zr4 Si20 H2 O52\n1.0\n7.932407 5.212962 0.000000\n-7.932407 5.212962 0.000000\n0.000000 4.822511 18.278178\nNa Ca Zr Si H O\n4 2 4 20 2 52\ndirect\n0.036968 0.102920 0.806236 Na\n0.102920 0.036968 0.306236 Na\n0.321490 0.260478 0.983243 Na\n0.260478 0.321490 0.483243 Na\n0.496214 0.725555 0.895841 Ca\n0.725555 0.496214 0.395841 Ca\n0.106411 0.604698 0.886103 Zr\n0.604698 0.106411 0.386103 Zr\n0.146313 0.633544 0.385783 Zr\n0.633544 0.146313 0.885783 Zr\n0.394602 0.974092 0.771540 Si\n0.974092 0.394602 0.271540 Si\n0.874299 0.269106 0.001976 Si\n0.269106 0.874299 0.501976 Si\n0.822328 0.421297 0.629797 Si\n0.421297 0.822328 0.129797 Si\n0.882927 0.277295 0.492468 Si\n0.277295 0.882927 0.992468 Si\n0.930371 0.732385 0.512801 Si\n0.732385 0.930371 0.012801 Si\n0.738279 0.935093 0.508670 Si\n0.935093 0.738279 0.008670 Si\n0.975312 0.385254 0.765779 Si\n0.385254 0.975312 0.265779 Si\n0.425447 0.830848 0.631687 Si\n0.830848 0.425447 0.131687 Si\n0.321605 0.523862 0.751319 Si\n0.523862 0.321605 0.251319 Si\n0.319145 0.519504 0.251366 Si\n0.519504 0.319145 0.751366 Si\n0.593094 0.500955 0.948740 H\n0.500955 0.593094 0.448740 H\n0.887323 0.604327 0.588679 O\n0.604327 0.887323 0.088679 O\n0.269167 0.751086 0.942950 O\n0.751086 0.269167 0.442950 O\n0.826919 0.313202 0.571116 O\n0.313202 0.826919 0.071116 O\n0.436950 0.943695 0.690069 O\n0.943695 0.436950 0.190069 O\n0.141231 0.370695 0.260708 O\n0.370695 0.141231 0.760708 O\n0.795374 0.795949 0.515572 O\n0.795949 0.795374 0.015572 O\n0.976959 0.525951 0.318389 O\n0.525951 0.976959 0.818389 O\n0.298604 0.841180 0.584602 O\n0.841180 0.298604 0.084602 O\n0.603601 0.316011 0.819493 O\n0.316011 0.603601 0.319493 O\n0.597635 0.892781 0.579149 O\n0.892781 0.597635 0.079149 O\n0.885217 0.102052 0.509804 O\n0.102052 0.885217 0.009804 O\n0.935156 0.409999 0.685269 O\n0.409999 0.935156 0.185269 O\n0.857917 0.212346 0.815930 O\n0.212346 0.857917 0.315930 O\n0.952745 0.683266 0.931392 O\n0.683266 0.952745 0.431392 O\n0.150874 0.376281 0.753834 O\n0.376281 0.150874 0.253834 O\n0.046906 0.402168 0.955534 O\n0.402168 0.046906 0.455534 O\n0.883513 0.097589 0.009587 O\n0.097589 0.883513 0.509587 O\n0.735638 0.265944 0.960217 O\n0.265944 0.735638 0.460217 O\n0.368414 0.650460 0.674716 O\n0.650460 0.368414 0.174716 O\n0.657835 0.939088 0.940401 O\n0.939088 0.657835 0.440401 O\n0.358181 0.640135 0.173350 O\n0.640135 0.358181 0.673350 O\n0.508138 0.493343 0.450751 O\n0.493343 0.508138 0.950751 O\n0.315980 0.605433 0.821841 O\n0.605433 0.315980 0.321841 O\n0.998385 0.534283 0.803692 O\n0.534283 0.998385 0.303692 O\n0.447989 0.448384 0.750020 O\n0.448384 0.447989 0.250020 O\n0.060940 0.403074 0.452585 O\n0.403074 0.060940 0.952585 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Zr",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Na-O-Si-Zr",
"density": 2.1230606040390945,
"density_atomic": 0.05556826534900832,
"volume": 1511.6541693792333,
"volume_molar": 10.837374033860268,
"formula_full": "Na4 Ca2 Zr4 Si20 H2 O52",
"formula_reduced": "Na2CaZr2Si10HO26",
"formula_anonymous": "ABC2D2E10F26",
"energy": -676.23447197,
"energy_per_atom": -8.050410380595238,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -640.51047197,
"band_gap": 1.5226,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0180016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.352000Z",
"spacegroup": 9
},
{
"id": "mp-697563",
"created_at": "2022-09-04T14:42:58.934360Z",
"structure_string": "Ca4 Mg1 B4 H6 C2 O18\n1.0\n4.355449 8.963759 0.000000\n-4.355449 8.963759 0.000000\n0.000000 0.939495 4.425803\nCa Mg B H C O\n4 1 4 6 2 18\ndirect\n0.925200 0.386582 0.841452 Ca\n0.386582 0.925200 0.841452 Ca\n0.074800 0.613418 0.158548 Ca\n0.613418 0.074800 0.158548 Ca\n0.000000 0.000000 0.000000 Mg\n0.775820 0.224180 0.500000 B\n0.224180 0.775820 0.500000 B\n0.096823 0.096823 0.381418 B\n0.903177 0.903177 0.618582 B\n0.619474 0.393308 0.794480 H\n0.393308 0.619474 0.794480 H\n0.380526 0.606692 0.205520 H\n0.606692 0.380526 0.205520 H\n0.213374 0.213374 0.300875 H\n0.786626 0.786626 0.699125 H\n0.304999 0.304999 0.751335 C\n0.695001 0.695001 0.248665 C\n0.101098 0.101098 0.689437 O\n0.898902 0.898902 0.310563 O\n0.919804 0.191757 0.279811 O\n0.191757 0.919804 0.279811 O\n0.080196 0.808243 0.720189 O\n0.808243 0.080196 0.720189 O\n0.723075 0.365255 0.673940 O\n0.365255 0.723075 0.673940 O\n0.276925 0.634745 0.326060 O\n0.634745 0.276925 0.326060 O\n0.846051 0.584802 0.350852 O\n0.584802 0.846051 0.350852 O\n0.153949 0.415198 0.649148 O\n0.415198 0.153949 0.649148 O\n0.175095 0.175095 0.175867 O\n0.824905 0.824905 0.824133 O\n0.343421 0.343421 0.964700 O\n0.656579 0.656580 0.035300 O\n",
"nsites": 35,
"nelements": 6,
"elements": [
"Ca",
"Mg",
"B",
"H",
"C",
"O"
],
"chemical_system": "B-C-Ca-H-Mg-O",
"density": 2.623205530026553,
"density_atomic": 0.10127980710830657,
"volume": 345.57727743864785,
"volume_molar": 5.946042880551743,
"formula_full": "Ca4 Mg1 B4 H6 C2 O18",
"formula_reduced": "Ca4MgB4H6(CO9)2",
"formula_anonymous": "AB2C4D4E6F18",
"energy": -251.18453805,
"energy_per_atom": -7.176701087142857,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.040000Z",
"spacegroup": 12
},
{
"id": "mp-1197280",
"created_at": "2022-09-04T14:42:59.053558Z",
"structure_string": "K2 Ga4 Ni2 P6 H8 O28\n1.0\n6.415493 5.142095 -2.018579\n6.415493 -5.142095 -2.018579\n-0.009005 0.000000 -8.896310\nK Ga Ni P H O\n2 4 2 6 8 28\ndirect\n0.366165 0.633835 0.250000 K\n0.633835 0.366165 0.750000 K\n0.097778 0.247280 0.430638 Ga\n0.752720 0.902222 0.069362 Ga\n0.902222 0.752720 0.569362 Ga\n0.247280 0.097778 0.930638 Ga\n0.727808 0.272192 0.250000 Ni\n0.272192 0.727808 0.750000 Ni\n0.998191 0.001809 0.250000 P\n0.001809 0.998191 0.750000 P\n0.835938 0.580202 0.320123 P\n0.419798 0.164062 0.179877 P\n0.164062 0.419798 0.679877 P\n0.580202 0.835938 0.820123 P\n0.913386 0.363158 0.952425 H\n0.636842 0.086614 0.547575 H\n0.086614 0.636842 0.047575 H\n0.363158 0.913386 0.452425 H\n0.771485 0.510424 0.014782 H\n0.489576 0.228515 0.485218 H\n0.228515 0.489576 0.985218 H\n0.510424 0.771485 0.514782 H\n0.968603 0.149434 0.615999 O\n0.850566 0.031397 0.884001 O\n0.031397 0.850566 0.384001 O\n0.149434 0.968603 0.115999 O\n0.701340 0.495567 0.309980 O\n0.504433 0.298660 0.190020 O\n0.298660 0.504433 0.690020 O\n0.495567 0.701340 0.809980 O\n0.972573 0.171139 0.302569 O\n0.828861 0.027427 0.197431 O\n0.027427 0.828861 0.697431 O\n0.171139 0.972573 0.802569 O\n0.798668 0.390148 0.013847 O\n0.609852 0.201332 0.486153 O\n0.201332 0.609852 0.986153 O\n0.390148 0.798668 0.513847 O\n0.297003 0.116075 0.338486 O\n0.883925 0.702997 0.161514 O\n0.702997 0.883925 0.661514 O\n0.116075 0.297003 0.838486 O\n0.232297 0.323774 0.540627 O\n0.676226 0.767703 0.959373 O\n0.767703 0.676226 0.459373 O\n0.323774 0.232297 0.040627 O\n0.008805 0.463889 0.338199 O\n0.536111 0.991195 0.161801 O\n0.991195 0.536111 0.661801 O\n0.463889 0.008805 0.838199 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"K",
"Ga",
"Ni",
"P",
"H",
"O"
],
"chemical_system": "Ga-H-K-Ni-O-P",
"density": 3.1572346495960746,
"density_atomic": 0.08515725916019669,
"volume": 587.1490051827604,
"volume_molar": 7.071787912609105,
"formula_full": "K2 Ga4 Ni2 P6 H8 O28",
"formula_reduced": "KGa2NiP3(H2O7)2",
"formula_anonymous": "ABC2D3E4F14",
"energy": -334.59194384,
"energy_per_atom": -6.6918388768,
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"energy_uncorrected": -310.27394384,
"band_gap": 4.1711,
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"updated_at": "2021-11-28T01:36:06.470000Z",
"spacegroup": 15
},
{
"id": "mp-776757",
"created_at": "2022-09-04T14:42:10.428541Z",
"structure_string": "Li4 Co2 Ni3 Sn1 P6 O24\n1.0\n8.407678 0.000000 0.000000\n3.855166 7.591995 0.000000\n3.851370 2.423031 7.196681\nLi Co Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.746667 0.147904 0.352083 Li\n0.294949 0.844388 0.640174 Li\n0.636179 0.294664 0.848210 Li\n0.848948 0.636940 0.297863 Li\n0.016581 0.001162 0.998814 Co\n0.487749 0.503463 0.498840 Co\n0.142939 0.147563 0.145081 Ni\n0.355639 0.355867 0.352533 Ni\n0.646089 0.646847 0.650180 Ni\n0.852756 0.847924 0.851913 Sn\n0.250437 0.542824 0.953508 P\n0.551568 0.954290 0.251668 P\n0.944876 0.248309 0.542910 P\n0.057041 0.744683 0.440883 P\n0.439217 0.055365 0.747438 P\n0.746287 0.440803 0.054433 P\n0.109895 0.303665 0.498552 O\n0.314107 0.515175 0.105643 O\n0.056394 0.910463 0.257832 O\n0.545309 0.101911 0.309861 O\n0.021158 0.809698 0.603222 O\n0.251283 0.595862 0.427289 O\n0.248622 0.075514 0.901785 O\n0.446351 0.240596 0.586396 O\n0.173022 0.398351 0.987629 O\n0.599497 0.424584 0.250727 O\n0.100453 0.752075 0.919518 O\n0.393459 0.004575 0.183727 O\n0.600458 0.015656 0.819508 O\n0.898214 0.246822 0.076967 O\n0.404906 0.565332 0.754921 O\n0.812667 0.601042 0.020638 O\n0.565184 0.757073 0.407492 O\n0.757587 0.915321 0.098751 O\n0.748782 0.406142 0.569978 O\n0.956295 0.178209 0.401855 O\n0.475800 0.895927 0.686029 O\n0.921424 0.096601 0.749889 O\n0.682618 0.477186 0.896581 O\n0.898585 0.676218 0.481678 O\n",
"nsites": 40,
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"elements": [
"Li",
"Co",
"Ni",
"Sn",
"P",
"O"
],
"chemical_system": "Co-Li-Ni-O-P-Sn",
"density": 3.6518521632165806,
"density_atomic": 0.08707545545777447,
"volume": 459.3716999780405,
"volume_molar": 6.916002596070623,
"formula_full": "Li4 Co2 Ni3 Sn1 P6 O24",
"formula_reduced": "Li4Co2Ni3Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -275.03688814,
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"updated_at": "2021-11-28T01:35:39.218000Z",
"spacegroup": 1
},
{
"id": "mp-1210891",
"created_at": "2022-09-04T14:42:11.224997Z",
"structure_string": "Na12 Ti8 Mn12 Si16 O64 F8\n1.0\n0.000000 9.793867 0.000000\n9.664066 0.000000 -4.721552\n-9.585041 0.000000 -10.104201\nNa Ti Mn Si O F\n12 8 12 16 64 8\ndirect\n0.607733 0.201057 0.989872 Na\n0.392267 0.798943 0.010128 Na\n0.107733 0.298943 0.510128 Na\n0.892267 0.701057 0.489872 Na\n0.380788 0.426493 0.919365 Na\n0.619212 0.573507 0.080635 Na\n0.880788 0.073507 0.580635 Na\n0.119212 0.926493 0.419365 Na\n0.124677 0.923594 0.920841 Na\n0.875323 0.076406 0.079159 Na\n0.624677 0.576406 0.579159 Na\n0.375323 0.423594 0.420841 Na\n0.401682 0.779185 0.752151 Ti\n0.598318 0.220815 0.247849 Ti\n0.901682 0.720815 0.747849 Ti\n0.098318 0.279185 0.252151 Ti\n0.105946 0.283672 0.767704 Ti\n0.894054 0.716328 0.232296 Ti\n0.605946 0.216328 0.732296 Ti\n0.394054 0.783672 0.267704 Ti\n0.386459 0.803391 0.513354 Mn\n0.613541 0.196609 0.486646 Mn\n0.886459 0.696609 0.986646 Mn\n0.113541 0.303391 0.013354 Mn\n0.372329 0.435634 0.679546 Mn\n0.627671 0.564366 0.320454 Mn\n0.872329 0.064366 0.820454 Mn\n0.127671 0.935634 0.179546 Mn\n0.134054 0.935707 0.680090 Mn\n0.865946 0.064293 0.319910 Mn\n0.634054 0.564293 0.819910 Mn\n0.365946 0.435707 0.180090 Mn\n0.341724 0.117612 0.856092 Si\n0.658276 0.882388 0.143908 Si\n0.841724 0.382388 0.643908 Si\n0.158276 0.617612 0.356092 Si\n0.668709 0.878143 0.642830 Si\n0.331291 0.121857 0.357170 Si\n0.168709 0.621857 0.857170 Si\n0.831291 0.378143 0.142830 Si\n0.165510 0.614256 0.585106 Si\n0.834490 0.385744 0.414894 Si\n0.665510 0.885744 0.914894 Si\n0.334490 0.114256 0.085106 Si\n0.336162 0.121155 0.585692 Si\n0.663838 0.878845 0.414308 Si\n0.836162 0.378845 0.914308 Si\n0.163838 0.621155 0.085692 Si\n0.519872 0.381817 0.275888 O\n0.480128 0.618183 0.724112 O\n0.019872 0.118183 0.224112 O\n0.980128 0.881817 0.775888 O\n0.221081 0.474841 0.799177 O\n0.778919 0.525159 0.200823 O\n0.721081 0.025159 0.700823 O\n0.278919 0.974841 0.299177 O\n0.028725 0.122067 0.736889 O\n0.971275 0.877933 0.263111 O\n0.528725 0.377933 0.763111 O\n0.471275 0.622067 0.236889 O\n0.506330 0.844529 0.650867 O\n0.493670 0.155471 0.349133 O\n0.006330 0.655471 0.849133 O\n0.993670 0.344529 0.150867 O\n0.235997 0.241671 0.872435 O\n0.764003 0.758329 0.127565 O\n0.735997 0.258329 0.627565 O\n0.264003 0.741671 0.372435 O\n0.746293 0.019434 0.921513 O\n0.253707 0.980566 0.078487 O\n0.246293 0.480566 0.578487 O\n0.753707 0.519434 0.421513 O\n0.759598 0.762974 0.667598 O\n0.240402 0.237026 0.332402 O\n0.259598 0.737026 0.832402 O\n0.740402 0.262974 0.167598 O\n0.272684 0.978028 0.577799 O\n0.727316 0.021972 0.422201 O\n0.772684 0.521972 0.922201 O\n0.227316 0.478028 0.077799 O\n0.378112 0.112345 0.970343 O\n0.621888 0.887655 0.029657 O\n0.878112 0.387655 0.529657 O\n0.121888 0.612345 0.470343 O\n0.487046 0.153292 0.813215 O\n0.512954 0.846708 0.186785 O\n0.987046 0.346708 0.686785 O\n0.012954 0.653292 0.313215 O\n0.197533 0.651604 0.979386 O\n0.802467 0.348396 0.020614 O\n0.697533 0.848396 0.520614 O\n0.302467 0.151604 0.479386 O\n0.002222 0.367357 0.896698 O\n0.997778 0.632643 0.103302 O\n0.502222 0.132643 0.603302 O\n0.497778 0.867357 0.396698 O\n0.277464 0.976412 0.791142 O\n0.722536 0.023588 0.208858 O\n0.777464 0.523588 0.708858 O\n0.222536 0.476412 0.291142 O\n0.259532 0.746311 0.632155 O\n0.740468 0.253689 0.367845 O\n0.759532 0.753689 0.867845 O\n0.240468 0.246311 0.132155 O\n0.519299 0.866700 0.855107 O\n0.480701 0.133300 0.144893 O\n0.019299 0.633300 0.644893 O\n0.980701 0.366700 0.355107 O\n0.258694 0.241986 0.669061 O\n0.741306 0.758014 0.330939 O\n0.758694 0.258014 0.830939 O\n0.241306 0.741986 0.169061 O\n0.014638 0.121857 0.956673 F\n0.985362 0.878143 0.043327 F\n0.514638 0.378143 0.543327 F\n0.485362 0.621857 0.456673 F\n0.007989 0.890404 0.558248 F\n0.992011 0.109596 0.441752 F\n0.507989 0.609596 0.941752 F\n0.492011 0.390404 0.058248 F\n",
"nsites": 120,
"nelements": 6,
"elements": [
"Na",
"Ti",
"Mn",
"Si",
"O",
"F"
],
"chemical_system": "F-Mn-Na-O-Si-Ti",
"density": 3.492191220393179,
"density_atomic": 0.08573987712942238,
"volume": 1399.5821316475967,
"volume_molar": 7.023733834968898,
"formula_full": "Na12 Ti8 Mn12 Si16 O64 F8",
"formula_reduced": "Na3Ti2Mn3Si4(O8F)2",
"formula_anonymous": "A2B2C3D3E4F16",
"energy": -961.6489022600002,
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},
{
"id": "mp-1198748",
"created_at": "2022-09-04T14:43:07.460632Z",
"structure_string": "Co4 H72 Br8 N24 Cl4 O12\n1.0\n7.666366 0.000000 0.000000\n0.000000 12.396326 0.000000\n0.000000 4.344701 13.333359\nCo H Br N Cl O\n4 72 8 24 4 12\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.137846 0.889794 0.168216 H\n0.637846 0.610206 0.831784 H\n0.862154 0.110206 0.831784 H\n0.362154 0.389794 0.168216 H\n0.294232 0.934283 0.084179 H\n0.794232 0.565717 0.915821 H\n0.705768 0.065717 0.915821 H\n0.205768 0.434283 0.084179 H\n0.176489 0.821405 0.087569 H\n0.676489 0.678595 0.912431 H\n0.823511 0.178595 0.912431 H\n0.323511 0.321405 0.087569 H\n0.875103 0.081567 0.130287 H\n0.375103 0.418433 0.869713 H\n0.124897 0.918433 0.869713 H\n0.624897 0.581567 0.130287 H\n0.988602 0.181610 0.046843 H\n0.488602 0.318390 0.953157 H\n0.011398 0.818390 0.953157 H\n0.511398 0.681610 0.046843 H\n0.089327 0.085641 0.139142 H\n0.589327 0.414359 0.860858 H\n0.910673 0.914359 0.860858 H\n0.410673 0.585641 0.139142 H\n0.211735 0.166205 0.943924 H\n0.711735 0.333795 0.056076 H\n0.788265 0.833795 0.056076 H\n0.288265 0.666205 0.943924 H\n0.163807 0.121228 0.846573 H\n0.663807 0.378772 0.153427 H\n0.836193 0.878772 0.153427 H\n0.336193 0.621228 0.846573 H\n0.307244 0.051374 0.931446 H\n0.807244 0.448626 0.068554 H\n0.692756 0.948626 0.068554 H\n0.192756 0.551374 0.931446 H\n0.684503 0.020063 0.342468 H\n0.184503 0.479937 0.657532 H\n0.315497 0.979937 0.657532 H\n0.815497 0.520063 0.342468 H\n0.618257 0.148349 0.342975 H\n0.118257 0.351651 0.657025 H\n0.381743 0.851651 0.657025 H\n0.881743 0.648349 0.342975 H\n0.486946 0.065565 0.305907 H\n0.986946 0.434435 0.694093 H\n0.513054 0.934435 0.694093 H\n0.013054 0.565565 0.305907 H\n0.431498 0.212842 0.432420 H\n0.931498 0.287158 0.567580 H\n0.568502 0.787158 0.567580 H\n0.068502 0.712842 0.432420 H\n0.413449 0.170034 0.555461 H\n0.913449 0.329966 0.444539 H\n0.586551 0.829966 0.444539 H\n0.086551 0.670034 0.555461 H\n0.254550 0.143621 0.487303 H\n0.754550 0.356379 0.512697 H\n0.745450 0.856379 0.512697 H\n0.245450 0.643621 0.487303 H\n0.807536 0.088420 0.493841 H\n0.307536 0.411580 0.506159 H\n0.192464 0.911580 0.506159 H\n0.692464 0.588420 0.493841 H\n0.785137 0.982520 0.598281 H\n0.285137 0.517480 0.401719 H\n0.214863 0.017480 0.401719 H\n0.714863 0.482520 0.598281 H\n0.695750 0.104452 0.590313 H\n0.195750 0.395548 0.409687 H\n0.304250 0.895548 0.409687 H\n0.804250 0.604452 0.590313 H\n0.584573 0.373099 0.317268 Br\n0.084573 0.126901 0.682732 Br\n0.415427 0.626901 0.682732 Br\n0.915427 0.873099 0.317268 Br\n0.017409 0.366061 0.918248 Br\n0.517409 0.133939 0.081752 Br\n0.982591 0.633939 0.081752 Br\n0.482591 0.866061 0.918248 Br\n0.170027 0.901470 0.094144 N\n0.670027 0.598530 0.905856 N\n0.829973 0.098530 0.905856 N\n0.329973 0.401470 0.094144 N\n0.988153 0.096594 0.088974 N\n0.488153 0.403406 0.911026 N\n0.011847 0.903406 0.911026 N\n0.511847 0.596594 0.088974 N\n0.191109 0.095171 0.922885 N\n0.691109 0.404829 0.077115 N\n0.808891 0.904829 0.077115 N\n0.308891 0.595171 0.922885 N\n0.580721 0.064831 0.358425 N\n0.080721 0.435169 0.641575 N\n0.419279 0.935169 0.641575 N\n0.919279 0.564831 0.358425 N\n0.388265 0.146420 0.492875 N\n0.888265 0.353580 0.507125 N\n0.611735 0.853580 0.507125 N\n0.111735 0.646420 0.492875 N\n0.719444 0.049627 0.549659 N\n0.219444 0.450373 0.450341 N\n0.280556 0.950373 0.450341 N\n0.780556 0.549627 0.549659 N\n0.028380 0.229264 0.294999 Cl\n0.528380 0.270736 0.705001 Cl\n0.971620 0.770736 0.705001 Cl\n0.471620 0.729264 0.294999 Cl\n0.080069 0.346708 0.293212 O\n0.580069 0.153292 0.706788 O\n0.919931 0.653292 0.706788 O\n0.419931 0.846708 0.293212 O\n0.182156 0.174988 0.261396 O\n0.682156 0.325012 0.738604 O\n0.817844 0.825012 0.738604 O\n0.317844 0.674988 0.261396 O\n0.996218 0.161977 0.404379 O\n0.496218 0.338023 0.595621 O\n0.003782 0.838023 0.595621 O\n0.503782 0.661977 0.404379 O\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Co",
"H",
"Br",
"N",
"Cl",
"O"
],
"chemical_system": "Br-Cl-Co-H-N-O",
"density": 2.1196874542649966,
"density_atomic": 0.09785872986331462,
"volume": 1267.1327348433658,
"volume_molar": 6.15391265389557,
"formula_full": "Co4 H72 Br8 N24 Cl4 O12",
"formula_reduced": "CoH18Br2N6ClO3",
"formula_anonymous": "ABC2D3E6F18",
"energy": -624.38887261,
"energy_per_atom": -5.0353941339516135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -596.65687261,
"band_gap": 2.9453,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010649,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.050000Z",
"spacegroup": 14
},
{
"id": "mp-1386711",
"created_at": "2022-09-04T14:41:10.290187Z",
"structure_string": "Ga2 Ge4 H10 C2 N2 O12\n1.0\n7.295640 0.000000 0.000000\n-2.495261 7.397019 0.000000\n-1.546343 -3.808793 6.640017\nGa Ge H C N O\n2 4 10 2 2 12\ndirect\n0.328150 0.062573 0.744256 Ga\n0.671850 0.937427 0.255744 Ga\n0.580316 0.778754 0.698984 Ge\n0.419684 0.221246 0.301016 Ge\n0.775842 0.713209 0.980487 Ge\n0.224158 0.286791 0.019513 Ge\n0.797053 0.491333 0.478835 H\n0.202947 0.508667 0.521165 H\n0.981565 0.397812 0.368150 H\n0.018435 0.602188 0.631850 H\n0.097966 0.736678 0.128560 H\n0.902034 0.263322 0.871440 H\n0.121947 0.829811 0.284691 H\n0.878053 0.170189 0.715309 H\n0.302791 0.749766 0.186914 H\n0.697209 0.250234 0.813086 H\n0.969488 0.510405 0.420448 C\n0.030512 0.489595 0.579552 C\n0.132995 0.719218 0.243894 N\n0.867005 0.280782 0.756106 N\n0.561279 0.999274 0.686565 O\n0.438721 0.000726 0.313435 O\n0.323124 0.555290 0.911593 O\n0.676876 0.444710 0.088407 O\n0.052131 0.821648 0.939938 O\n0.947869 0.178352 0.060062 O\n0.597481 0.784852 0.129250 O\n0.402519 0.215148 0.870750 O\n0.807196 0.794109 0.740628 O\n0.192804 0.205891 0.259372 O\n0.658493 0.768109 0.472799 O\n0.341507 0.231891 0.527201 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Ga",
"Ge",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-Ge-H-N-O",
"density": 3.1702069917428988,
"density_atomic": 0.0893018913505084,
"volume": 358.3350757309333,
"volume_molar": 6.743575829052938,
"formula_full": "Ga2 Ge4 H10 C2 N2 O12",
"formula_reduced": "GaGe2H5CNO6",
"formula_anonymous": "ABCD2E5F6",
"energy": -81.38724389999999,
"energy_per_atom": -2.5433513718749996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.4212439,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0435129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.565000Z",
"spacegroup": 2
}
]
}