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{
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"results": [
{
"id": "mp-1233082",
"created_at": "2022-09-04T14:40:52.119072Z",
"structure_string": "K2 Mg1 Zn4 P4 H2 O16\n1.0\n-5.185320 -0.000790 -0.977407\n2.951122 -8.518455 -1.280692\n-0.151873 0.133903 9.627601\nK Mg Zn P H O\n2 1 4 4 2 16\ndirect\n0.393410 0.694165 0.656563 K\n0.606590 0.305835 0.343437 K\n0.500000 0.500000 0.000000 Mg\n0.223929 0.612809 0.220866 Zn\n0.776071 0.387191 0.779134 Zn\n0.681492 0.885564 0.111440 Zn\n0.318508 0.114436 0.888560 Zn\n0.088611 0.761341 0.942165 P\n0.911389 0.238659 0.057835 P\n0.842389 0.751848 0.393828 P\n0.157611 0.248152 0.606172 P\n0.978722 0.932007 0.604359 H\n0.021278 0.067993 0.395641 H\n0.944099 0.399665 0.153756 O\n0.055901 0.600335 0.846244 O\n0.272903 0.781650 0.097840 O\n0.727097 0.218350 0.902160 O\n0.751864 0.109974 0.126477 O\n0.248136 0.890026 0.873523 O\n0.804792 0.771509 0.957272 O\n0.195207 0.228491 0.042728 O\n0.574390 0.611952 0.342634 O\n0.425610 0.388048 0.657366 O\n0.843589 0.888560 0.315246 O\n0.156411 0.111440 0.684754 O\n0.090777 0.697808 0.388206 O\n0.909223 0.302192 0.611794 O\n0.858445 0.818886 0.560345 O\n0.141555 0.181114 0.439655 O\n",
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"elements": [
"K",
"Mg",
"Zn",
"P",
"H",
"O"
],
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"density": 2.9130271952645477,
"density_atomic": 0.06819176794966804,
"volume": 425.2712735268095,
"volume_molar": 8.831184380561755,
"formula_full": "K2 Mg1 Zn4 P4 H2 O16",
"formula_reduced": "K2MgZn4P4(HO8)2",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -181.20969655,
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"band_gap": 0.8736999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.340000Z",
"spacegroup": 2
},
{
"id": "mp-1232980",
"created_at": "2022-09-04T14:40:51.916674Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.171380 -0.187920 0.139946\n-3.248446 5.250672 -0.140076\n0.344956 -0.199455 15.248561\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.327192 0.672838 0.368753 Ba\n0.330071 0.669921 0.787386 Ba\n0.681290 0.318688 0.637472 Ba\n0.641001 0.359013 0.919385 Ba\n0.298719 0.701323 0.039336 Ba\n0.705692 0.294320 0.216246 Ba\n0.465812 0.534122 0.170668 Li\n0.998068 0.001933 0.814638 Nb\n0.013514 0.986467 0.184649 Nb\n0.997724 0.002289 0.002607 Ir\n0.674005 0.326005 0.424652 Cl\n0.330987 0.669000 0.579441 Cl\n0.159414 0.308986 0.916059 O\n0.330963 0.166471 0.757363 O\n0.170755 0.320938 0.248226 O\n0.833552 0.669036 0.757359 O\n0.844806 0.155180 0.757580 O\n0.822887 0.684500 0.089756 O\n0.167034 0.832952 0.239950 O\n0.315508 0.177135 0.089767 O\n0.849457 0.150539 0.089214 O\n0.691026 0.840586 0.916055 O\n0.679036 0.829213 0.248215 O\n0.150656 0.849377 0.910402 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Li-Nb-O",
"density": 5.044673145946134,
"density_atomic": 0.04953783996898921,
"volume": 484.47812853818516,
"volume_molar": 12.156647854993018,
"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6LiNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -173.32887266,
"energy_per_atom": -7.222036360833333,
"energy_above_hull": null,
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"energy_uncorrected": -163.85687266,
"band_gap": 1.5718,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.118000Z",
"spacegroup": 8
},
{
"id": "mp-556567",
"created_at": "2022-09-04T14:39:15.790314Z",
"structure_string": "Ba4 H64 C16 S16 N8 O40\n1.0\n8.171641 0.000000 0.000000\n0.000000 8.313482 0.000000\n0.000000 4.785502 23.410974\nBa H C S N O\n4 64 16 16 8 40\ndirect\n0.314302 0.123593 0.067353 Ba\n0.685698 0.876407 0.932647 Ba\n0.814302 0.876407 0.432647 Ba\n0.185698 0.123593 0.567353 Ba\n0.089484 0.092375 0.805851 H\n0.228678 0.017676 0.434731 H\n0.763086 0.433929 0.247933 H\n0.282649 0.502109 0.184184 H\n0.212977 0.750929 0.926039 H\n0.259373 0.534528 0.938782 H\n0.905128 0.096619 0.763666 H\n0.601247 0.844238 0.085030 H\n0.910516 0.907625 0.194149 H\n0.497789 0.606416 0.871380 H\n0.094872 0.903381 0.236334 H\n0.736914 0.433929 0.747933 H\n0.002211 0.606416 0.371380 H\n0.101247 0.155762 0.414970 H\n0.602168 0.930763 0.767377 H\n0.712977 0.249071 0.573961 H\n0.067446 0.442068 0.738834 H\n0.567446 0.557932 0.761166 H\n0.728678 0.982324 0.065269 H\n0.029416 0.522187 0.122303 H\n0.263086 0.566071 0.252067 H\n0.430397 0.684456 0.660422 H\n0.502211 0.393584 0.128620 H\n0.066880 0.604649 0.961877 H\n0.638077 0.644503 0.640663 H\n0.997789 0.393584 0.628620 H\n0.217351 0.502109 0.684184 H\n0.621469 0.252402 0.155218 H\n0.861923 0.644503 0.140663 H\n0.932554 0.557932 0.261166 H\n0.236914 0.566071 0.752067 H\n0.740627 0.465472 0.061218 H\n0.566880 0.395351 0.538123 H\n0.970584 0.477813 0.877697 H\n0.410516 0.092375 0.305851 H\n0.102168 0.069237 0.732623 H\n0.433120 0.604649 0.461877 H\n0.361923 0.355497 0.359337 H\n0.771322 0.982324 0.565269 H\n0.398753 0.155762 0.914970 H\n0.397832 0.069237 0.232623 H\n0.405128 0.903381 0.736334 H\n0.878531 0.252402 0.655218 H\n0.930397 0.315544 0.839578 H\n0.787023 0.249071 0.073961 H\n0.287023 0.750929 0.426039 H\n0.138077 0.355497 0.859337 H\n0.271322 0.017676 0.934731 H\n0.759373 0.465472 0.561218 H\n0.898753 0.844238 0.585030 H\n0.717351 0.497891 0.815816 H\n0.933120 0.395351 0.038123 H\n0.529416 0.477813 0.377697 H\n0.121469 0.747598 0.344782 H\n0.594872 0.096619 0.263666 H\n0.897832 0.930763 0.267377 H\n0.470584 0.522187 0.622303 H\n0.069603 0.684456 0.160422 H\n0.589484 0.907625 0.694149 H\n0.240627 0.534528 0.438782 H\n0.569603 0.315544 0.339578 H\n0.782649 0.497891 0.315816 H\n0.432554 0.442068 0.238834 H\n0.378531 0.747598 0.844782 H\n0.528353 0.954863 0.728347 C\n0.991615 0.643655 0.128734 C\n0.847604 0.460681 0.280407 C\n0.196953 0.632386 0.954963 C\n0.491615 0.356345 0.371266 C\n0.152396 0.539319 0.719593 C\n0.652396 0.460681 0.780407 C\n0.471647 0.045137 0.271653 C\n0.971647 0.954863 0.228347 C\n0.508385 0.643655 0.628734 C\n0.008385 0.356345 0.871266 C\n0.803047 0.367614 0.045037 C\n0.028353 0.045137 0.771653 C\n0.347604 0.539319 0.219593 C\n0.696953 0.367614 0.545037 C\n0.303047 0.632386 0.454963 C\n0.211462 0.640649 0.521512 S\n0.483546 0.788412 0.563845 S\n0.509369 0.170272 0.704361 S\n0.535878 0.280726 0.807278 S\n0.990631 0.170272 0.204361 S\n0.711462 0.359351 0.978488 S\n0.009369 0.829728 0.795639 S\n0.035878 0.719274 0.692722 S\n0.490631 0.829728 0.295639 S\n0.964122 0.280726 0.307278 S\n0.983546 0.211588 0.936155 S\n0.016454 0.788412 0.063845 S\n0.788538 0.359351 0.478488 S\n0.464122 0.719274 0.192722 S\n0.288538 0.640649 0.021512 S\n0.516454 0.211588 0.436155 S\n0.204206 0.790670 0.044607 N\n0.704206 0.209330 0.455393 N\n0.429560 0.242932 0.755439 N\n0.295794 0.790670 0.544607 N\n0.929560 0.757068 0.744561 N\n0.795794 0.209330 0.955393 N\n0.570440 0.757068 0.244561 N\n0.070440 0.242932 0.255439 N\n0.486827 0.725641 0.862727 O\n0.259511 0.481729 0.059728 O\n0.609757 0.801521 0.342185 O\n0.079387 0.326120 0.348760 O\n0.740489 0.518271 0.940272 O\n0.013173 0.725641 0.362727 O\n0.390243 0.198479 0.657815 O\n0.325477 0.765762 0.310981 O\n0.884692 0.951827 0.559086 O\n0.674523 0.234238 0.689019 O\n0.115308 0.048173 0.440914 O\n0.759511 0.518271 0.440272 O\n0.384692 0.048173 0.940914 O\n0.513173 0.274359 0.137273 O\n0.902546 0.740841 0.022589 O\n0.987195 0.951659 0.076730 O\n0.174523 0.765762 0.810981 O\n0.579387 0.673880 0.151240 O\n0.849143 0.148759 0.331455 O\n0.420613 0.326120 0.848760 O\n0.150857 0.851241 0.668545 O\n0.920613 0.673880 0.651240 O\n0.097454 0.259159 0.977411 O\n0.012805 0.048341 0.923270 O\n0.615308 0.951827 0.059086 O\n0.040366 0.686232 0.511187 O\n0.825477 0.234238 0.189019 O\n0.240489 0.481729 0.559728 O\n0.402546 0.259159 0.477411 O\n0.890243 0.801521 0.842185 O\n0.597454 0.740841 0.522589 O\n0.459634 0.686232 0.011187 O\n0.109757 0.198479 0.157815 O\n0.487195 0.048341 0.423270 O\n0.349143 0.851241 0.168545 O\n0.512805 0.951659 0.576730 O\n0.540366 0.313768 0.988813 O\n0.650857 0.148759 0.831455 O\n0.959634 0.313768 0.488813 O\n0.986827 0.274359 0.637273 O\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Ba",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "Ba-C-H-N-O-S",
"density": 2.1623670681942686,
"density_atomic": 0.09305720263074148,
"volume": 1590.4196109061647,
"volume_molar": 6.471439705636051,
"formula_full": "Ba4 H64 C16 S16 N8 O40",
"formula_reduced": "BaH16C4S4(NO5)2",
"formula_anonymous": "AB2C4D4E10F16",
"energy": -840.5374966200001,
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"updated_at": "2021-11-28T01:34:42.910000Z",
"spacegroup": 14
},
{
"id": "mp-1223325",
"created_at": "2022-09-04T14:40:52.235246Z",
"structure_string": "Li2 Ni2 H24 C6 N12 O15\n1.0\n-0.006375 -4.974363 -0.012643\n-9.641844 -0.011482 0.366040\n-0.020520 -0.026683 -11.569008\nLi Ni H C N O\n2 2 24 6 12 15\ndirect\n0.236924 0.203498 0.809692 Li\n0.741322 0.796340 0.189049 Li\n0.721804 0.736197 0.670531 Ni\n0.218728 0.265921 0.329113 Ni\n0.800284 0.336741 0.696201 H\n0.297018 0.662727 0.304789 H\n0.934892 0.503023 0.559669 H\n0.446478 0.493491 0.437753 H\n0.872315 0.937604 0.958058 H\n0.370109 0.067276 0.041695 H\n0.182713 0.801296 0.553849 H\n0.680257 0.198104 0.442334 H\n0.084262 0.540218 0.685083 H\n0.576294 0.461721 0.307165 H\n0.884737 0.709749 0.890120 H\n0.395916 0.298059 0.115997 H\n0.966203 0.929886 0.403312 H\n0.463523 0.070464 0.595314 H\n0.036419 0.943004 0.613511 H\n0.530560 0.056984 0.385308 H\n0.782496 0.179474 0.908421 H\n0.291468 0.821839 0.090366 H\n0.913631 0.320864 0.950847 H\n0.409948 0.672636 0.064019 H\n0.129655 0.784819 0.817563 H\n0.630549 0.210656 0.186339 H\n0.383013 0.455018 0.945548 H\n0.599887 0.492740 0.042834 H\n0.508520 0.483048 0.753702 C\n0.006921 0.519231 0.245169 C\n0.615449 0.972665 0.820698 C\n0.111111 0.031285 0.178524 C\n0.636951 0.805742 0.437035 C\n0.134583 0.196438 0.563842 C\n0.870207 0.874821 0.465275 N\n0.369857 0.128446 0.535049 N\n0.735039 0.438102 0.696646 N\n0.221500 0.564267 0.311340 N\n0.832673 0.913122 0.872685 N\n0.326225 0.092507 0.126377 N\n0.999788 0.849727 0.570835 N\n0.496332 0.150871 0.427883 N\n0.925158 0.782454 0.830023 N\n0.427582 0.219102 0.172364 N\n0.901238 0.536201 0.643798 N\n0.399596 0.463824 0.354332 N\n0.519895 0.083447 0.870174 O\n0.013087 0.923272 0.126283 O\n0.957353 0.225355 0.929407 O\n0.461087 0.771144 0.071292 O\n0.525932 0.919100 0.725261 O\n0.024974 0.081176 0.276474 O\n0.371245 0.393903 0.808313 O\n0.874794 0.607711 0.189998 O\n0.441705 0.611862 0.750495 O\n0.943374 0.389348 0.247553 O\n0.537638 0.825689 0.337787 O\n0.035685 0.176308 0.664188 O\n0.528828 0.728507 0.513589 O\n0.024643 0.273681 0.488711 O\n0.407186 0.480897 0.029618 O\n",
"nsites": 61,
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"elements": [
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"C",
"N",
"O"
],
"chemical_system": "C-H-Li-N-Ni-O",
"density": 1.9019971330509513,
"density_atomic": 0.10992846172391951,
"volume": 554.9063367519761,
"volume_molar": 5.478236177928461,
"formula_full": "Li2 Ni2 H24 C6 N12 O15",
"formula_reduced": "Li2Ni2H24C6(N4O5)3",
"formula_anonymous": "A2B2C6D12E15F24",
"energy": -379.78036505,
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"band_gap": 4.2989,
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"updated_at": "2021-11-28T01:35:11.381000Z",
"spacegroup": 1
},
{
"id": "mp-760344",
"created_at": "2022-09-04T14:40:52.394395Z",
"structure_string": "Na4 Li8 Co4 P4 C4 O28\n1.0\n-0.344065 -5.072460 6.601822\n8.525338 0.170745 0.001653\n0.346794 5.070689 6.600667\nNa Li Co P C O\n4 8 4 4 4 28\ndirect\n0.105593 0.266048 0.378042 Na\n0.606366 0.263603 0.876260 Na\n0.128035 0.735474 0.856013 Na\n0.626214 0.735067 0.356247 Na\n0.722315 0.103991 0.507222 Li\n0.222171 0.103220 0.008288 Li\n0.257509 0.896991 0.472230 Li\n0.758066 0.895581 0.972444 Li\n0.369423 0.272504 0.636780 Li\n0.873690 0.273819 0.134718 Li\n0.884296 0.728434 0.622574 Li\n0.387536 0.725027 0.120299 Li\n0.481676 0.336569 0.269523 Co\n0.520585 0.659118 0.729953 Co\n0.979975 0.340831 0.770293 Co\n0.019595 0.663645 0.231766 Co\n0.759977 0.411240 0.487685 P\n0.259461 0.411055 0.989186 P\n0.238533 0.589685 0.509431 P\n0.738390 0.588133 0.009873 P\n0.024581 0.045943 0.715835 C\n0.525227 0.044741 0.215016 C\n0.964753 0.955202 0.275174 C\n0.465803 0.953970 0.774717 C\n0.913291 0.094063 0.302301 O\n0.411920 0.092043 0.802711 O\n0.052756 0.907753 0.662527 O\n0.552581 0.906206 0.162485 O\n0.900537 0.069803 0.840160 O\n0.401678 0.070238 0.339254 O\n0.088237 0.928933 0.151131 O\n0.590393 0.930384 0.650790 O\n0.123890 0.168021 0.642563 O\n0.624423 0.166422 0.141222 O\n0.890674 0.833890 0.374920 O\n0.392861 0.831847 0.874102 O\n0.611376 0.309745 0.454860 O\n0.110834 0.310230 0.955825 O\n0.204560 0.691608 0.361645 O\n0.706612 0.688649 0.860033 O\n0.818826 0.303440 0.616157 O\n0.318487 0.302810 0.117225 O\n0.366751 0.697528 0.568473 O\n0.866230 0.696160 0.069127 O\n0.304785 0.429466 0.457524 O\n0.804013 0.427098 0.959601 O\n0.708933 0.572002 0.553676 O\n0.208177 0.571542 0.054976 O\n0.901471 0.440310 0.323278 O\n0.401958 0.439266 0.825060 O\n0.074784 0.560658 0.652142 O\n0.573441 0.559991 0.150895 O\n",
"nsites": 52,
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"elements": [
"Na",
"Li",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-Na-O-P",
"density": 2.922090532905009,
"density_atomic": 0.09121913998142309,
"volume": 570.0558020015303,
"volume_molar": 6.601839001361356,
"formula_full": "Na4 Li8 Co4 P4 C4 O28",
"formula_reduced": "NaLi2CoPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -364.40163841,
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"band_gap": 2.9398,
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"total_magnetization": 9.8e-06,
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"updated_at": "2021-11-28T01:35:12.385000Z",
"spacegroup": 4
},
{
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"structure_string": "Sr4 P12 H40 C12 N4 O36\n1.0\n14.046250 0.000000 0.000000\n0.000000 8.201971 0.000000\n0.000000 5.335781 9.675135\nSr P H C N O\n4 12 40 12 4 36\ndirect\n0.651207 0.562243 0.923912 Sr\n0.848793 0.562243 0.423912 Sr\n0.348793 0.437757 0.076088 Sr\n0.151207 0.437757 0.576088 Sr\n0.640829 0.359611 0.684682 P\n0.859171 0.359611 0.184682 P\n0.359171 0.640389 0.315318 P\n0.140829 0.640389 0.815318 P\n0.459734 0.782782 0.742256 P\n0.040266 0.782782 0.242256 P\n0.540266 0.217218 0.257744 P\n0.959734 0.217218 0.757744 P\n0.325844 0.163342 0.878816 P\n0.174156 0.163342 0.378816 P\n0.674156 0.836658 0.121184 P\n0.825844 0.836658 0.621184 P\n0.608621 0.040231 0.742648 H\n0.891379 0.040231 0.242648 H\n0.391379 0.959769 0.257352 H\n0.108621 0.959769 0.757352 H\n0.585985 0.195138 0.564748 H\n0.914015 0.195138 0.064748 H\n0.414015 0.804862 0.435252 H\n0.085985 0.804862 0.935252 H\n0.344441 0.024290 0.691120 H\n0.155559 0.024290 0.191120 H\n0.655559 0.975710 0.308880 H\n0.844441 0.975710 0.808880 H\n0.423666 0.083580 0.550351 H\n0.076334 0.083580 0.050351 H\n0.576334 0.916420 0.449649 H\n0.923666 0.916420 0.949649 H\n0.468595 0.974605 0.912074 H\n0.031405 0.974605 0.412074 H\n0.531405 0.025395 0.087926 H\n0.968595 0.025395 0.587926 H\n0.496413 0.210461 0.866014 H\n0.003587 0.210461 0.366014 H\n0.503587 0.789539 0.133986 H\n0.996413 0.789539 0.633986 H\n0.440602 0.290290 0.631922 H\n0.059398 0.290290 0.131922 H\n0.559398 0.709710 0.368078 H\n0.940602 0.709710 0.868078 H\n0.296164 0.866634 0.011885 H\n0.203836 0.866634 0.511885 H\n0.703836 0.133366 0.988115 H\n0.796164 0.133366 0.488115 H\n0.321127 0.661720 0.744653 H\n0.178873 0.661720 0.244653 H\n0.678873 0.338280 0.255347 H\n0.821127 0.338280 0.755347 H\n0.567549 0.628592 0.627194 H\n0.932451 0.628592 0.127194 H\n0.432451 0.371408 0.372806 H\n0.067549 0.371408 0.872806 H\n0.576059 0.173547 0.670087 C\n0.923941 0.173547 0.170087 C\n0.423941 0.826453 0.329913 C\n0.076059 0.826453 0.829913 C\n0.419594 0.026747 0.662938 C\n0.080406 0.026747 0.162938 C\n0.580406 0.973253 0.337062 C\n0.919594 0.973253 0.837062 C\n0.449381 0.120424 0.844716 C\n0.050619 0.120424 0.344716 C\n0.550619 0.879576 0.155284 C\n0.949381 0.879576 0.655284 C\n0.469938 0.161296 0.698847 N\n0.030062 0.161296 0.198847 N\n0.530062 0.838704 0.301153 N\n0.969938 0.838704 0.801153 N\n0.739344 0.368507 0.625700 O\n0.760656 0.368507 0.125700 O\n0.260656 0.631493 0.374300 O\n0.239344 0.631493 0.874300 O\n0.578299 0.538355 0.588005 O\n0.921701 0.538355 0.088005 O\n0.421701 0.461645 0.411995 O\n0.078299 0.461645 0.911995 O\n0.640314 0.325879 0.833156 O\n0.859686 0.325879 0.333156 O\n0.359686 0.674121 0.166844 O\n0.140314 0.674121 0.666844 O\n0.461132 0.691446 0.898431 O\n0.038868 0.691446 0.398431 O\n0.538868 0.308554 0.101569 O\n0.961132 0.308554 0.601569 O\n0.380428 0.697727 0.685934 O\n0.119572 0.697727 0.185934 O\n0.619572 0.302273 0.314066 O\n0.880428 0.302273 0.814066 O\n0.554534 0.768938 0.680423 O\n0.945466 0.768938 0.180423 O\n0.445466 0.231062 0.319577 O\n0.054534 0.231062 0.819577 O\n0.283411 0.306230 0.743204 O\n0.216589 0.306230 0.243204 O\n0.716589 0.693770 0.256796 O\n0.783411 0.693770 0.756796 O\n0.332979 0.202406 0.998734 O\n0.167021 0.202406 0.498734 O\n0.667021 0.797594 0.001266 O\n0.832979 0.797594 0.501266 O\n0.271270 0.970188 0.924533 O\n0.228730 0.970188 0.424533 O\n0.728730 0.029812 0.075467 O\n0.771270 0.029812 0.575467 O\n",
"nsites": 108,
"nelements": 6,
"elements": [
"Sr",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Sr",
"density": 2.292153944003936,
"density_atomic": 0.09689203974219061,
"volume": 1114.6426505971526,
"volume_molar": 6.215310128699585,
"formula_full": "Sr4 P12 H40 C12 N4 O36",
"formula_reduced": "SrP3H10C3NO9",
"formula_anonymous": "ABC3D3E9F10",
"energy": -687.0481868600001,
"energy_per_atom": -6.361557285740742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -660.87218686,
"band_gap": 5.5533,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.462000Z",
"spacegroup": 14
},
{
"id": "mp-1173817",
"created_at": "2022-09-04T14:39:14.352461Z",
"structure_string": "Na1 Al1 H22 C10 N2 O12\n1.0\n7.336928 -0.216970 5.760749\n2.729349 7.010462 5.507747\n0.144279 -0.309367 9.804012\nNa Al H C N O\n1 1 22 10 2 12\ndirect\n0.028253 0.972090 0.026102 Na\n0.485168 0.521380 0.494624 Al\n0.186736 0.272848 0.153296 H\n0.333935 0.228988 0.391099 H\n0.189443 0.332965 0.844801 H\n0.363762 0.784329 0.190608 H\n0.773526 0.190746 0.354913 H\n0.159800 0.825257 0.669618 H\n0.624831 0.314491 0.809221 H\n0.839647 0.646334 0.209761 H\n0.944359 0.407286 0.700157 H\n0.619804 0.836793 0.889847 H\n0.826537 0.804548 0.467000 H\n0.821561 0.451744 0.897092 H\n0.267026 0.054601 0.326688 H\n0.026330 0.233040 0.534923 H\n0.944042 0.595747 0.684150 H\n0.209606 0.446627 0.263310 H\n0.541996 0.623740 0.837404 H\n0.706065 0.941613 0.918598 H\n0.452014 0.313736 0.147886 H\n0.570745 0.881725 0.553881 H\n0.817067 0.922141 0.697768 H\n0.854066 0.719775 0.890138 H\n0.234342 0.204554 0.259750 C\n0.308701 0.302273 0.268096 C\n0.231669 0.750422 0.315330 C\n0.298231 0.244477 0.753688 C\n0.747195 0.314861 0.238014 C\n0.235802 0.714871 0.758880 C\n0.709936 0.768323 0.249993 C\n0.746869 0.322338 0.669593 C\n0.683747 0.629543 0.718159 C\n0.749495 0.855005 0.848462 C\n0.693356 0.787535 0.571814 N\n0.857197 0.518609 0.750082 N\n0.079818 0.814400 0.300340 O\n0.267047 0.111049 0.789264 O\n0.247145 0.644970 0.468527 O\n0.450529 0.290994 0.615619 O\n0.824679 0.292575 0.087060 O\n0.640075 0.471815 0.265541 O\n0.350720 0.560440 0.721699 O\n0.205451 0.743270 0.885497 O\n0.542369 0.742110 0.364187 O\n0.729721 0.384373 0.527266 O\n0.732210 0.917611 0.185838 O\n0.925780 0.234435 0.664318 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
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"Al",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-Na-O",
"density": 1.3377983179927575,
"density_atomic": 0.0938020742571041,
"volume": 511.71576300579216,
"volume_molar": 6.420050737357669,
"formula_full": "Na1 Al1 H22 C10 N2 O12",
"formula_reduced": "NaAlH22C10(NO6)2",
"formula_anonymous": "ABC2D10E12F22",
"energy": -288.87443045000003,
"energy_per_atom": -6.018217301041667,
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"formation_energy": null,
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"energy_uncorrected": -279.90843045,
"band_gap": 0.0547999999999999,
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"total_magnetization": 0.0004658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.349000Z",
"spacegroup": 1
}
]
}