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{
"id": "mp-1204429",
"created_at": "2022-09-04T14:41:15.561516Z",
"structure_string": "K22 Np4 H18 S20 O88\n1.0\n14.302600 0.000000 0.000000\n0.000000 8.471606 0.000000\n-5.730098 0.000000 18.315738\nK Np H S O\n22 4 18 20 88\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.321938 0.870036 0.136544 K\n0.678062 0.370036 0.363456 K\n0.678062 0.129964 0.863456 K\n0.321938 0.629964 0.636544 K\n0.385132 0.386152 0.853983 K\n0.614868 0.886152 0.646017 K\n0.614868 0.613848 0.146017 K\n0.385132 0.113848 0.353983 K\n0.093945 0.641856 0.927797 K\n0.906055 0.141856 0.572203 K\n0.906055 0.358144 0.072203 K\n0.093945 0.858144 0.427797 K\n0.339245 0.913807 0.817745 K\n0.660755 0.413807 0.682255 K\n0.660755 0.086193 0.182255 K\n0.339245 0.586193 0.317745 K\n0.939748 0.894186 0.205681 K\n0.060252 0.394186 0.294319 K\n0.060252 0.105814 0.794319 K\n0.939748 0.605814 0.705681 K\n0.264184 0.363875 0.099613 Np\n0.735816 0.863875 0.400387 Np\n0.735816 0.636125 0.900387 Np\n0.264184 0.136125 0.599613 Np\n0.500000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 H\n0.570629 0.873372 0.959232 H\n0.429371 0.373372 0.540768 H\n0.429371 0.126628 0.040768 H\n0.570629 0.626628 0.459232 H\n0.478196 0.799696 0.982712 H\n0.521804 0.299696 0.517288 H\n0.521804 0.200304 0.017288 H\n0.478196 0.700304 0.482712 H\n0.181880 0.639926 0.792780 H\n0.818120 0.139926 0.707220 H\n0.818120 0.360074 0.207220 H\n0.181880 0.860074 0.292780 H\n0.123319 0.786376 0.756044 H\n0.876681 0.286376 0.743956 H\n0.876681 0.213624 0.243956 H\n0.123319 0.713624 0.256044 H\n0.228996 0.140491 0.961774 S\n0.771004 0.640491 0.538226 S\n0.771004 0.859509 0.038226 S\n0.228996 0.359509 0.461774 S\n0.165440 0.145106 0.190073 S\n0.834560 0.645106 0.309927 S\n0.834560 0.854894 0.809927 S\n0.165440 0.354894 0.690073 S\n0.354150 0.586597 0.006431 S\n0.645850 0.086597 0.493569 S\n0.645850 0.413403 0.993569 S\n0.354150 0.913403 0.506431 S\n0.109855 0.609998 0.120549 S\n0.890145 0.109998 0.379451 S\n0.890145 0.390002 0.879451 S\n0.109855 0.890002 0.620549 S\n0.460302 0.347496 0.218952 S\n0.539698 0.847496 0.281048 S\n0.539698 0.652504 0.781048 S\n0.460302 0.152504 0.718952 S\n0.309772 0.116777 0.033505 O\n0.690228 0.616777 0.466495 O\n0.690228 0.883223 0.966495 O\n0.309772 0.383223 0.533505 O\n0.180175 0.292221 0.975595 O\n0.819825 0.792221 0.524405 O\n0.819825 0.707779 0.024405 O\n0.180175 0.207779 0.475595 O\n0.269455 0.159175 0.900041 O\n0.730545 0.659175 0.599959 O\n0.730545 0.840825 0.099959 O\n0.269455 0.340825 0.400041 O\n0.157571 0.010387 0.947837 O\n0.842429 0.510387 0.552163 O\n0.842429 0.989613 0.052163 O\n0.157571 0.489613 0.447837 O\n0.172791 0.129224 0.112760 O\n0.827209 0.629224 0.387240 O\n0.827209 0.870776 0.887240 O\n0.172791 0.370776 0.612760 O\n0.216016 0.300098 0.215325 O\n0.783984 0.800098 0.284675 O\n0.783984 0.699902 0.784675 O\n0.216016 0.199902 0.715325 O\n0.061643 0.150884 0.188552 O\n0.938357 0.650884 0.311448 O\n0.938357 0.849116 0.811448 O\n0.061643 0.349116 0.688552 O\n0.218617 0.013548 0.235482 O\n0.781383 0.513548 0.264518 O\n0.781383 0.986452 0.764518 O\n0.218617 0.486452 0.735482 O\n0.269073 0.613464 0.037747 O\n0.730927 0.113464 0.462253 O\n0.730927 0.386536 0.962253 O\n0.269073 0.886536 0.537747 O\n0.385108 0.420726 0.030376 O\n0.614892 0.920726 0.469624 O\n0.614892 0.579274 0.969624 O\n0.385108 0.079274 0.530376 O\n0.433684 0.700418 0.040397 O\n0.566316 0.200418 0.459603 O\n0.566316 0.299582 0.959603 O\n0.433684 0.799582 0.540397 O\n0.320420 0.604968 0.926933 O\n0.679580 0.104968 0.573067 O\n0.679580 0.395032 0.073067 O\n0.320420 0.895032 0.426933 O\n0.097443 0.466255 0.070931 O\n0.902557 0.966255 0.429069 O\n0.902557 0.533745 0.929069 O\n0.097443 0.033745 0.570931 O\n0.216511 0.604976 0.164543 O\n0.783489 0.104976 0.335457 O\n0.783489 0.395024 0.835457 O\n0.216511 0.895024 0.664543 O\n0.046872 0.594581 0.169442 O\n0.953128 0.094581 0.330558 O\n0.953128 0.405419 0.830558 O\n0.046872 0.905419 0.669442 O\n0.086749 0.753790 0.076107 O\n0.913251 0.253790 0.423893 O\n0.913251 0.246210 0.923893 O\n0.086749 0.746210 0.576107 O\n0.399815 0.491150 0.184730 O\n0.600185 0.991150 0.315270 O\n0.600185 0.508850 0.815270 O\n0.399815 0.008850 0.684730 O\n0.398805 0.212996 0.176321 O\n0.601195 0.712996 0.323679 O\n0.601195 0.787004 0.823679 O\n0.398805 0.287004 0.676321 O\n0.557640 0.349889 0.207995 O\n0.442360 0.849889 0.292005 O\n0.442360 0.650111 0.792005 O\n0.557640 0.150111 0.707995 O\n0.467068 0.341710 0.296814 O\n0.532932 0.841710 0.203186 O\n0.532932 0.658290 0.703186 O\n0.467068 0.158290 0.796814 O\n0.500394 0.891825 0.958114 O\n0.499606 0.391825 0.541886 O\n0.499606 0.108175 0.041886 O\n0.500394 0.608175 0.458114 O\n0.150754 0.736717 0.804049 O\n0.849246 0.236717 0.695951 O\n0.849246 0.263283 0.195951 O\n0.150754 0.763283 0.304049 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"K",
"Np",
"H",
"S",
"O"
],
"chemical_system": "H-K-Np-O-S",
"density": 2.8998636752212277,
"density_atomic": 0.06849177530838171,
"volume": 2219.244563535192,
"volume_molar": 8.792502067416901,
"formula_full": "K22 Np4 H18 S20 O88",
"formula_reduced": "K11Np2H9(S5O22)2",
"formula_anonymous": "A2B9C10D11E44",
"energy": -978.0385049,
"energy_per_atom": -6.434463848026316,
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"decomposes_to": null,
"formation_energy": null,
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"band_gap": 0.5550999999999999,
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"is_magnetic": true,
"total_magnetization": 12.6894152,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.565000Z",
"spacegroup": 14
},
{
"id": "mp-1213624",
"created_at": "2022-09-04T14:41:33.743676Z",
"structure_string": "Ga16 Mo24 O96\n1.0\n0.000000 -9.393374 0.000000\n-15.192121 0.000000 5.256648\n-0.043739 0.000000 -16.057564\nGa Mo O\n16 24 96\ndirect\n0.530823 0.816505 0.936925 Ga\n0.469177 0.183495 0.063075 Ga\n0.030823 0.183495 0.563075 Ga\n0.969177 0.816505 0.436925 Ga\n0.968440 0.928016 0.814257 Ga\n0.031560 0.071984 0.185743 Ga\n0.468440 0.071984 0.685743 Ga\n0.531560 0.928016 0.314257 Ga\n0.534244 0.440012 0.817393 Ga\n0.465756 0.559988 0.182607 Ga\n0.034244 0.559988 0.682607 Ga\n0.965756 0.440012 0.317393 Ga\n0.972490 0.315282 0.931578 Ga\n0.027510 0.684718 0.068422 Ga\n0.472490 0.684718 0.568422 Ga\n0.527510 0.315282 0.431578 Ga\n0.249764 0.989412 0.987688 Mo\n0.750236 0.010588 0.012312 Mo\n0.749764 0.010588 0.512312 Mo\n0.250236 0.989412 0.487688 Mo\n0.617010 0.235908 0.876623 Mo\n0.382990 0.764092 0.123377 Mo\n0.117010 0.764092 0.623377 Mo\n0.882990 0.235908 0.376623 Mo\n0.749204 0.513178 0.512410 Mo\n0.250796 0.486822 0.487590 Mo\n0.249204 0.486822 0.987590 Mo\n0.750796 0.513178 0.012410 Mo\n0.877605 0.370666 0.725104 Mo\n0.122395 0.629334 0.274896 Mo\n0.377605 0.629334 0.774896 Mo\n0.622395 0.370666 0.225104 Mo\n0.873777 0.723128 0.871079 Mo\n0.126223 0.276872 0.128921 Mo\n0.373777 0.276872 0.628921 Mo\n0.626223 0.723128 0.371079 Mo\n0.615169 0.879523 0.733139 Mo\n0.384831 0.120477 0.266861 Mo\n0.115169 0.120477 0.766861 Mo\n0.884831 0.879523 0.233139 Mo\n0.377885 0.903220 0.970206 O\n0.622115 0.096780 0.029794 O\n0.877885 0.096780 0.529794 O\n0.122115 0.903220 0.470206 O\n0.597810 0.147863 0.774324 O\n0.402190 0.852137 0.225676 O\n0.097810 0.852137 0.725676 O\n0.902190 0.147863 0.274324 O\n0.002642 0.781203 0.541318 O\n0.997358 0.218797 0.458682 O\n0.502642 0.218797 0.958682 O\n0.497358 0.781203 0.041318 O\n0.679453 0.507284 0.906783 O\n0.320547 0.492716 0.093217 O\n0.179453 0.492716 0.593217 O\n0.820547 0.507284 0.406783 O\n0.568375 0.338074 0.862572 O\n0.431625 0.661926 0.137428 O\n0.068375 0.661926 0.637428 O\n0.931625 0.338074 0.362572 O\n0.837447 0.997931 0.909865 O\n0.162553 0.002069 0.090135 O\n0.337447 0.002069 0.590135 O\n0.662553 0.997931 0.409865 O\n0.887637 0.517204 0.590318 O\n0.112363 0.482796 0.409682 O\n0.387637 0.482796 0.909682 O\n0.612363 0.517204 0.090318 O\n0.584626 0.785171 0.638631 O\n0.415374 0.214829 0.361369 O\n0.084626 0.214829 0.861369 O\n0.915374 0.785171 0.138631 O\n0.566241 0.857259 0.831333 O\n0.433759 0.142741 0.168667 O\n0.066241 0.142741 0.668667 O\n0.933759 0.857259 0.331333 O\n0.992848 0.457636 0.718932 O\n0.007152 0.542364 0.281068 O\n0.492848 0.542364 0.781068 O\n0.507152 0.457636 0.218932 O\n0.396625 0.724851 0.870819 O\n0.603375 0.275149 0.129181 O\n0.896625 0.275149 0.629181 O\n0.103375 0.724851 0.370819 O\n0.834031 0.908813 0.507145 O\n0.165969 0.091187 0.492855 O\n0.334031 0.091187 0.992855 O\n0.665969 0.908813 0.007145 O\n0.800091 0.240808 0.909874 O\n0.199909 0.759192 0.090126 O\n0.300091 0.759192 0.590126 O\n0.699909 0.240808 0.409874 O\n0.513945 0.971595 0.725645 O\n0.486055 0.028405 0.274355 O\n0.013945 0.028405 0.774355 O\n0.986055 0.971595 0.225645 O\n0.897439 0.632662 0.770474 O\n0.102561 0.367338 0.229526 O\n0.397439 0.367338 0.729526 O\n0.602561 0.632662 0.270474 O\n0.686933 0.730641 0.897149 O\n0.313067 0.269359 0.102851 O\n0.186933 0.269359 0.602851 O\n0.813067 0.730641 0.397149 O\n0.926563 0.342906 0.819758 O\n0.073437 0.657094 0.180242 O\n0.426563 0.657094 0.680242 O\n0.573437 0.342906 0.319758 O\n0.859000 0.417879 0.000195 O\n0.140999 0.582121 0.999805 O\n0.359001 0.582121 0.499805 O\n0.641000 0.417879 0.500195 O\n0.976397 0.710590 0.960281 O\n0.023603 0.289410 0.039719 O\n0.476397 0.289410 0.539719 O\n0.523603 0.710590 0.460281 O\n0.925894 0.822537 0.852957 O\n0.074106 0.177463 0.147043 O\n0.425894 0.177463 0.647043 O\n0.574106 0.822537 0.352957 O\n0.692030 0.400992 0.731656 O\n0.307970 0.599008 0.268344 O\n0.192030 0.599008 0.768344 O\n0.807970 0.400992 0.231656 O\n0.644354 0.610560 0.552695 O\n0.355646 0.389440 0.447305 O\n0.144354 0.389440 0.947305 O\n0.855646 0.610560 0.052695 O\n0.123427 0.962347 0.899813 O\n0.876573 0.037653 0.100187 O\n0.623427 0.037653 0.600187 O\n0.376573 0.962347 0.399813 O\n0.803256 0.900724 0.734982 O\n0.196744 0.099276 0.265018 O\n0.303256 0.099276 0.765018 O\n0.696744 0.900724 0.234982 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Ga-Mo-O",
"density": 3.5865959727218626,
"density_atomic": 0.059293910506488336,
"volume": 2293.658806415171,
"volume_molar": 10.156423667386584,
"formula_full": "Ga16 Mo24 O96",
"formula_reduced": "Ga2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -1060.20331728,
"energy_per_atom": -7.795612627058823,
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"energy_uncorrected": -917.40331728,
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"updated_at": "2021-11-28T01:35:30.003000Z",
"spacegroup": 14
},
{
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"updated_at": "2021-11-28T01:36:29.190000Z",
"spacegroup": 2
},
{
"id": "mp-1226951",
"created_at": "2022-09-04T14:41:06.375336Z",
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}
]
}