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"results": [
{
"id": "mp-863408",
"created_at": "2022-09-04T14:40:04.236377Z",
"structure_string": "Li12 Si12 Bi12 O48\n1.0\n7.023350 0.000000 0.000000\n0.000000 9.550094 0.000000\n0.000000 9.399349 16.731104\nLi Si Bi O\n12 12 12 48\ndirect\n0.999972 0.682462 0.080514 Li\n0.011595 0.329393 0.415546 Li\n0.149862 0.999533 0.748253 Li\n0.649862 0.000467 0.751747 Li\n0.511595 0.670607 0.084454 Li\n0.499972 0.317538 0.419486 Li\n0.500028 0.682462 0.580514 Li\n0.488405 0.329393 0.915546 Li\n0.350138 0.999533 0.248253 Li\n0.850138 0.000467 0.251747 Li\n0.988405 0.670607 0.584454 Li\n0.000028 0.317538 0.919486 Li\n0.753170 0.358757 0.592227 Si\n0.744398 0.681741 0.235539 Si\n0.751422 0.969880 0.927300 Si\n0.251422 0.030120 0.572700 Si\n0.244398 0.318259 0.264461 Si\n0.253170 0.641243 0.907773 Si\n0.746830 0.358757 0.092227 Si\n0.755602 0.681741 0.735539 Si\n0.748578 0.969880 0.427300 Si\n0.248578 0.030120 0.072700 Si\n0.255602 0.318259 0.764461 Si\n0.246830 0.641243 0.407773 Si\n0.256916 0.380715 0.594999 Bi\n0.246405 0.690809 0.219200 Bi\n0.255590 0.924543 0.935003 Bi\n0.755590 0.075457 0.564997 Bi\n0.746405 0.309191 0.280800 Bi\n0.756916 0.619285 0.905001 Bi\n0.243084 0.380715 0.094999 Bi\n0.253595 0.690809 0.719200 Bi\n0.244410 0.924543 0.435003 Bi\n0.744410 0.075457 0.064997 Bi\n0.753595 0.309191 0.780800 Bi\n0.743084 0.619285 0.405001 Bi\n0.433711 0.541596 0.404155 O\n0.059829 0.547926 0.400024 O\n0.229426 0.858605 0.068304 O\n0.558838 0.695526 0.180767 O\n0.757068 0.347084 0.506938 O\n0.932127 0.706062 0.179864 O\n0.259706 0.195438 0.727317 O\n0.725514 0.046258 0.830395 O\n0.568739 0.858931 0.976836 O\n0.437798 0.147891 0.537995 O\n0.744383 0.504285 0.322229 O\n0.751054 0.167238 0.657766 O\n0.244383 0.495715 0.177771 O\n0.251054 0.832762 0.842234 O\n0.937798 0.852109 0.962005 O\n0.068739 0.141069 0.523164 O\n0.225514 0.953742 0.669605 O\n0.432127 0.293938 0.320136 O\n0.759706 0.804562 0.772683 O\n0.257068 0.652916 0.993062 O\n0.058838 0.304474 0.319233 O\n0.729426 0.141395 0.431696 O\n0.559829 0.452074 0.099976 O\n0.933711 0.458404 0.095845 O\n0.066289 0.541596 0.904155 O\n0.440171 0.547926 0.900024 O\n0.270574 0.858605 0.568304 O\n0.941162 0.695526 0.680767 O\n0.742932 0.347084 0.006938 O\n0.240294 0.195438 0.227317 O\n0.567873 0.706062 0.679864 O\n0.774486 0.046258 0.330395 O\n0.931261 0.858931 0.476836 O\n0.062202 0.147891 0.037995 O\n0.748946 0.167238 0.157766 O\n0.755617 0.504285 0.822229 O\n0.248946 0.832762 0.342234 O\n0.255617 0.495715 0.677771 O\n0.562202 0.852109 0.462005 O\n0.431261 0.141069 0.023164 O\n0.274486 0.953742 0.169605 O\n0.740294 0.804562 0.272683 O\n0.067873 0.293938 0.820136 O\n0.242932 0.652916 0.493062 O\n0.441162 0.304474 0.819233 O\n0.770574 0.141395 0.931696 O\n0.940171 0.452074 0.599976 O\n0.566289 0.458404 0.595845 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 5.469036837239105,
"density_atomic": 0.07485188290042057,
"volume": 1122.216258898252,
"volume_molar": 8.04540985029271,
"formula_full": "Li12 Si12 Bi12 O48",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy": -580.74913969,
"energy_per_atom": -6.913680234404762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.77313969,
"band_gap": 2.6764,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.475000Z",
"spacegroup": 14
},
{
"id": "mp-766314",
"created_at": "2022-09-04T14:41:35.597348Z",
"structure_string": "Ba2 Ti20 O40\n1.0\n8.493101 0.000000 0.000000\n-3.926168 -9.611653 0.000000\n-3.902364 1.271474 -9.538342\nBa Ti O\n2 20 40\ndirect\n0.998910 0.297077 0.297388 Ba\n0.001090 0.702923 0.702612 Ba\n0.814160 0.397549 0.891234 Ti\n0.822733 0.208531 0.685027 Ti\n0.810465 0.998292 0.487540 Ti\n0.821518 0.808628 0.286416 Ti\n0.819821 0.605892 0.085254 Ti\n0.180179 0.394108 0.914746 Ti\n0.178482 0.191372 0.713584 Ti\n0.189535 0.001708 0.512460 Ti\n0.177267 0.791469 0.314973 Ti\n0.185840 0.602451 0.108766 Ti\n0.472364 0.551299 0.732200 Ti\n0.495288 0.357109 0.541917 Ti\n0.477915 0.154473 0.333489 Ti\n0.478154 0.953929 0.132754 Ti\n0.495785 0.755325 0.940063 Ti\n0.504215 0.244675 0.059937 Ti\n0.521846 0.046071 0.867246 Ti\n0.522085 0.845527 0.666511 Ti\n0.504712 0.642891 0.458083 Ti\n0.527636 0.448701 0.267800 Ti\n0.047737 0.196640 0.831833 O\n0.046553 0.990162 0.634460 O\n0.047951 0.795066 0.439151 O\n0.047493 0.589780 0.233672 O\n0.045852 0.392854 0.037480 O\n0.954148 0.607146 0.962520 O\n0.952507 0.410220 0.766328 O\n0.952049 0.204934 0.560849 O\n0.953447 0.009838 0.365540 O\n0.952263 0.803360 0.168167 O\n0.645187 0.315727 0.268863 O\n0.642620 0.117856 0.069434 O\n0.639380 0.914676 0.867671 O\n0.639840 0.714418 0.666712 O\n0.647517 0.519437 0.473956 O\n0.352483 0.480563 0.526044 O\n0.360160 0.285582 0.333288 O\n0.360620 0.085324 0.132329 O\n0.357380 0.882144 0.930566 O\n0.354813 0.684273 0.731137 O\n0.624891 0.637066 0.933024 O\n0.625030 0.841374 0.137125 O\n0.626882 0.040932 0.334239 O\n0.625743 0.239134 0.533741 O\n0.629804 0.444346 0.737206 O\n0.370196 0.555654 0.262794 O\n0.374257 0.760866 0.466259 O\n0.373118 0.959068 0.665761 O\n0.374970 0.158626 0.862875 O\n0.375109 0.362934 0.066976 O\n0.291597 0.602368 0.970527 O\n0.296068 0.802738 0.179126 O\n0.295679 0.998625 0.374915 O\n0.292502 0.204426 0.573680 O\n0.296258 0.398842 0.777866 O\n0.703742 0.601158 0.222134 O\n0.707498 0.795574 0.426320 O\n0.704321 0.001375 0.625085 O\n0.703932 0.197262 0.820874 O\n0.708403 0.397632 0.029473 O\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 3.99218556121932,
"density_atomic": 0.07962591337877506,
"volume": 778.6409897123592,
"volume_molar": 7.563041357344417,
"formula_full": "Ba2 Ti20 O40",
"formula_reduced": "BaTi10O20",
"formula_anonymous": "AB10C20",
"energy": -575.25623022,
"energy_per_atom": -9.278326293870968,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -547.77623022,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.0060772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.671000Z",
"spacegroup": 2
},
{
"id": "mp-557073",
"created_at": "2022-09-04T14:40:23.090394Z",
"structure_string": "Np4 V16 O48\n1.0\n-4.333136 4.333136 14.602984\n4.333136 -4.333136 14.602984\n4.333136 4.333136 -14.602984\nNp V O\n4 16 48\ndirect\n0.500000 0.000000 0.500000 Np\n0.250000 0.250000 0.000000 Np\n0.750000 0.750000 0.000000 Np\n0.000000 0.500000 0.500000 Np\n0.678108 0.179904 0.211212 V\n0.820096 0.031308 0.498204 V\n0.468692 0.679904 0.501796 V\n0.178108 0.966895 0.498204 V\n0.929904 0.218692 0.001796 V\n0.781308 0.783105 0.711212 V\n0.071892 0.070096 0.288788 V\n0.281308 0.570096 0.998204 V\n0.716895 0.718692 0.288788 V\n0.968692 0.466895 0.788788 V\n0.429904 0.428108 0.711212 V\n0.320096 0.821892 0.788788 V\n0.571892 0.283105 0.001796 V\n0.033105 0.531308 0.211212 V\n0.533105 0.321892 0.501796 V\n0.216895 0.928108 0.998204 V\n0.435594 0.375000 0.560594 O\n0.914565 0.914565 0.000000 O\n0.516038 0.215835 0.161738 O\n0.604300 0.804097 0.338262 O\n0.358518 0.986335 0.241923 O\n0.695903 0.895700 0.661738 O\n0.085435 0.085435 0.000000 O\n0.391482 0.263665 0.258077 O\n0.835435 0.335435 0.500000 O\n0.744412 0.116595 0.758077 O\n0.284165 0.983962 0.838262 O\n0.195903 0.534165 0.800203 O\n0.883405 0.641482 0.627817 O\n0.733962 0.395700 0.199797 O\n0.236335 0.108518 0.741923 O\n0.554097 0.715835 0.699797 O\n0.414565 0.414565 0.000000 O\n0.465835 0.266038 0.661738 O\n0.645700 0.483962 0.699797 O\n0.314406 0.875000 0.939406 O\n0.104300 0.766038 0.800203 O\n0.965835 0.304097 0.199797 O\n0.005588 0.133405 0.741923 O\n0.505588 0.763665 0.872183 O\n0.335435 0.835435 0.500000 O\n0.244412 0.486335 0.627817 O\n0.625000 0.685594 0.560594 O\n0.866595 0.608518 0.872183 O\n0.736335 0.994412 0.127817 O\n0.513665 0.141482 0.758077 O\n0.814406 0.875000 0.439406 O\n0.164565 0.664565 0.500000 O\n0.585435 0.585435 0.000000 O\n0.145700 0.445903 0.161738 O\n0.054097 0.354300 0.838262 O\n0.366595 0.494412 0.258077 O\n0.125000 0.564406 0.939406 O\n0.784165 0.945903 0.300203 O\n0.935594 0.375000 0.060594 O\n0.013665 0.255588 0.372183 O\n0.383405 0.755588 0.241923 O\n0.016038 0.854300 0.300203 O\n0.891482 0.633405 0.127817 O\n0.858518 0.616595 0.372183 O\n0.625000 0.185594 0.060594 O\n0.233962 0.034165 0.338262 O\n0.125000 0.064406 0.439406 O\n0.664565 0.164565 0.500000 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Np",
"V",
"O"
],
"chemical_system": "Np-O-V",
"density": 3.8321371319215762,
"density_atomic": 0.06200156787649618,
"volume": 1096.7464586613742,
"volume_molar": 9.712884635426937,
"formula_full": "Np4 V16 O48",
"formula_reduced": "NpV4O12",
"formula_anonymous": "AB4C12",
"energy": -607.98417651,
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"energy_uncorrected": -547.80817651,
"band_gap": 0.0,
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"total_magnetization": 12.0006349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.848000Z",
"spacegroup": 142
},
{
"id": "mp-1245069",
"created_at": "2022-09-04T14:39:42.134436Z",
"structure_string": "Ga50 N50\n1.0\n12.381196 0.714554 0.119887\n0.702295 11.082496 -0.168241\n0.102247 -0.137489 12.274337\nGa N\n50 50\ndirect\n0.713223 0.690762 0.588805 Ga\n0.259631 0.341974 0.301859 Ga\n0.833110 0.390536 0.846199 Ga\n0.846838 0.562331 0.388402 Ga\n0.512766 0.319423 0.157972 Ga\n0.445864 0.693179 0.591257 Ga\n0.704191 0.941905 0.848891 Ga\n0.205609 0.625575 0.547983 Ga\n0.782561 0.386974 0.138906 Ga\n0.924506 0.554586 0.942318 Ga\n0.888463 0.844834 0.889877 Ga\n0.071566 0.902815 0.048897 Ga\n0.562370 0.534898 0.778295 Ga\n0.617895 0.333753 0.939555 Ga\n0.062410 0.246760 0.601531 Ga\n0.446313 0.699093 0.036790 Ga\n0.792656 0.063041 0.321055 Ga\n0.666416 0.558908 0.008804 Ga\n0.928242 0.557276 0.172400 Ga\n0.979922 0.139753 0.868202 Ga\n0.003488 0.006746 0.232706 Ga\n0.335381 0.498077 0.085779 Ga\n0.972650 0.287745 0.298638 Ga\n0.438906 0.628592 0.242711 Ga\n0.292392 0.625930 0.798406 Ga\n0.391186 0.113235 0.318329 Ga\n0.179264 0.129138 0.186845 Ga\n0.252855 0.580136 0.341362 Ga\n0.906958 0.693451 0.678961 Ga\n0.705485 0.155625 0.833091 Ga\n0.148891 0.413021 0.022275 Ga\n0.592511 0.700333 0.355384 Ga\n0.270258 0.791716 0.959185 Ga\n0.098814 0.592049 0.781483 Ga\n0.561619 0.938142 0.302316 Ga\n0.149953 0.116048 0.985608 Ga\n0.681834 0.902571 0.501656 Ga\n0.645163 0.836169 0.090632 Ga\n0.374341 0.779080 0.413879 Ga\n0.032111 0.757060 0.318415 Ga\n0.823149 0.047130 0.058034 Ga\n0.816485 0.806749 0.184982 Ga\n0.201580 0.174501 0.453113 Ga\n0.074863 0.370441 0.827584 Ga\n0.385053 0.875517 0.194009 Ga\n0.139462 0.673911 0.096743 Ga\n0.004923 0.062430 0.469593 Ga\n0.216330 0.944337 0.388121 Ga\n0.005635 0.480663 0.527986 Ga\n0.598958 0.778816 0.823833 Ga\n0.522114 0.423171 0.413159 N\n0.860296 0.414225 0.665226 N\n0.725179 0.210269 0.568371 N\n0.050908 0.226190 0.752487 N\n0.056031 0.614344 0.623969 N\n0.953082 0.684206 0.836028 N\n0.036773 0.551938 0.056775 N\n0.578161 0.673293 0.688943 N\n0.416767 0.011438 0.594446 N\n0.441903 0.527750 0.964946 N\n0.874620 0.431832 0.266365 N\n0.593125 0.721685 0.981053 N\n0.298382 0.215428 0.724048 N\n0.678352 0.994006 0.017223 N\n0.416790 0.025191 0.839835 N\n0.307094 0.306477 0.761022 N\n0.592562 0.081598 0.061407 N\n0.909157 0.900566 0.659321 N\n0.128921 0.247735 0.309956 N\n0.813485 0.539180 0.060609 N\n0.339641 0.203927 0.979936 N\n0.416563 0.244905 0.997281 N\n0.534852 0.368774 0.662989 N\n0.897773 0.694355 0.279583 N\n0.207575 0.913522 0.700690 N\n0.143675 0.653740 0.252230 N\n0.705257 0.626657 0.441975 N\n0.674703 0.007667 0.385740 N\n0.121609 0.951645 0.687270 N\n0.950838 0.196918 0.155176 N\n0.877627 0.961777 0.590152 N\n0.947786 0.981300 0.958198 N\n0.498054 0.044165 0.602627 N\n0.917036 0.141828 0.354489 N\n0.282333 0.005612 0.249608 N\n0.057674 0.914678 0.370489 N\n0.423025 0.538450 0.856892 N\n0.864785 0.215825 0.105796 N\n0.795449 0.475002 0.618775 N\n0.833650 0.221566 0.864094 N\n0.855431 0.969762 0.197808 N\n0.561167 0.352152 0.353679 N\n0.740190 0.267611 0.497809 N\n0.197970 0.946839 0.970539 N\n0.632861 0.404190 0.089316 N\n0.322230 0.630224 0.645851 N\n0.437228 0.925078 0.849710 N\n0.622802 0.157958 0.125702 N\n0.480656 0.319943 0.610342 N\n0.678558 0.469508 0.864851 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.143879506337119,
"density_atomic": 0.059608539594111436,
"volume": 1677.6119777623057,
"volume_molar": 10.102815470746597,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -565.8652866,
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"energy_uncorrected": -547.8152866,
"band_gap": 0.0767000000000002,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.598000Z",
"spacegroup": 1
},
{
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"spacegroup": 1
},
{
"id": "mp-1245132",
"created_at": "2022-09-04T14:48:06.332373Z",
"structure_string": "Ga50 N50\n1.0\n11.554746 -0.478189 -0.158166\n-0.477064 11.475572 0.222032\n-0.156152 0.206731 11.390147\nGa N\n50 50\ndirect\n0.116900 0.174651 0.401361 Ga\n0.093540 0.527076 0.295413 Ga\n0.863601 0.899154 0.072048 Ga\n0.976915 0.740408 0.928079 Ga\n0.234133 0.333016 0.197509 Ga\n0.523017 0.028648 0.824507 Ga\n0.543391 0.741863 0.724689 Ga\n0.929705 0.315982 0.330730 Ga\n0.262331 0.975034 0.375130 Ga\n0.584767 0.025073 0.288922 Ga\n0.145028 0.780682 0.454702 Ga\n0.405424 0.904073 0.160852 Ga\n0.472497 0.207269 0.138011 Ga\n0.707928 0.351355 0.199436 Ga\n0.991688 0.442638 0.541581 Ga\n0.634069 0.095597 0.007514 Ga\n0.293140 0.044960 0.619502 Ga\n0.311664 0.610723 0.839263 Ga\n0.867904 0.684812 0.576594 Ga\n0.191793 0.489586 0.034711 Ga\n0.732929 0.139587 0.394397 Ga\n0.532542 0.234016 0.601040 Ga\n0.892095 0.623734 0.351371 Ga\n0.882767 0.160464 0.935332 Ga\n0.405453 0.215165 0.404671 Ga\n0.216511 0.827431 0.938312 Ga\n0.828842 0.635175 0.143245 Ga\n0.310748 0.650411 0.270001 Ga\n0.627907 0.769765 0.984531 Ga\n0.948915 0.168738 0.165046 Ga\n0.854527 0.462579 0.753707 Ga\n0.916606 0.168875 0.556533 Ga\n0.519764 0.969476 0.560437 Ga\n0.645036 0.578296 0.565034 Ga\n0.110016 0.792581 0.164102 Ga\n0.071553 0.611393 0.788965 Ga\n0.547015 0.434134 0.713816 Ga\n0.755925 0.932754 0.814869 Ga\n0.776118 0.684696 0.828574 Ga\n0.988739 0.910526 0.356921 Ga\n0.744956 0.396218 0.497859 Ga\n0.938939 0.405014 0.111279 Ga\n0.145694 0.049356 0.150439 Ga\n0.725088 0.057341 0.620572 Ga\n0.534915 0.574185 0.947192 Ga\n0.284575 0.822581 0.644628 Ga\n0.390727 0.697729 0.065707 Ga\n0.430358 0.748039 0.435731 Ga\n0.742751 0.244563 0.745850 Ga\n0.663696 0.416194 0.974701 Ga\n0.448527 0.496593 0.448684 N\n0.343300 0.057806 0.924293 N\n0.435742 0.983376 0.401239 N\n0.457605 0.081356 0.671322 N\n0.961272 0.762414 0.447465 N\n0.717013 0.698926 0.666600 N\n0.850020 0.346674 0.624516 N\n0.456244 0.806870 0.593061 N\n0.890343 0.124159 0.331484 N\n0.377768 0.341420 0.857828 N\n0.625091 0.265985 0.074301 N\n0.473261 0.583772 0.782825 N\n0.245134 0.568576 0.609660 N\n0.776836 0.566577 0.467430 N\n0.169914 0.238367 0.768167 N\n0.007066 0.902669 0.676617 N\n0.118340 0.192848 0.224811 N\n0.734450 0.863639 0.334431 N\n0.260871 0.127924 0.465551 N\n0.751088 0.772711 0.099274 N\n0.997639 0.656191 0.090198 N\n0.049267 0.552192 0.117407 N\n0.325752 0.120403 0.995818 N\n0.157163 0.697362 0.304320 N\n0.585097 0.504052 0.248800 N\n0.292948 0.775803 0.806988 N\n0.963350 0.572592 0.657205 N\n0.519742 0.044925 0.132304 N\n0.565739 0.598313 0.248245 N\n0.997223 0.452508 0.862887 N\n0.705134 0.804182 0.410216 N\n0.022762 0.288255 0.475694 N\n0.970192 0.065732 0.408202 N\n0.195951 0.498663 0.556048 N\n0.254549 0.945780 0.203476 N\n0.001931 0.921563 0.180896 N\n0.403303 0.348363 0.953599 N\n0.031463 0.407923 0.955600 N\n0.092845 0.056242 0.970107 N\n0.786277 0.469416 0.095510 N\n0.753718 0.312269 0.354996 N\n0.386025 0.418929 0.472262 N\n0.479836 0.887969 0.330549 N\n0.130879 0.314845 0.724167 N\n0.044142 0.995997 0.665398 N\n0.782387 0.014694 0.975410 N\n0.585163 0.867893 0.839665 N\n0.116317 0.986236 0.903702 N\n0.382375 0.273737 0.245181 N\n0.700189 0.398102 0.811165 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.613256375217473,
"density_atomic": 0.06636039365512536,
"volume": 1506.9229474390932,
"volume_molar": 9.0749021039523,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -566.08612406,
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"updated_at": "2021-11-28T01:38:22.890000Z",
"spacegroup": 1
},
{
"id": "mp-531591",
"created_at": "2022-09-04T14:40:15.341770Z",
"structure_string": "Mn20 V10 O40\n1.0\n5.356556 0.034395 3.093817\n1.824227 5.026834 3.083829\n0.041821 -0.032736 30.867964\nMn V O\n20 10 40\ndirect\n0.258543 0.254064 0.047768 Mn\n0.140116 0.622752 0.124019 Mn\n0.247716 0.247131 0.251367 Mn\n0.011216 0.011172 0.397947 Mn\n0.627692 0.130300 0.125164 Mn\n0.625901 0.621394 0.124559 Mn\n0.239432 0.240068 0.452359 Mn\n0.622705 0.618857 0.226354 Mn\n0.006966 0.006897 0.598225 Mn\n0.625791 0.625663 0.324586 Mn\n0.008057 0.000556 0.800677 Mn\n0.624200 0.624274 0.424734 Mn\n0.243545 0.240654 0.651801 Mn\n0.625816 0.626016 0.524428 Mn\n0.624339 0.624756 0.624832 Mn\n0.228264 0.256668 0.849731 Mn\n0.625834 0.622790 0.724992 Mn\n0.617841 0.126606 0.926158 Mn\n0.622213 0.631182 0.824832 Mn\n0.615138 0.622097 0.926512 Mn\n0.001872 0.989800 0.002876 V\n0.005571 0.002046 0.199945 V\n0.635832 0.615096 0.026548 V\n0.129213 0.626604 0.325548 V\n0.627056 0.128444 0.325559 V\n0.125377 0.623043 0.524985 V\n0.622835 0.125476 0.525024 V\n0.122916 0.625333 0.725200 V\n0.627699 0.124284 0.724405 V\n0.130929 0.621951 0.923039 V\n0.414373 0.398501 0.069159 O\n0.409948 0.844117 0.069403 O\n0.386216 0.383806 0.170639 O\n0.851065 0.394848 0.071254 O\n0.376912 0.374641 0.282948 O\n0.364636 0.881333 0.175557 O\n0.357968 0.833356 0.281519 O\n0.881736 0.871327 0.074802 O\n0.373495 0.374524 0.368683 O\n0.886122 0.361007 0.175387 O\n0.834266 0.356929 0.281573 O\n0.882997 0.878109 0.177902 O\n0.373812 0.372982 0.481418 O\n0.425945 0.893855 0.366829 O\n0.355465 0.829540 0.481177 O\n0.372779 0.374118 0.568690 O\n0.892545 0.891142 0.271801 O\n0.894410 0.425937 0.366587 O\n0.877216 0.878071 0.367908 O\n0.829140 0.356030 0.480967 O\n0.375189 0.371254 0.682026 O\n0.419028 0.896151 0.568123 O\n0.356103 0.829356 0.681153 O\n0.895440 0.419393 0.568113 O\n0.879086 0.877854 0.480828 O\n0.374819 0.373258 0.767322 O\n0.876505 0.878576 0.567215 O\n0.832276 0.353570 0.680894 O\n0.341048 0.404246 0.879965 O\n0.421567 0.892742 0.769007 O\n0.336900 0.845039 0.881194 O\n0.896769 0.415939 0.768798 O\n0.877418 0.874388 0.681031 O\n0.342187 0.408507 0.967312 O\n0.880585 0.878939 0.767390 O\n0.827548 0.390266 0.877602 O\n0.370170 0.863390 0.979770 O\n0.881536 0.364577 0.978462 O\n0.875477 0.843477 0.886284 O\n0.878678 0.858927 0.979134 O\n",
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"elements": [
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],
"chemical_system": "Mn-O-V",
"density": 4.503515262431984,
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"formula_full": "Mn20 V10 O40",
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},
{
"id": "mp-10448",
"created_at": "2022-09-04T14:45:28.278505Z",
"structure_string": "Tl8 Te4 Mo8 P8 O56\n1.0\n9.229453 0.000000 0.000000\n0.000000 11.503485 0.000000\n0.000000 0.000000 12.656989\nTl Te Mo P O\n8 4 8 8 56\ndirect\n0.526355 0.275596 0.182898 Tl\n0.526355 0.224404 0.817102 Tl\n0.973645 0.775596 0.317102 Tl\n0.973645 0.724404 0.682898 Tl\n0.473645 0.724404 0.817102 Tl\n0.473645 0.775596 0.182898 Tl\n0.026355 0.224404 0.682898 Tl\n0.026355 0.275596 0.317102 Tl\n0.628118 0.250000 0.500000 Te\n0.871882 0.750000 0.000000 Te\n0.371882 0.750000 0.500000 Te\n0.128118 0.250000 0.000000 Te\n0.751069 0.518180 0.377045 Mo\n0.751069 0.981820 0.622955 Mo\n0.748931 0.018180 0.122955 Mo\n0.748931 0.481820 0.877045 Mo\n0.248931 0.481820 0.622955 Mo\n0.248931 0.018180 0.377045 Mo\n0.251069 0.981820 0.877045 Mo\n0.251069 0.518180 0.122955 Mo\n0.635200 0.996047 0.368455 P\n0.635200 0.503953 0.631545 P\n0.864800 0.496047 0.131545 P\n0.864800 0.003953 0.868455 P\n0.364800 0.003953 0.631545 P\n0.364800 0.496047 0.368455 P\n0.135200 0.503953 0.868455 P\n0.135200 0.996047 0.131545 P\n0.641815 0.131097 0.368903 O\n0.641815 0.368903 0.631097 O\n0.858185 0.631097 0.131097 O\n0.858185 0.868903 0.868903 O\n0.358185 0.868903 0.631097 O\n0.358185 0.631097 0.368903 O\n0.141815 0.368903 0.868903 O\n0.141815 0.131097 0.131097 O\n0.520703 0.449525 0.360723 O\n0.520703 0.050475 0.639277 O\n0.979297 0.949525 0.139277 O\n0.979297 0.550475 0.860723 O\n0.479297 0.550475 0.639277 O\n0.479297 0.949525 0.360723 O\n0.020703 0.050475 0.860723 O\n0.020703 0.449525 0.139277 O\n0.706237 0.554131 0.530211 O\n0.706237 0.945869 0.469789 O\n0.793763 0.054131 0.969789 O\n0.793763 0.445869 0.030211 O\n0.312714 0.346375 0.664670 O\n0.293763 0.445869 0.469789 O\n0.206237 0.945869 0.030211 O\n0.206237 0.554131 0.969789 O\n0.687286 0.653625 0.335330 O\n0.687286 0.846375 0.664670 O\n0.812714 0.153625 0.164670 O\n0.812714 0.346375 0.835330 O\n0.264616 0.342590 0.073129 O\n0.264616 0.157410 0.926871 O\n0.235384 0.842590 0.426871 O\n0.235384 0.657410 0.573129 O\n0.735384 0.657410 0.926871 O\n0.735384 0.842590 0.073129 O\n0.764616 0.157410 0.573129 O\n0.764616 0.342590 0.426871 O\n0.273136 0.450747 0.272949 O\n0.273136 0.049253 0.727051 O\n0.226864 0.950747 0.227051 O\n0.226864 0.549253 0.772949 O\n0.726864 0.549253 0.727051 O\n0.726864 0.950747 0.272949 O\n0.773136 0.049253 0.772949 O\n0.773136 0.450747 0.227051 O\n0.436554 0.542592 0.113072 O\n0.436554 0.957408 0.886928 O\n0.063446 0.042592 0.386928 O\n0.063446 0.457408 0.613072 O\n0.563446 0.457408 0.886928 O\n0.563446 0.042592 0.113072 O\n0.936554 0.957408 0.613072 O\n0.936554 0.542592 0.386928 O\n0.187286 0.653625 0.164670 O\n0.187286 0.846375 0.835330 O\n0.312714 0.153625 0.335330 O\n0.293763 0.054131 0.530211 O\n",
"nsites": 84,
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"Mo",
"P",
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],
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"density": 5.0129201405269175,
"density_atomic": 0.06250913516327669,
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"volume_molar": 9.634017082894998,
"formula_full": "Tl8 Te4 Mo8 P8 O56",
"formula_reduced": "Tl2TeMo2(PO7)2",
"formula_anonymous": "AB2C2D2E14",
"energy": -612.14692196,
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"updated_at": "2021-11-28T01:37:01.967000Z",
"spacegroup": 60
}
]
}