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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=82",
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"results": [
{
"id": "mp-1247624",
"created_at": "2022-09-04T14:39:43.871013Z",
"structure_string": "Ca32 Ti12 Mn20 O80\n1.0\n11.194283 -0.078617 -0.184843\n-0.106328 15.446599 -0.001056\n-0.179291 0.008617 11.332815\nCa Ti Mn O\n32 12 20 80\ndirect\n0.975002 0.124021 0.538463 Ca\n0.974974 0.121934 0.034031 Ca\n0.978983 0.620517 0.539958 Ca\n0.978845 0.621716 0.016280 Ca\n0.545470 0.123427 0.479937 Ca\n0.541936 0.122443 0.982148 Ca\n0.545942 0.626040 0.477508 Ca\n0.552605 0.621318 0.977458 Ca\n0.527732 0.374189 0.986408 Ca\n0.511491 0.371107 0.486843 Ca\n0.527589 0.867101 0.978096 Ca\n0.518901 0.872560 0.477075 Ca\n0.954758 0.382793 0.015443 Ca\n0.954423 0.387468 0.516124 Ca\n0.954774 0.879802 0.011822 Ca\n0.954081 0.879243 0.512964 Ca\n0.242375 0.388787 0.265643 Ca\n0.244680 0.394401 0.714827 Ca\n0.244672 0.887099 0.268124 Ca\n0.241073 0.891406 0.746629 Ca\n0.739753 0.378327 0.259197 Ca\n0.749831 0.376738 0.767034 Ca\n0.734682 0.863077 0.246057 Ca\n0.730457 0.859079 0.747489 Ca\n0.227284 0.120492 0.221685 Ca\n0.228434 0.120032 0.732456 Ca\n0.232283 0.621986 0.217814 Ca\n0.219803 0.615355 0.736956 Ca\n0.758530 0.124210 0.255372 Ca\n0.753440 0.125437 0.753524 Ca\n0.774976 0.617591 0.254191 Ca\n0.768191 0.614532 0.752249 Ca\n0.988143 0.996500 0.273828 Ti\n0.981138 0.996234 0.769642 Ti\n0.001521 0.500580 0.271817 Ti\n0.245639 0.973523 0.018806 Ti\n0.235100 0.984837 0.514046 Ti\n0.246570 0.469506 0.014663 Ti\n0.264158 0.246112 0.941821 Ti\n0.262754 0.232903 0.446916 Ti\n0.265121 0.743260 0.943184 Ti\n0.994006 0.254383 0.283707 Ti\n0.994671 0.255573 0.784114 Ti\n0.005340 0.752370 0.279264 Ti\n0.993982 0.495513 0.761888 Mn\n0.500837 0.991548 0.225184 Mn\n0.496739 0.993171 0.726213 Mn\n0.500826 0.500256 0.233366 Mn\n0.494443 0.490511 0.725932 Mn\n0.228099 0.526306 0.505230 Mn\n0.742182 0.999765 0.993968 Mn\n0.743012 0.999758 0.496166 Mn\n0.750837 0.500635 0.003168 Mn\n0.740928 0.501059 0.502245 Mn\n0.274946 0.735071 0.446373 Mn\n0.744674 0.247977 0.009779 Mn\n0.744604 0.250785 0.507023 Mn\n0.753495 0.747895 0.999533 Mn\n0.752073 0.749447 0.500222 Mn\n0.993572 0.755736 0.773431 Mn\n0.499662 0.252808 0.251458 Mn\n0.500170 0.253691 0.752078 Mn\n0.507531 0.742479 0.245807 Mn\n0.493242 0.746438 0.746050 Mn\n0.567141 0.250530 0.090184 O\n0.569186 0.250868 0.591794 O\n0.599330 0.755760 0.092690 O\n0.555615 0.753609 0.582682 O\n0.385764 0.179400 0.367272 O\n0.384469 0.185713 0.872253 O\n0.397505 0.663201 0.341314 O\n0.391585 0.684880 0.882924 O\n0.921555 0.238466 0.419630 O\n0.919708 0.237394 0.919214 O\n0.934738 0.737434 0.417636 O\n0.908361 0.743974 0.927145 O\n0.172549 0.250294 0.306389 O\n0.175608 0.258367 0.801915 O\n0.175633 0.752904 0.286550 O\n0.184004 0.755851 0.803323 O\n0.654230 0.231953 0.345072 O\n0.654675 0.234681 0.845907 O\n0.664605 0.727244 0.347129 O\n0.650677 0.723830 0.838379 O\n0.876902 0.269361 0.165580 O\n0.880578 0.266995 0.662862 O\n0.887460 0.781543 0.167931 O\n0.859114 0.777376 0.644277 O\n0.357368 0.527256 0.109962 O\n0.347753 0.518253 0.643939 O\n0.355526 0.030155 0.115483 O\n0.350540 0.031412 0.617797 O\n0.871729 0.478004 0.163818 O\n0.840864 0.477927 0.647152 O\n0.866340 0.975164 0.169772 O\n0.858651 0.975558 0.667520 O\n0.198765 0.016931 0.361689 O\n0.224592 0.010098 0.868994 O\n0.171453 0.511887 0.337317 O\n0.211924 0.500721 0.865755 O\n0.627833 0.030433 0.341107 O\n0.624692 0.032962 0.841895 O\n0.645859 0.522203 0.348013 O\n0.625038 0.515639 0.838000 O\n0.904431 0.016019 0.410376 O\n0.899255 0.015651 0.908792 O\n0.913905 0.518020 0.401236 O\n0.894763 0.510335 0.902907 O\n0.113466 0.467870 0.102112 O\n0.094509 0.478223 0.620167 O\n0.112734 0.976017 0.108894 O\n0.106251 0.976534 0.612225 O\n0.604156 0.490929 0.091818 O\n0.578144 0.495708 0.584320 O\n0.598962 0.982450 0.081852 O\n0.596898 0.984674 0.583264 O\n0.019955 0.375649 0.306071 O\n0.010545 0.374910 0.808788 O\n0.031838 0.883508 0.316598 O\n0.034335 0.888716 0.815491 O\n0.448336 0.379125 0.290771 O\n0.441653 0.376405 0.794621 O\n0.453633 0.868322 0.280409 O\n0.444382 0.872835 0.787440 O\n0.010460 0.123411 0.238678 O\n0.014822 0.122056 0.745771 O\n0.004814 0.626930 0.227159 O\n0.999736 0.620944 0.745002 O\n0.178391 0.179357 0.035434 O\n0.178401 0.165533 0.544316 O\n0.178669 0.672400 0.028946 O\n0.183638 0.653680 0.545463 O\n0.755674 0.120341 0.047041 O\n0.755828 0.122091 0.544644 O\n0.762292 0.625287 0.044492 O\n0.756437 0.627125 0.542383 O\n0.297490 0.338043 0.510607 O\n0.299410 0.352292 0.021354 O\n0.285897 0.871925 0.496591 O\n0.295048 0.856318 0.014105 O\n0.745267 0.377886 0.464694 O\n0.746153 0.376138 0.975413 O\n0.747094 0.874184 0.455039 O\n0.745370 0.874539 0.957200 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.590317180700464,
"density_atomic": 0.0735072117602694,
"volume": 1958.9914588194447,
"volume_molar": 8.192584939339195,
"formula_full": "Ca32 Ti12 Mn20 O80",
"formula_reduced": "Ca8Ti3Mn5O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1161.01385337,
"energy_per_atom": -8.062596203958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.69385337,
"band_gap": 0.4654999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.571000Z",
"spacegroup": 1
},
{
"id": "mp-1233513",
"created_at": "2022-09-04T14:39:43.884448Z",
"structure_string": "K2 Gd2 Mg1 Mo4 O16\n1.0\n-4.605336 -5.518221 3.533746\n4.218989 -5.160462 -3.466791\n4.368920 5.476217 3.972445\nK Gd Mg Mo O\n2 2 1 4 16\ndirect\n0.447767 0.267069 0.323005 K\n0.579396 0.767157 0.720536 K\n0.035606 0.750702 0.244549 Gd\n0.975434 0.250227 0.771169 Gd\n0.360852 0.011052 0.883748 Mg\n0.983596 0.296593 0.297405 Mo\n0.995385 0.684119 0.692822 Mo\n0.521124 0.712679 0.201506 Mo\n0.488446 0.308425 0.799314 Mo\n0.656945 0.212835 0.048592 O\n0.339514 0.782489 0.951347 O\n0.688441 0.630830 0.435697 O\n0.291959 0.377671 0.552262 O\n0.728441 0.966026 0.395236 O\n0.273997 0.026080 0.610141 O\n0.037444 0.376716 0.134770 O\n0.943390 0.620698 0.863237 O\n0.057561 0.635597 0.478778 O\n0.928938 0.354352 0.517257 O\n0.668974 0.614904 0.050812 O\n0.338050 0.392581 0.953763 O\n0.953342 0.027214 0.179011 O\n0.078825 0.987052 0.828139 O\n0.344577 0.742013 0.276965 O\n0.648065 0.249564 0.706605 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"K",
"Gd",
"Mg",
"Mo",
"O"
],
"chemical_system": "Gd-K-Mg-Mo-O",
"density": 5.095854955259982,
"density_atomic": 0.07259971082080804,
"volume": 344.3539887053471,
"volume_molar": 8.294992765004201,
"formula_full": "K2 Gd2 Mg1 Mo4 O16",
"formula_reduced": "K2Gd2Mg(MoO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -216.44408373000005,
"energy_per_atom": -8.657763349200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.64408373,
"band_gap": 1.477,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.327000Z",
"spacegroup": 1
},
{
"id": "mp-695554",
"created_at": "2022-09-04T14:39:43.888283Z",
"structure_string": "Mg7 V1 Fe1 Mo15 O56\n1.0\n8.510469 0.000000 0.000000\n-0.028281 9.242172 0.000000\n-1.930807 -0.023998 16.120583\nMg V Fe Mo O\n7 1 1 15 56\ndirect\n0.592680 0.506898 0.593609 Mg\n0.340779 0.992070 0.845173 Mg\n0.092664 0.500027 0.096343 Mg\n0.157210 0.006930 0.655863 Mg\n0.845771 0.996712 0.339143 Mg\n0.906895 0.492938 0.907131 Mg\n0.407698 0.493546 0.405026 Mg\n0.036232 0.139778 0.171945 V\n0.663816 0.008379 0.157743 Fe\n0.743390 0.117827 0.947454 Mo\n0.538237 0.138907 0.672711 Mo\n0.504447 0.618545 0.802965 Mo\n0.245307 0.118760 0.445834 Mo\n0.211780 0.639361 0.576837 Mo\n0.287607 0.361087 0.923471 Mo\n0.004193 0.618580 0.302711 Mo\n0.995467 0.381205 0.697193 Mo\n0.961409 0.861061 0.828161 Mo\n0.711979 0.641713 0.078734 Mo\n0.789000 0.360328 0.423051 Mo\n0.754000 0.882117 0.550737 Mo\n0.499459 0.377821 0.196473 Mo\n0.460377 0.861091 0.325703 Mo\n0.256926 0.885808 0.056979 Mo\n0.892995 0.990345 0.909542 O\n0.792807 0.299341 0.930366 O\n0.697895 0.165047 0.747846 O\n0.696150 0.571166 0.847972 O\n0.493543 0.309311 0.627254 O\n0.553139 0.071896 0.900827 O\n0.492728 0.593836 0.693911 O\n0.395350 0.991141 0.406274 O\n0.457005 0.799177 0.823948 O\n0.373944 0.573471 0.523404 O\n0.447376 0.335917 0.998559 O\n0.376161 0.072633 0.726247 O\n0.293890 0.299833 0.426190 O\n0.354973 0.491134 0.842486 O\n0.182733 0.159597 0.247073 O\n0.258020 0.092955 0.554827 O\n0.197209 0.572348 0.346284 O\n0.256388 0.809778 0.622813 O\n0.243328 0.191161 0.877045 O\n0.245919 0.910379 0.947588 O\n0.145208 0.509003 0.657854 O\n0.997935 0.302089 0.124864 O\n0.052662 0.071689 0.402855 O\n0.988970 0.594903 0.193443 O\n0.123675 0.927240 0.774861 O\n0.052227 0.664107 0.501722 O\n0.125443 0.429073 0.976056 O\n0.042908 0.200357 0.676494 O\n0.956286 0.798799 0.323860 O\n0.872877 0.577780 0.025281 O\n0.947916 0.335467 0.498622 O\n0.868893 0.067661 0.220213 O\n0.006647 0.406186 0.806243 O\n0.945860 0.928556 0.596248 O\n0.005810 0.690728 0.873355 O\n0.854467 0.491285 0.342352 O\n0.744364 0.089085 0.056046 O\n0.753652 0.813297 0.126784 O\n0.743486 0.190361 0.376738 O\n0.803576 0.428220 0.652623 O\n0.742281 0.907479 0.441609 O\n0.802336 0.835742 0.752773 O\n0.645130 0.508959 0.157716 O\n0.706315 0.701297 0.572097 O\n0.622578 0.928903 0.270816 O\n0.552834 0.666713 0.003979 O\n0.625807 0.427487 0.475246 O\n0.554648 0.196660 0.176404 O\n0.605352 0.008737 0.591622 O\n0.509170 0.403953 0.304782 O\n0.454242 0.934151 0.101222 O\n0.507910 0.691168 0.370580 O\n0.309026 0.422858 0.151330 O\n0.301406 0.833873 0.251152 O\n0.208095 0.703827 0.076346 O\n0.111129 0.010347 0.094367 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Mg",
"V",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mg-Mo-O-V",
"density": 3.420676259232867,
"density_atomic": 0.06309307614973077,
"volume": 1267.9679749667964,
"volume_molar": 9.544852030527755,
"formula_full": "Mg7 V1 Fe1 Mo15 O56",
"formula_reduced": "Mg7VFeMo15O56",
"formula_anonymous": "ABC7D15E56",
"energy": -643.77708882,
"energy_per_atom": -8.047213610250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -553.31908882,
"band_gap": 2.0652,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9994525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.138000Z",
"spacegroup": 1
},
{
"id": "mp-1337931",
"created_at": "2022-09-04T14:39:43.916234Z",
"structure_string": "Rh12 S12 Cl60\n1.0\n3.538323 13.539631 0.000000\n-3.538323 13.539631 0.000000\n0.000000 13.420754 24.041449\nRh S Cl\n12 12 60\ndirect\n0.937605 0.839838 0.937789 Rh\n0.315045 0.060078 0.415609 Rh\n0.060078 0.315045 0.915609 Rh\n0.018006 0.637241 0.852513 Rh\n0.684955 0.939922 0.584391 Rh\n0.160162 0.062395 0.562211 Rh\n0.062395 0.160162 0.062211 Rh\n0.939922 0.684955 0.084391 Rh\n0.362759 0.981994 0.647487 Rh\n0.637241 0.018006 0.352513 Rh\n0.839838 0.937605 0.437789 Rh\n0.981994 0.362759 0.147487 Rh\n0.919853 0.294750 0.913654 S\n0.294750 0.919853 0.413654 S\n0.754366 0.539244 0.217291 S\n0.705250 0.080147 0.586346 S\n0.080147 0.705250 0.086346 S\n0.729098 0.129171 0.881507 S\n0.245634 0.460756 0.782709 S\n0.270902 0.870829 0.118493 S\n0.539244 0.754366 0.717291 S\n0.460756 0.245634 0.282709 S\n0.129171 0.729098 0.381507 S\n0.870829 0.270902 0.618493 S\n0.173049 0.213076 0.567467 Cl\n0.376506 0.442607 0.068251 Cl\n0.935186 0.314398 0.832888 Cl\n0.557393 0.623494 0.431749 Cl\n0.532289 0.145146 0.501238 Cl\n0.442607 0.376506 0.568251 Cl\n0.695862 0.853774 0.159877 Cl\n0.685602 0.064814 0.667112 Cl\n0.145146 0.532289 0.001238 Cl\n0.583456 0.338137 0.918001 Cl\n0.661863 0.416544 0.581999 Cl\n0.373414 0.140666 0.641943 Cl\n0.140666 0.373414 0.141943 Cl\n0.335371 0.838904 0.638852 Cl\n0.213076 0.173049 0.067467 Cl\n0.328400 0.544253 0.735299 Cl\n0.120887 0.881958 0.313835 Cl\n0.904462 0.150489 0.056929 Cl\n0.270608 0.012210 0.978148 Cl\n0.139526 0.302448 0.340058 Cl\n0.826951 0.786924 0.432533 Cl\n0.544253 0.328400 0.235299 Cl\n0.623494 0.557393 0.931749 Cl\n0.314398 0.935186 0.332888 Cl\n0.446088 0.888212 0.773012 Cl\n0.664629 0.161096 0.361148 Cl\n0.838904 0.335371 0.138852 Cl\n0.338137 0.583456 0.418001 Cl\n0.302448 0.139526 0.840058 Cl\n0.621513 0.856877 0.357909 Cl\n0.450334 0.669011 0.764463 Cl\n0.780113 0.661052 0.083700 Cl\n0.849511 0.095538 0.443071 Cl\n0.053313 0.195263 0.705256 Cl\n0.012210 0.270608 0.478148 Cl\n0.095538 0.849511 0.943071 Cl\n0.161096 0.664629 0.861148 Cl\n0.118042 0.879113 0.186165 Cl\n0.114426 0.541778 0.727684 Cl\n0.661052 0.780113 0.583700 Cl\n0.060281 0.681161 0.167909 Cl\n0.854854 0.467711 0.998762 Cl\n0.888212 0.446088 0.273012 Cl\n0.853774 0.695862 0.659877 Cl\n0.786924 0.826951 0.932533 Cl\n0.219887 0.338948 0.916300 Cl\n0.805608 0.939715 0.793884 Cl\n0.987790 0.729392 0.521852 Cl\n0.467711 0.854854 0.498762 Cl\n0.150489 0.904462 0.556929 Cl\n0.881958 0.120887 0.813835 Cl\n0.416544 0.661863 0.081999 Cl\n0.338948 0.219887 0.416300 Cl\n0.671600 0.455747 0.264701 Cl\n0.879113 0.118042 0.686165 Cl\n0.939715 0.805608 0.293884 Cl\n0.541778 0.114426 0.227684 Cl\n0.859334 0.626586 0.858057 Cl\n0.195263 0.053313 0.205256 Cl\n0.729392 0.987790 0.021852 Cl\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Rh",
"S",
"Cl"
],
"chemical_system": "Cl-Rh-S",
"density": 2.7009570834905796,
"density_atomic": 0.036465682551741416,
"volume": 2303.5356565947122,
"volume_molar": 16.514542821062356,
"formula_full": "Rh12 S12 Cl60",
"formula_reduced": "RhSCl5",
"formula_anonymous": "ABC5",
"energy": -321.62101871,
"energy_per_atom": -3.8288216513095237,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -284.78101871,
"band_gap": 1.3047,
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"is_magnetic": false,
"total_magnetization": 0.0015822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.871000Z",
"spacegroup": 1
},
{
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"structure_string": "Na12 Ti24 O54\n1.0\n8.870648 0.000000 0.000000\n-0.002717 10.726197 0.000000\n-4.425447 -2.574077 11.373841\nNa Ti O\n12 24 54\ndirect\n0.963315 0.100441 0.286674 Na\n0.864259 0.397270 0.726152 Na\n0.194754 0.397036 0.724621 Na\n0.529210 0.406766 0.724799 Na\n0.383716 0.297372 0.144785 Na\n0.756037 0.305477 0.141242 Na\n0.911393 0.695697 0.857939 Na\n0.288606 0.707120 0.853006 Na\n0.137888 0.594624 0.276405 Na\n0.471518 0.603782 0.274090 Na\n0.801987 0.604248 0.273139 Na\n0.682153 0.899452 0.713980 Na\n0.103814 0.182979 0.873539 Ti\n0.438273 0.187842 0.877546 Ti\n0.952709 0.117878 0.569201 Ti\n0.285673 0.118495 0.570829 Ti\n0.771761 0.194251 0.876883 Ti\n0.615065 0.125178 0.563895 Ti\n0.002661 0.009790 0.008966 Ti\n0.333212 0.501142 0.998897 Ti\n0.721399 0.370679 0.440103 Ti\n0.384281 0.370490 0.440254 Ti\n0.057887 0.379774 0.447386 Ti\n0.662676 0.510584 0.991869 Ti\n0.608371 0.618626 0.551487 Ti\n0.005622 0.490622 0.009416 Ti\n0.943605 0.626863 0.557262 Ti\n0.282112 0.628093 0.559183 Ti\n0.662891 0.992413 0.992785 Ti\n0.331456 0.999943 0.999980 Ti\n0.051829 0.874774 0.436435 Ti\n0.381113 0.881206 0.428960 Ti\n0.895308 0.807264 0.122973 Ti\n0.714119 0.882501 0.431461 Ti\n0.228582 0.812235 0.122750 Ti\n0.562948 0.818540 0.126893 Ti\n0.596128 0.059740 0.849552 O\n0.258186 0.060314 0.850612 O\n0.922774 0.061299 0.853081 O\n0.129735 0.008490 0.593202 O\n0.465357 0.009706 0.592716 O\n0.793513 0.009660 0.592382 O\n0.696169 0.219263 0.726432 O\n0.029852 0.218739 0.726438 O\n0.364060 0.218841 0.726892 O\n0.301639 0.304129 0.938714 O\n0.971784 0.304925 0.939689 O\n0.635593 0.305399 0.939524 O\n0.090641 0.217854 0.515884 O\n0.424026 0.220174 0.516714 O\n0.759705 0.221139 0.517231 O\n0.855371 0.123397 0.050093 O\n0.190475 0.124145 0.043865 O\n0.521334 0.124603 0.041034 O\n0.169908 0.316364 0.346830 O\n0.840917 0.317929 0.342278 O\n0.504929 0.323250 0.342511 O\n0.779946 0.510585 0.891002 O\n0.441844 0.514120 0.888113 O\n0.113708 0.516160 0.893335 O\n0.617306 0.444566 0.568056 O\n0.949922 0.446512 0.568172 O\n0.285094 0.447488 0.569555 O\n0.714629 0.551383 0.429328 O\n0.381310 0.551436 0.429629 O\n0.048539 0.553811 0.430392 O\n0.551956 0.483742 0.106143 O\n0.224571 0.487498 0.111698 O\n0.886146 0.489900 0.109509 O\n0.160336 0.672797 0.656298 O\n0.825076 0.678865 0.655671 O\n0.496817 0.681162 0.653567 O\n0.478496 0.876335 0.958393 O\n0.145833 0.875916 0.958031 O\n0.812342 0.877880 0.951944 O\n0.906409 0.778045 0.481818 O\n0.242180 0.778741 0.483231 O\n0.576439 0.782316 0.485065 O\n0.030572 0.694939 0.060444 O\n0.695595 0.695931 0.061895 O\n0.365151 0.696558 0.060639 O\n0.303155 0.780372 0.273060 O\n0.636316 0.782584 0.274025 O\n0.970759 0.782418 0.273767 O\n0.872834 0.990914 0.408031 O\n0.201986 0.989821 0.408022 O\n0.536241 0.991399 0.406855 O\n0.744424 0.940446 0.148601 O\n0.407550 0.940005 0.149805 O\n0.071897 0.940293 0.150870 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.5117270143456905,
"density_atomic": 0.08316378394202796,
"volume": 1082.2018399588148,
"volume_molar": 7.241302012181084,
"formula_full": "Na12 Ti24 O54",
"formula_reduced": "Na2Ti4O9",
"formula_anonymous": "A2B4C9",
"energy": -761.7090198699998,
"energy_per_atom": -8.46343355411111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.61101987,
"band_gap": 2.4417000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.374000Z",
"spacegroup": 1
},
{
"id": "mp-1238822",
"created_at": "2022-09-04T14:39:44.328141Z",
"structure_string": "Ti8 Cr8 Cu8 S32\n1.0\n11.414013 0.003188 -0.017681\n0.001743 6.899164 -0.050228\n-0.018439 -0.087169 11.935791\nTi Cr Cu S\n8 8 8 32\ndirect\n0.090102 0.897806 0.681028 Ti\n0.911146 0.107131 0.182013 Ti\n0.409044 0.883503 0.184576 Ti\n0.587176 0.102199 0.684957 Ti\n0.866290 0.616881 0.833027 Ti\n0.369639 0.383901 0.831475 Ti\n0.630789 0.599524 0.330155 Ti\n0.871339 0.393587 0.487046 Ti\n0.123627 0.363490 0.330498 Cr\n0.158401 0.623439 0.951670 Cr\n0.342828 0.631554 0.455117 Cr\n0.657816 0.383350 0.953768 Cr\n0.141205 0.130344 0.973028 Cr\n0.853670 0.868088 0.471484 Cr\n0.356910 0.135990 0.469249 Cr\n0.645280 0.877284 0.970347 Cr\n0.117377 0.371638 0.684954 Cu\n0.887924 0.626499 0.186069 Cu\n0.393006 0.381528 0.185959 Cu\n0.607560 0.621264 0.685605 Cu\n0.122711 0.883475 0.324978 Cu\n0.879266 0.122845 0.817104 Cu\n0.377060 0.886398 0.820546 Cu\n0.622972 0.128045 0.321037 Cu\n0.024068 0.860875 0.878950 S\n0.974831 0.129633 0.380567 S\n0.474921 0.867145 0.382323 S\n0.526318 0.138239 0.884263 S\n0.035184 0.361743 0.143034 S\n0.958864 0.634985 0.636680 S\n0.458694 0.348425 0.640945 S\n0.537882 0.630637 0.142542 S\n0.021934 0.388240 0.877699 S\n0.978672 0.613250 0.371074 S\n0.473894 0.389188 0.382613 S\n0.522813 0.614241 0.878587 S\n0.034615 0.862170 0.141076 S\n0.965175 0.146533 0.636722 S\n0.467214 0.851957 0.643628 S\n0.529741 0.129794 0.144028 S\n0.214196 0.885808 0.520753 S\n0.784537 0.126641 0.019796 S\n0.285077 0.879802 0.017033 S\n0.716810 0.125056 0.520710 S\n0.215864 0.377081 0.509941 S\n0.784648 0.633274 0.017193 S\n0.282970 0.371299 0.015172 S\n0.714005 0.627940 0.517667 S\n0.230576 0.118925 0.789764 S\n0.763272 0.877813 0.290103 S\n0.264944 0.120383 0.289470 S\n0.736438 0.884161 0.789986 S\n0.238209 0.629000 0.771809 S\n0.767938 0.367318 0.286762 S\n0.256854 0.616010 0.279009 S\n0.735707 0.372672 0.772416 S\n",
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"elements": [
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"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ti",
"density": 4.122566102922051,
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"volume": 939.8572112195325,
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"formula_full": "Ti8 Cr8 Cu8 S32",
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"updated_at": "2021-11-28T01:34:34.845000Z",
"spacegroup": 1
}
]
}