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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=111",
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"results": [
{
"id": "mp-1367296",
"created_at": "2022-09-04T14:40:07.607023Z",
"structure_string": "Li1 V4 O1 F11\n1.0\n-5.257692 0.000000 0.000000\n2.596333 4.874587 0.000000\n-0.068294 -2.902394 -8.556727\nLi V O F\n1 4 1 11\ndirect\n0.858129 0.085091 0.629714 Li\n0.751272 0.250705 0.242874 V\n0.500766 0.500299 0.498851 V\n0.239024 0.755663 0.761683 V\n0.004993 0.996440 0.991536 V\n0.068714 0.933003 0.816878 O\n0.930648 0.687016 0.569565 F\n0.931828 0.075294 0.176953 F\n0.989419 0.626857 0.134192 F\n0.525771 0.876052 0.379191 F\n0.427015 0.583801 0.672451 F\n0.436537 0.182184 0.069443 F\n0.566803 0.808132 0.930600 F\n0.570930 0.420151 0.323383 F\n0.508451 0.134804 0.622894 F\n0.998980 0.363192 0.870417 F\n0.057772 0.302083 0.441744 F\n",
"nsites": 17,
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"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.299019519661159,
"density_atomic": 0.07751902078400949,
"volume": 219.30101577736565,
"volume_molar": 7.768597563660451,
"formula_full": "Li1 V4 O1 F11",
"formula_reduced": "LiV4OF11",
"formula_anonymous": "ABC4D11",
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"band_gap": 0.7704,
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"updated_at": "2021-11-28T01:34:46.352000Z",
"spacegroup": 1
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{
"id": "mp-1233905",
"created_at": "2022-09-04T14:40:07.656592Z",
"structure_string": "Mg1 V4 Ge4 O16\n1.0\n4.330855 0.017238 -0.297884\n0.027865 4.615321 0.174958\n0.862772 0.414318 12.863276\nMg V Ge O\n1 4 4 16\ndirect\n0.636712 0.951388 0.568060 Mg\n0.145810 0.527785 0.559971 V\n0.500896 0.762907 0.070201 V\n0.493991 0.285264 0.947084 V\n0.031527 0.178128 0.395887 V\n0.002723 0.818941 0.829056 Ge\n0.534871 0.353062 0.731637 Ge\n0.515730 0.714882 0.300419 Ge\n0.998129 0.247911 0.168851 Ge\n0.227799 0.038974 0.281938 O\n0.277858 0.507931 0.405271 O\n0.243547 0.092360 0.061742 O\n0.151768 0.032718 0.538098 O\n0.280283 0.567519 0.180817 O\n0.268649 0.136824 0.829526 O\n0.215122 0.626765 0.715927 O\n0.252515 0.617396 0.945114 O\n0.756815 0.437301 0.061587 O\n0.787850 0.395406 0.286374 O\n0.729913 0.912457 0.180663 O\n0.744090 0.491881 0.836651 O\n0.711252 0.898958 0.410060 O\n0.752126 0.964924 0.945274 O\n0.638707 0.478410 0.592815 O\n0.757568 0.015465 0.718087 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"V",
"Ge",
"O"
],
"chemical_system": "Ge-Mg-O-V",
"density": 4.986002136300144,
"density_atomic": 0.09690671696146225,
"volume": 257.98005322935427,
"volume_molar": 6.2143687752778565,
"formula_full": "Mg1 V4 Ge4 O16",
"formula_reduced": "MgV4(GeO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -189.25527611,
"energy_per_atom": -7.570211044400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.46327611,
"band_gap": 0.3097999999999992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.533000Z",
"spacegroup": 1
},
{
"id": "mp-755979",
"created_at": "2022-09-04T14:40:07.668722Z",
"structure_string": "V4 Co2 O12\n1.0\n2.505685 -1.508890 -4.239552\n-2.101732 7.360972 -4.152021\n2.927826 1.669982 4.097517\nV Co O\n4 2 12\ndirect\n0.965432 0.988271 0.964329 V\n0.726794 0.232392 0.458316 V\n0.464610 0.487348 0.963472 V\n0.226249 0.732677 0.457858 V\n0.559315 0.849609 0.107495 Co\n0.060597 0.350693 0.110017 Co\n0.511586 0.378981 0.279927 O\n0.011244 0.879336 0.280311 O\n0.475543 0.068539 0.287223 O\n0.974085 0.568861 0.284978 O\n0.943269 0.192510 0.278502 O\n0.443418 0.692860 0.279280 O\n0.608003 0.338686 0.797445 O\n0.110124 0.839839 0.798423 O\n0.097562 0.432559 0.780733 O\n0.599014 0.932550 0.780956 O\n0.988634 0.143011 0.797660 O\n0.486922 0.642081 0.796273 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"Co",
"O"
],
"chemical_system": "Co-O-V",
"density": 4.169666313855101,
"density_atomic": 0.08799913308632318,
"volume": 204.5474696022609,
"volume_molar": 6.843409189147979,
"formula_full": "V4 Co2 O12",
"formula_reduced": "V2CoO6",
"formula_anonymous": "AB2C6",
"energy": -146.48032529,
"energy_per_atom": -8.137795849444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.16032529,
"band_gap": 1.5598000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.739000Z",
"spacegroup": 1
},
{
"id": "mp-531717",
"created_at": "2022-09-04T14:40:07.727699Z",
"structure_string": "La15 Mn15 O48\n1.0\n7.866896 0.000000 0.000000\n-3.776664 8.716829 0.000000\n-3.898184 -1.884953 14.089713\nLa Mn O\n15 15 48\ndirect\n0.056313 0.712275 0.942969 La\n0.182861 0.066309 0.818919 La\n0.303351 0.436237 0.683634 La\n0.576634 0.700062 0.940603 La\n0.701327 0.060977 0.818633 La\n0.438988 0.822703 0.557473 La\n0.803801 0.430176 0.680866 La\n0.941697 0.815995 0.559733 La\n0.687252 0.554521 0.314766 La\n0.816292 0.935810 0.182149 La\n0.061587 0.184524 0.437780 La\n0.191014 0.563292 0.312870 La\n0.946326 0.291541 0.061021 La\n0.305436 0.945058 0.188322 La\n0.422506 0.296132 0.063887 La\n0.126851 0.381694 0.875110 Mn\n0.249286 0.749914 0.750480 Mn\n0.625617 0.376009 0.874627 Mn\n0.375696 0.124901 0.625774 Mn\n0.500906 0.498494 0.499466 Mn\n0.744392 0.746818 0.746910 Mn\n0.872584 0.125312 0.623144 Mn\n0.624710 0.879776 0.372783 Mn\n0.749938 0.248463 0.251264 Mn\n0.995488 0.496576 0.499227 Mn\n0.128439 0.876357 0.375572 Mn\n0.873499 0.619173 0.125595 Mn\n0.258110 0.251368 0.255113 Mn\n0.373686 0.625039 0.124855 Mn\n0.501052 0.000009 0.999956 Mn\n0.248133 0.580577 0.828995 O\n0.381852 0.362043 0.899361 O\n0.260861 0.014495 0.977879 O\n0.620079 0.203140 0.953418 O\n0.460355 0.224977 0.761208 O\n0.418973 0.897660 0.867622 O\n0.469306 0.335273 0.585507 O\n0.826525 0.847232 0.870879 O\n0.634709 0.118231 0.651383 O\n0.785656 0.530812 0.988756 O\n0.489168 0.757079 0.720467 O\n0.634602 0.545687 0.792661 O\n0.857256 0.952920 0.704172 O\n0.006010 0.741649 0.774398 O\n0.727166 0.967980 0.511043 O\n0.867697 0.388939 0.847708 O\n0.667592 0.649698 0.615021 O\n0.025807 0.189109 0.919148 O\n0.747462 0.074095 0.318670 O\n0.086062 0.603582 0.634554 O\n0.881704 0.865965 0.394340 O\n0.037202 0.273865 0.743400 O\n0.751648 0.522354 0.481785 O\n0.924867 0.306911 0.556895 O\n0.104915 0.700828 0.450478 O\n0.264408 0.505191 0.522058 O\n0.955569 0.718813 0.257422 O\n0.117613 0.131149 0.605083 O\n0.914860 0.399535 0.365156 O\n0.265790 0.920361 0.675758 O\n0.978045 0.813476 0.084303 O\n0.322554 0.362924 0.381887 O\n0.128582 0.610673 0.147804 O\n0.264005 0.005786 0.498879 O\n0.993324 0.258348 0.227395 O\n0.139514 0.044513 0.297512 O\n0.358131 0.454475 0.205086 O\n0.507969 0.249263 0.262906 O\n0.213026 0.473709 0.009468 O\n0.354123 0.862923 0.348225 O\n0.164775 0.149911 0.129992 O\n0.522546 0.672823 0.421111 O\n0.582915 0.099933 0.131507 O\n0.537379 0.773289 0.239929 O\n0.384066 0.797322 0.046210 O\n0.739352 0.985226 0.020854 O\n0.618154 0.634963 0.102363 O\n0.759556 0.417275 0.168340 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.317075755648168,
"density_atomic": 0.08072917616589333,
"volume": 966.1934346972023,
"volume_molar": 7.459683160428744,
"formula_full": "La15 Mn15 O48",
"formula_reduced": "La5Mn5O16",
"formula_anonymous": "A5B5C16",
"energy": -695.64549727,
"energy_per_atom": -8.91853201628205,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -637.6494972700001,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.6749103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.561000Z",
"spacegroup": 1
},
{
"id": "mp-1390793",
"created_at": "2022-09-04T14:40:07.896403Z",
"structure_string": "Sb1 S4 N3\n1.0\n5.604830 0.000000 0.000000\n-1.216354 6.202764 0.000000\n-0.591747 -3.113091 6.127045\nSb S N\n1 4 3\ndirect\n0.029824 0.850123 0.038193 Sb\n0.116414 0.166737 0.449838 S\n0.669027 0.047494 0.065313 S\n0.057098 0.606210 0.449310 S\n0.688721 0.414999 0.924351 S\n0.217003 0.379963 0.539226 N\n0.909569 0.512980 0.059825 N\n0.312344 0.021497 0.473941 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sb",
"S",
"N"
],
"chemical_system": "N-S-Sb",
"density": 2.2766318836562,
"density_atomic": 0.037557027728231926,
"volume": 213.00940153968398,
"volume_molar": 16.034657490941722,
"formula_full": "Sb1 S4 N3",
"formula_reduced": "SbS4N3",
"formula_anonymous": "AB3C4",
"energy": -30.91829877,
"energy_per_atom": -3.86478734625,
"energy_above_hull": null,
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"energy_uncorrected": -29.83529877,
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"total_magnetization": 0.0001459,
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"updated_at": "2021-11-28T01:34:49.006000Z",
"spacegroup": 1
},
{
"id": "mp-757164",
"created_at": "2022-09-04T14:40:07.902282Z",
"structure_string": "Li3 Mn2 Co2 O8\n1.0\n2.913698 0.000000 0.000000\n-0.061737 4.990789 0.000000\n-0.229847 -0.200758 10.056687\nLi Mn Co O\n3 2 2 8\ndirect\n0.509702 0.830782 0.229618 Li\n0.244833 0.918825 0.731731 Li\n0.019785 0.330351 0.226544 Li\n0.515015 0.491147 0.992953 Mn\n0.240955 0.258619 0.502403 Mn\n0.739473 0.756162 0.494921 Co\n0.005068 0.995586 0.005587 Co\n0.985506 0.666704 0.112241 O\n0.753297 0.078975 0.604039 O\n0.722170 0.421577 0.393015 O\n0.491583 0.841788 0.904339 O\n0.517382 0.157481 0.112924 O\n0.245664 0.602056 0.594060 O\n0.229249 0.925002 0.396364 O\n0.031679 0.307823 0.899761 O\n",
"nsites": 15,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.275780363141229,
"density_atomic": 0.10257052547777488,
"volume": 146.2408419000468,
"volume_molar": 5.871219565219919,
"formula_full": "Li3 Mn2 Co2 O8",
"formula_reduced": "Li3Mn2(CoO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -103.94141544,
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"updated_at": "2021-11-28T01:34:56.589000Z",
"spacegroup": 1
},
{
"id": "mp-1076750",
"created_at": "2022-09-04T14:40:07.915534Z",
"structure_string": "Sr12 Ca20 Mn28 Fe4 O80\n1.0\n-0.008281 -0.002307 10.991548\n11.156856 0.001853 -0.008538\n-5.571307 15.628240 -5.494796\nSr Ca Mn Fe O\n12 20 28 4 80\ndirect\n0.309333 0.559600 0.609569 Sr\n0.806148 0.057653 0.607894 Sr\n0.808527 0.558849 0.610217 Sr\n0.196635 0.438585 0.386971 Sr\n0.200537 0.442164 0.892507 Sr\n0.695826 0.936968 0.386167 Sr\n0.059464 0.299192 0.608901 Sr\n0.058850 0.801306 0.609732 Sr\n0.559084 0.300372 0.610516 Sr\n0.450140 0.200516 0.889997 Sr\n0.946445 0.197516 0.386307 Sr\n0.949075 0.200302 0.891287 Sr\n0.306317 0.064583 0.108419 Ca\n0.306720 0.059687 0.603612 Ca\n0.305065 0.567218 0.108914 Ca\n0.803306 0.062220 0.104915 Ca\n0.807443 0.562685 0.108399 Ca\n0.201910 0.935936 0.391872 Ca\n0.200514 0.939328 0.896874 Ca\n0.700083 0.437216 0.392110 Ca\n0.701007 0.438097 0.896669 Ca\n0.699973 0.937447 0.894283 Ca\n0.055797 0.291978 0.107076 Ca\n0.055457 0.793202 0.107058 Ca\n0.556126 0.294034 0.108044 Ca\n0.555539 0.792169 0.105904 Ca\n0.558532 0.794459 0.605163 Ca\n0.451295 0.205819 0.392220 Ca\n0.447995 0.706069 0.392853 Ca\n0.451327 0.709261 0.896084 Ca\n0.950371 0.704771 0.392199 Ca\n0.949930 0.709695 0.897527 Ca\n0.004967 0.998309 0.497869 Mn\n0.002570 0.499900 0.497278 Mn\n0.503173 0.998694 0.498319 Mn\n0.507658 0.501553 0.002799 Mn\n0.502993 0.498836 0.496299 Mn\n0.258279 0.252177 0.003501 Mn\n0.254105 0.246831 0.496859 Mn\n0.257697 0.753208 0.002437 Mn\n0.255120 0.751127 0.498202 Mn\n0.756980 0.251887 0.002960 Mn\n0.752168 0.249004 0.497009 Mn\n0.751893 0.746261 0.495873 Mn\n0.110579 0.090389 0.246186 Mn\n0.116500 0.091065 0.752490 Mn\n0.110497 0.599530 0.248242 Mn\n0.114244 0.603616 0.754727 Mn\n0.604105 0.096709 0.245930 Mn\n0.607973 0.092266 0.749327 Mn\n0.605890 0.591574 0.248158 Mn\n0.613434 0.605427 0.754971 Mn\n0.359118 0.404279 0.247086 Mn\n0.367913 0.406085 0.752869 Mn\n0.355067 0.902099 0.248652 Mn\n0.364993 0.901355 0.750617 Mn\n0.853213 0.407464 0.247746 Mn\n0.860235 0.411400 0.756364 Mn\n0.860380 0.897890 0.244507 Mn\n0.857049 0.899044 0.751491 Mn\n0.007239 0.000401 0.002641 Fe\n0.007452 0.502814 0.003896 Fe\n0.506471 0.001513 0.002152 Fe\n0.756219 0.749625 0.001195 Fe\n0.128333 0.118155 0.491806 O\n0.130376 0.123106 0.994751 O\n0.121950 0.624837 0.489765 O\n0.126295 0.628351 0.991568 O\n0.619846 0.121511 0.488560 O\n0.630528 0.122970 0.994010 O\n0.621751 0.618721 0.487413 O\n0.623995 0.618970 0.990980 O\n0.139904 0.380330 0.016261 O\n0.130773 0.376173 0.503853 O\n0.137126 0.879809 0.011288 O\n0.134094 0.878092 0.502779 O\n0.640436 0.380186 0.015153 O\n0.628949 0.375448 0.500589 O\n0.634303 0.878640 0.013092 O\n0.626612 0.871471 0.503740 O\n0.371732 0.115994 0.488046 O\n0.373156 0.120101 0.991712 O\n0.378623 0.625423 0.492310 O\n0.378126 0.627871 0.994534 O\n0.875336 0.120913 0.494080 O\n0.874748 0.119046 0.994151 O\n0.871752 0.617784 0.487434 O\n0.872191 0.615743 0.987255 O\n0.388062 0.386215 0.016241 O\n0.381720 0.375544 0.502155 O\n0.384065 0.883430 0.012599 O\n0.384182 0.881647 0.510750 O\n0.885498 0.381300 0.014482 O\n0.877762 0.378289 0.501670 O\n0.887878 0.882710 0.014152 O\n0.880862 0.873494 0.501348 O\n0.088310 0.093041 0.134688 O\n0.081698 0.076383 0.636017 O\n0.080663 0.598943 0.130773 O\n0.070612 0.583956 0.636553 O\n0.576003 0.095679 0.132502 O\n0.575648 0.081808 0.631367 O\n0.581263 0.594054 0.135664 O\n0.574829 0.587052 0.637182 O\n0.437247 0.409524 0.360792 O\n0.447021 0.414274 0.869590 O\n0.435231 0.907014 0.364441 O\n0.453751 0.912416 0.867560 O\n0.935921 0.414487 0.360354 O\n0.946451 0.411883 0.869159 O\n0.939708 0.912121 0.360500 O\n0.945677 0.910754 0.868330 O\n0.336871 0.290491 0.136042 O\n0.328271 0.297977 0.635550 O\n0.329093 0.792616 0.132670 O\n0.322771 0.798250 0.633327 O\n0.829075 0.292655 0.135466 O\n0.822590 0.310597 0.639466 O\n0.831443 0.783818 0.132466 O\n0.817876 0.800846 0.634172 O\n0.188452 0.194376 0.361066 O\n0.192054 0.204683 0.867082 O\n0.199027 0.707027 0.368898 O\n0.203630 0.712534 0.871101 O\n0.685924 0.198644 0.361182 O\n0.690442 0.209204 0.868275 O\n0.690027 0.695976 0.361572 O\n0.698922 0.715506 0.868982 O\n0.426211 0.071480 0.249353 O\n0.422949 0.065743 0.742831 O\n0.426582 0.576496 0.249148 O\n0.438892 0.579997 0.759145 O\n0.928641 0.062994 0.238786 O\n0.936866 0.059167 0.749877 O\n0.923234 0.570917 0.249422 O\n0.937433 0.578648 0.761388 O\n0.179275 0.424242 0.240322 O\n0.189535 0.440092 0.751317 O\n0.173119 0.920629 0.247585 O\n0.188895 0.927766 0.760144 O\n0.670279 0.420894 0.248231 O\n0.684348 0.437681 0.760295 O\n0.680052 0.929632 0.240027 O\n0.677277 0.921526 0.751895 O\n",
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],
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"density": 4.240937685528422,
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"formula_full": "Sr12 Ca20 Mn28 Fe4 O80",
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},
{
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"created_at": "2022-09-04T14:40:07.936129Z",
"structure_string": "Mn1 In1 F3\n1.0\n4.309147 0.000000 0.000000\n0.005271 4.311108 0.000000\n0.035720 0.015022 4.313047\nMn In F\n1 1 3\ndirect\n0.487477 0.498510 0.494937 Mn\n0.996044 0.996466 0.990614 In\n0.482761 0.999274 0.499290 F\n0.986600 0.505561 0.508586 F\n0.487118 0.500184 0.996575 F\n",
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"formula_full": "Mn1 In1 F3",
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{
"id": "mp-1247629",
"created_at": "2022-09-04T14:40:08.013909Z",
"structure_string": "Ca16 Mn12 Cr4 O40\n1.0\n-0.075809 0.006651 5.550394\n10.966839 -0.046237 -0.156415\n-0.058282 15.390646 0.009305\nCa Mn Cr O\n16 12 4 40\ndirect\n0.011980 0.003338 0.110311 Ca\n0.009724 0.009964 0.612268 Ca\n0.974777 0.545712 0.127852 Ca\n0.963964 0.541927 0.629702 Ca\n0.986834 0.515052 0.373911 Ca\n0.980676 0.518464 0.874019 Ca\n0.008426 0.958549 0.385722 Ca\n0.002030 0.958553 0.881705 Ca\n0.537094 0.228877 0.394549 Ca\n0.546882 0.228437 0.891787 Ca\n0.500926 0.745478 0.375781 Ca\n0.506054 0.749339 0.872763 Ca\n0.487968 0.224201 0.119806 Ca\n0.495973 0.228351 0.620129 Ca\n0.510381 0.781436 0.119351 Ca\n0.507200 0.782904 0.624772 Ca\n0.506577 0.993019 0.496791 Mn\n0.478906 0.503824 0.991371 Mn\n0.473191 0.504784 0.492673 Mn\n0.042763 0.246998 0.501004 Mn\n0.999781 0.746162 0.001617 Mn\n0.991509 0.744090 0.503461 Mn\n0.928362 0.274829 0.744910 Mn\n0.004469 0.756345 0.248599 Mn\n0.004416 0.757050 0.746515 Mn\n0.519025 0.996090 0.752771 Mn\n0.510825 0.508853 0.249184 Mn\n0.500296 0.511457 0.747756 Mn\n0.506499 0.996597 0.997981 Cr\n0.042780 0.240886 0.999451 Cr\n0.908711 0.270881 0.241837 Cr\n0.531645 0.990633 0.253217 Cr\n0.192679 0.583678 0.255705 O\n0.187084 0.587400 0.756190 O\n0.721642 0.393592 0.182816 O\n0.699877 0.399514 0.683809 O\n0.831663 0.915699 0.232613 O\n0.833499 0.905539 0.732239 O\n0.630495 0.167345 0.253078 O\n0.633042 0.161150 0.750246 O\n0.711721 0.660374 0.226563 O\n0.711137 0.658918 0.727187 O\n0.293391 0.858912 0.277994 O\n0.298516 0.855882 0.772902 O\n0.337504 0.347938 0.504647 O\n0.339731 0.347082 0.010520 O\n0.276843 0.846135 0.481454 O\n0.284562 0.847848 0.978515 O\n0.732490 0.148920 0.013076 O\n0.746756 0.158688 0.511723 O\n0.705459 0.631620 0.025842 O\n0.688489 0.630683 0.529412 O\n0.789291 0.885714 0.015941 O\n0.784803 0.887394 0.519144 O\n0.241431 0.098028 0.472317 O\n0.223105 0.100576 0.971975 O\n0.170778 0.590342 0.495468 O\n0.179790 0.595282 0.994001 O\n0.601493 0.001869 0.377759 O\n0.591015 0.001186 0.874283 O\n0.579672 0.475844 0.375650 O\n0.565204 0.478627 0.872147 O\n0.431914 0.000483 0.128221 O\n0.432148 0.001491 0.627192 O\n0.073057 0.222753 0.137841 O\n0.083666 0.228465 0.631603 O\n0.085977 0.752733 0.123614 O\n0.085540 0.748262 0.625651 O\n0.990593 0.292333 0.364759 O\n0.971506 0.299269 0.878723 O\n0.922266 0.738580 0.378880 O\n0.926990 0.741247 0.874464 O\n",
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"formula_full": "Ca16 Mn12 Cr4 O40",
"formula_reduced": "Ca4Mn3CrO10",
"formula_anonymous": "AB3C4D10",
"energy": -562.58841064,
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{
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"created_at": "2022-09-04T14:40:08.096785Z",
"structure_string": "Li4 Co6 Sn2 O16\n1.0\n2.880522 -4.989211 0.000000\n2.880522 4.989211 0.000000\n0.000000 0.000000 9.472808\nLi Co Sn O\n4 6 2 16\ndirect\n0.333333 0.666667 0.890699 Li\n0.000000 0.000000 0.996288 Li\n0.000000 0.000000 0.496288 Li\n0.666667 0.333333 0.390699 Li\n0.172928 0.827072 0.215762 Co\n0.172928 0.345855 0.215762 Co\n0.654145 0.827072 0.215762 Co\n0.345855 0.172928 0.715762 Co\n0.827072 0.654145 0.715762 Co\n0.827072 0.172928 0.715762 Co\n0.333333 0.666667 0.492854 Sn\n0.666667 0.333333 0.992854 Sn\n0.160824 0.839176 0.603505 O\n0.031447 0.506228 0.329813 O\n0.333333 0.666667 0.112449 O\n0.000000 0.000000 0.308549 O\n0.000000 0.000000 0.808549 O\n0.160824 0.321648 0.603505 O\n0.474781 0.968553 0.329813 O\n0.493772 0.525219 0.329813 O\n0.321648 0.160824 0.103505 O\n0.678352 0.839176 0.603505 O\n0.506228 0.474781 0.829813 O\n0.525219 0.031447 0.829813 O\n0.666667 0.333333 0.612449 O\n0.839176 0.678352 0.103505 O\n0.968553 0.474781 0.829813 O\n0.839176 0.160824 0.103505 O\n",
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{
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{
"id": "mp-1326744",
"created_at": "2022-09-04T14:40:08.071506Z",
"structure_string": "Tl4 Ag32 Te22\n1.0\n11.411344 0.000000 0.000000\n-5.658255 9.928268 0.000000\n-0.004046 -6.529502 13.987760\nTl Ag Te\n4 32 22\ndirect\n0.191264 0.804032 0.578062 Tl\n0.309468 0.693790 0.914378 Tl\n0.692603 0.305708 0.091269 Tl\n0.791477 0.196242 0.405012 Tl\n0.600937 0.898444 0.078372 Ag\n0.234995 0.188206 0.229799 Ag\n0.384861 0.605948 0.163758 Ag\n0.091801 0.603176 0.086427 Ag\n0.681552 0.722370 0.270550 Ag\n0.021021 0.263217 0.240417 Ag\n0.409806 0.098856 0.416536 Ag\n0.486629 0.989759 0.244864 Ag\n0.178975 0.767670 0.229934 Ag\n0.904201 0.885727 0.420405 Ag\n0.884434 0.407611 0.576551 Ag\n0.196271 0.388126 0.413119 Ag\n0.796351 0.604684 0.580870 Ag\n0.388463 0.207365 0.582024 Ag\n0.110923 0.599662 0.418694 Ag\n0.093856 0.109076 0.579641 Ag\n0.823524 0.226450 0.772356 Ag\n0.513993 0.012733 0.747043 Ag\n0.399781 0.611831 0.580213 Ag\n0.592894 0.905880 0.578343 Ag\n0.986341 0.752207 0.746475 Ag\n0.181437 0.181302 0.776075 Ag\n0.910109 0.381580 0.925410 Ag\n0.610026 0.383286 0.845315 Ag\n0.775776 0.822886 0.775171 Ag\n0.251158 0.487159 0.751048 Ag\n0.397321 0.094949 0.920294 Ag\n0.889007 0.112270 0.085639 Ag\n0.612832 0.599378 0.924090 Ag\n0.885549 0.697201 0.082236 Ag\n0.309055 0.123083 0.088146 Ag\n0.884985 0.113234 0.655907 Ag\n0.045905 0.958355 0.131343 Te\n0.485496 0.747098 0.749254 Te\n0.013406 0.514886 0.750161 Te\n0.253141 0.987501 0.748349 Te\n0.619414 0.655624 0.090259 Te\n0.149184 0.388859 0.078064 Te\n0.334582 0.865686 0.081272 Te\n0.877261 0.631402 0.415761 Te\n0.453703 0.554333 0.361503 Te\n0.168087 0.119296 0.413111 Te\n0.627470 0.170886 0.581405 Te\n0.371200 0.830074 0.412984 Te\n0.827573 0.876908 0.581918 Te\n0.550745 0.453751 0.644238 Te\n0.121172 0.371069 0.583983 Te\n0.665623 0.128770 0.915269 Te\n0.871057 0.618801 0.916453 Te\n0.379553 0.335442 0.919889 Te\n0.757418 0.016474 0.250569 Te\n0.975179 0.479468 0.255333 Te\n0.513472 0.250850 0.246169 Te\n0.955284 0.046672 0.861870 Te\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Tl",
"Ag",
"Te"
],
"chemical_system": "Ag-Te-Tl",
"density": 7.4149820549298076,
"density_atomic": 0.036599026357256745,
"volume": 1584.7416112614683,
"volume_molar": 16.4543742262858,
"formula_full": "Tl4 Ag32 Te22",
"formula_reduced": "Tl2Ag16Te11",
"formula_anonymous": "A2B11C16",
"energy": -146.26788148999998,
"energy_per_atom": -2.5218600256896546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.98388149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.140000Z",
"spacegroup": 1
}
]
}