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{
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{
"id": "mp-2530",
"created_at": "2022-09-04T14:45:09.278582Z",
"structure_string": "Li2 Te1\n1.0\n0.000000 3.257246 3.257246\n3.257246 0.000000 3.257246\n3.257246 3.257246 0.000000\nLi Te\n2 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Te\n",
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"volume": 69.11648984895743,
"volume_molar": 13.874307690251094,
"formula_full": "Li2 Te1",
"formula_reduced": "Li2Te",
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{
"id": "mp-973809",
"created_at": "2022-09-04T14:45:09.280678Z",
"structure_string": "Nd2 Be26\n1.0\n0.000000 5.151211 5.151211\n5.151211 0.000000 5.151211\n5.151211 5.151211 0.000000\nNd Be\n2 26\ndirect\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Nd\n0.788495 0.563061 0.436939 Be\n0.563061 0.788495 0.211505 Be\n0.211505 0.436939 0.563061 Be\n0.436939 0.211505 0.788495 Be\n0.436939 0.788495 0.563061 Be\n0.563061 0.436939 0.788495 Be\n0.788495 0.436939 0.211505 Be\n0.788495 0.211505 0.563061 Be\n0.211505 0.563061 0.788495 Be\n0.436939 0.563061 0.211505 Be\n0.563061 0.211505 0.436939 Be\n0.211505 0.788495 0.436939 Be\n0.936939 0.711505 0.063061 Be\n0.711505 0.936939 0.288495 Be\n0.063061 0.288495 0.936939 Be\n0.288495 0.063061 0.711505 Be\n0.711505 0.063061 0.936939 Be\n0.063061 0.936939 0.711505 Be\n0.063061 0.711505 0.288495 Be\n0.288495 0.711505 0.936939 Be\n0.936939 0.288495 0.711505 Be\n0.936939 0.063061 0.288495 Be\n0.288495 0.936939 0.063061 Be\n0.711505 0.288495 0.063061 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n",
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"elements": [
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"density": 3.175610800387192,
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"updated_at": "2021-11-28T01:36:49.763000Z",
"spacegroup": 226
},
{
"id": "mp-1247666",
"created_at": "2022-09-04T14:45:09.283012Z",
"structure_string": "Ca32 Ti12 Mn20 O92\n1.0\n10.936242 -0.004728 -0.042103\n-0.006497 15.415606 -0.012104\n-0.041316 -0.008535 10.774822\nCa Ti Mn O\n32 12 20 92\ndirect\n0.013312 0.121321 0.504212 Ca\n0.014320 0.118151 0.996724 Ca\n0.020312 0.625787 0.498973 Ca\n0.014336 0.626133 0.994081 Ca\n0.530342 0.131753 0.505862 Ca\n0.537093 0.122805 0.973692 Ca\n0.526361 0.624447 0.497851 Ca\n0.526715 0.625397 0.993490 Ca\n0.495186 0.382246 0.995264 Ca\n0.480345 0.384024 0.507108 Ca\n0.489299 0.870248 0.996805 Ca\n0.483529 0.864475 0.512825 Ca\n0.965905 0.386070 0.998512 Ca\n0.974549 0.381173 0.506064 Ca\n0.973027 0.869611 0.003300 Ca\n0.968577 0.869363 0.505961 Ca\n0.233051 0.390422 0.256693 Ca\n0.228361 0.383030 0.737174 Ca\n0.230522 0.872931 0.246128 Ca\n0.231960 0.866430 0.748378 Ca\n0.727149 0.382870 0.243904 Ca\n0.723671 0.378945 0.746553 Ca\n0.728147 0.866793 0.246055 Ca\n0.724398 0.871505 0.744464 Ca\n0.245040 0.121157 0.264057 Ca\n0.277496 0.119244 0.739087 Ca\n0.277371 0.626589 0.262142 Ca\n0.272202 0.625003 0.751610 Ca\n0.774333 0.118680 0.253824 Ca\n0.767170 0.125391 0.753215 Ca\n0.764215 0.625313 0.252965 Ca\n0.772095 0.625672 0.755333 Ca\n0.995995 0.995525 0.249305 Ti\n0.988718 0.996979 0.755985 Ti\n0.996603 0.501941 0.250446 Ti\n0.251408 0.996047 0.996552 Ti\n0.232301 0.991684 0.511968 Ti\n0.249948 0.503692 0.005749 Ti\n0.257332 0.245233 0.967213 Ti\n0.245726 0.253483 0.500665 Ti\n0.251566 0.746984 0.003531 Ti\n0.987915 0.250328 0.267505 Ti\n0.988887 0.251929 0.748827 Ti\n0.999086 0.748428 0.251759 Ti\n0.000643 0.501125 0.749297 Mn\n0.506802 0.989646 0.244527 Mn\n0.502499 0.999157 0.748572 Mn\n0.500093 0.503581 0.251613 Mn\n0.500596 0.501409 0.749289 Mn\n0.251742 0.503865 0.500559 Mn\n0.747813 0.998177 0.999297 Mn\n0.745219 0.000529 0.500225 Mn\n0.747414 0.501633 0.999414 Mn\n0.750277 0.500595 0.502071 Mn\n0.252204 0.748176 0.499941 Mn\n0.750394 0.249599 0.000648 Mn\n0.747304 0.251648 0.501632 Mn\n0.748808 0.750203 0.999734 Mn\n0.749917 0.748385 0.501931 Mn\n0.000923 0.749019 0.749985 Mn\n0.515345 0.255784 0.260953 Mn\n0.504591 0.251245 0.744850 Mn\n0.500507 0.748179 0.253019 Mn\n0.501462 0.747392 0.751027 Mn\n0.102754 0.264458 0.593347 O\n0.108041 0.771131 0.105288 O\n0.106117 0.771995 0.604243 O\n0.588082 0.260479 0.102352 O\n0.601878 0.270027 0.593990 O\n0.605773 0.771254 0.106371 O\n0.607451 0.766629 0.607101 O\n0.396825 0.211507 0.367662 O\n0.403209 0.228261 0.898611 O\n0.396574 0.725550 0.396952 O\n0.394681 0.731659 0.894913 O\n0.899902 0.229911 0.403638 O\n0.902620 0.232116 0.898083 O\n0.893963 0.732281 0.395526 O\n0.897396 0.731741 0.896205 O\n0.150807 0.240725 0.336788 O\n0.149759 0.228990 0.842525 O\n0.146053 0.732068 0.355059 O\n0.146249 0.731154 0.854957 O\n0.656267 0.223595 0.351636 O\n0.651711 0.230512 0.853846 O\n0.645931 0.728639 0.354089 O\n0.645522 0.729024 0.854899 O\n0.351553 0.265418 0.638107 O\n0.356311 0.769454 0.145289 O\n0.355384 0.769188 0.644954 O\n0.864275 0.272327 0.144196 O\n0.851987 0.272051 0.648514 O\n0.857058 0.769562 0.143562 O\n0.857147 0.772040 0.646962 O\n0.356806 0.486145 0.145930 O\n0.355365 0.481307 0.644297 O\n0.352372 0.998708 0.160539 O\n0.356372 0.983433 0.640425 O\n0.855563 0.481507 0.143624 O\n0.856653 0.477044 0.646559 O\n0.852948 0.979878 0.146281 O\n0.853268 0.979443 0.645644 O\n0.145878 0.012107 0.357281 O\n0.146408 0.025256 0.860412 O\n0.147187 0.518799 0.354972 O\n0.147377 0.514859 0.854935 O\n0.630057 0.029131 0.358181 O\n0.648416 0.020083 0.849400 O\n0.647271 0.518918 0.353034 O\n0.644962 0.520909 0.853849 O\n0.394108 0.022184 0.896273 O\n0.396915 0.522547 0.395345 O\n0.393077 0.512315 0.895487 O\n0.890908 0.021064 0.393836 O\n0.895057 0.016448 0.896660 O\n0.895674 0.516467 0.395652 O\n0.896920 0.517451 0.897392 O\n0.105266 0.482446 0.104422 O\n0.105860 0.479710 0.605541 O\n0.106049 0.983297 0.104776 O\n0.100653 0.977309 0.606313 O\n0.606348 0.481154 0.106001 O\n0.606525 0.480802 0.604971 O\n0.603185 0.985911 0.095323 O\n0.599457 0.980290 0.599256 O\n0.014353 0.374444 0.277790 O\n0.014496 0.374814 0.784989 O\n0.008285 0.875486 0.286395 O\n0.013593 0.874744 0.788603 O\n0.496278 0.377981 0.285720 O\n0.507171 0.374941 0.782528 O\n0.505791 0.872209 0.296260 O\n0.507212 0.874633 0.784103 O\n0.493641 0.125959 0.715722 O\n0.492001 0.625476 0.208188 O\n0.487942 0.623790 0.714068 O\n0.998840 0.128140 0.214279 O\n0.988789 0.123973 0.714543 O\n0.991468 0.625390 0.213637 O\n0.989103 0.624842 0.711466 O\n0.228787 0.150108 0.062519 O\n0.245392 0.119713 0.519047 O\n0.239360 0.624840 0.038604 O\n0.235496 0.626080 0.539774 O\n0.745868 0.124207 0.038800 O\n0.743493 0.126459 0.541574 O\n0.742997 0.625782 0.037399 O\n0.744242 0.623366 0.538634 O\n0.263993 0.374078 0.464455 O\n0.255442 0.361090 0.007546 O\n0.269708 0.877403 0.458320 O\n0.264154 0.879173 0.968235 O\n0.759999 0.374227 0.458471 O\n0.751356 0.375365 0.964934 O\n0.755048 0.876075 0.461410 O\n0.756306 0.874811 0.961200 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.047491812109036,
"density_atomic": 0.08588010008296496,
"volume": 1816.4860060630497,
"volume_molar": 7.012265651975576,
"formula_full": "Ca32 Ti12 Mn20 O92",
"formula_reduced": "Ca8Ti3Mn5O23",
"formula_anonymous": "A3B5C8D23",
"energy": -1250.9667699200002,
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"updated_at": "2021-11-28T01:36:52.001000Z",
"spacegroup": 1
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{
"id": "mp-1211783",
"created_at": "2022-09-04T14:45:09.285482Z",
"structure_string": "K4 Ag4 Te4 S12\n1.0\n10.942719 0.000000 0.000000\n0.000000 7.471390 0.000000\n0.000000 2.438524 8.317953\nK Ag Te S\n4 4 4 12\ndirect\n0.248562 0.474796 0.884335 K\n0.751438 0.525204 0.115665 K\n0.748562 0.525204 0.615665 K\n0.251438 0.474796 0.384335 K\n0.251467 0.919566 0.519284 Ag\n0.748533 0.080434 0.480716 Ag\n0.751467 0.080434 0.980716 Ag\n0.248533 0.919566 0.019284 Ag\n0.505152 0.913670 0.772281 Te\n0.494848 0.086330 0.227719 Te\n0.005152 0.086330 0.727719 Te\n0.994848 0.913670 0.272281 Te\n0.054096 0.730679 0.533397 S\n0.945904 0.269321 0.466603 S\n0.554096 0.269321 0.966603 S\n0.445904 0.730679 0.033397 S\n0.723574 0.861674 0.783516 S\n0.276426 0.138326 0.216484 S\n0.223574 0.138326 0.716484 S\n0.776426 0.861674 0.283516 S\n0.445419 0.722217 0.606370 S\n0.554581 0.277783 0.393630 S\n0.945419 0.277783 0.893630 S\n0.054581 0.722217 0.106370 S\n",
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"formula_full": "K4 Ag4 Te4 S12",
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{
"id": "mp-1022452",
"created_at": "2022-09-04T14:45:08.595598Z",
"structure_string": "Cs2 Mg12 Cu2\n1.0\n4.828553 0.000000 0.000000\n0.000000 5.971666 0.000000\n0.000000 0.000000 18.080425\nCs Mg Cu\n2 12 2\ndirect\n0.500000 0.500000 0.225923 Cs\n0.500000 0.000000 0.725923 Cs\n0.000000 0.745359 0.030617 Mg\n0.000000 0.254641 0.030617 Mg\n0.000000 0.000000 0.369670 Mg\n0.500000 0.256716 0.425460 Mg\n0.500000 0.743284 0.425460 Mg\n0.500000 0.000000 0.086576 Mg\n0.000000 0.245359 0.530617 Mg\n0.000000 0.754641 0.530617 Mg\n0.000000 0.500000 0.869670 Mg\n0.500000 0.756716 0.925460 Mg\n0.500000 0.243284 0.925460 Mg\n0.500000 0.500000 0.586576 Mg\n0.000000 0.500000 0.405675 Cu\n0.000000 0.000000 0.905675 Cu\n",
"nsites": 16,
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"volume": 521.3401191546641,
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"formula_full": "Cs2 Mg12 Cu2",
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"spacegroup": 38
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{
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"structure_string": "Mo2 H4 O8\n1.0\n3.729650 0.000000 0.000000\n1.500463 6.367756 0.000000\n1.205375 2.866696 7.019592\nMo H O\n2 4 8\ndirect\n0.251506 0.156464 0.796393 Mo\n0.748494 0.843536 0.203607 Mo\n0.531592 0.781782 0.671450 H\n0.256787 0.668272 0.839922 H\n0.743213 0.331728 0.160078 H\n0.468408 0.218218 0.328550 H\n0.307884 0.242738 0.551169 O\n0.692116 0.757262 0.448831 O\n0.236022 0.935029 0.126078 O\n0.763978 0.064971 0.873922 O\n0.136467 0.411269 0.827892 O\n0.863533 0.588731 0.172108 O\n0.405270 0.789200 0.792600 O\n0.594730 0.210800 0.207400 O\n",
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"density": 3.226287125280943,
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"volume": 166.71180838463252,
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"formula_full": "Mo2 H4 O8",
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{
"id": "mp-776870",
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"structure_string": "Li4 V6 Sn2 O16\n1.0\n5.222806 2.981694 0.000000\n-5.222806 2.981694 0.000000\n0.000000 0.021823 9.831487\nLi V Sn O\n4 6 2 16\ndirect\n0.337717 0.670457 0.895297 Li\n0.993782 0.997952 0.992817 Li\n0.997952 0.993782 0.492817 Li\n0.670457 0.337717 0.395297 Li\n0.652626 0.827738 0.219225 V\n0.166411 0.829525 0.211296 V\n0.829525 0.166411 0.711296 V\n0.342950 0.170787 0.713934 V\n0.170787 0.342950 0.213934 V\n0.827738 0.652626 0.719225 V\n0.329479 0.665510 0.492432 Sn\n0.665510 0.329479 0.992432 Sn\n0.674783 0.837682 0.602952 O\n0.492440 0.527303 0.342841 O\n0.357094 0.674165 0.104444 O\n0.981347 0.996738 0.306494 O\n0.996738 0.981347 0.806494 O\n0.158168 0.318991 0.600699 O\n0.487755 0.967985 0.337811 O\n0.035726 0.514380 0.337204 O\n0.834359 0.156467 0.096474 O\n0.156467 0.834359 0.596474 O\n0.967985 0.487755 0.837811 O\n0.514380 0.035726 0.837204 O\n0.674165 0.357094 0.604444 O\n0.837682 0.674783 0.102952 O\n0.527303 0.492440 0.842841 O\n0.318991 0.158168 0.100699 O\n",
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"formula_full": "Li4 V6 Sn2 O16",
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"energy": -217.34415211,
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{
"id": "mp-1185891",
"created_at": "2022-09-04T14:45:09.266698Z",
"structure_string": "Mg2 In2\n1.0\n3.593149 0.000000 0.000000\n0.000000 5.119897 0.000000\n0.000000 0.000000 5.156020\nMg In\n2 2\ndirect\n0.500000 0.750000 0.185244 Mg\n0.500000 0.250000 0.814756 Mg\n0.000000 0.750000 0.684697 In\n0.000000 0.250000 0.315303 In\n",
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