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{
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"results": [
{
"id": "mp-1222130",
"created_at": "2022-09-04T14:44:24.801880Z",
"structure_string": "Mn1 Co4 Cu10 Sn5 S20\n1.0\n5.404676 0.000000 0.000000\n0.000000 5.404676 0.000000\n2.702339 2.702339 27.100483\nMn Co Cu Sn S\n1 4 10 5 20\ndirect\n0.450000 0.950000 0.100000 Mn\n0.849999 0.349999 0.300001 Co\n0.250000 0.750000 0.500000 Co\n0.650000 0.150000 0.700000 Co\n0.050001 0.550001 0.899999 Co\n0.950000 0.450000 0.100000 Cu\n0.349957 0.849957 0.300085 Cu\n0.749998 0.249998 0.500004 Cu\n0.150002 0.650002 0.699996 Cu\n0.550043 0.050043 0.899915 Cu\n0.000281 0.000281 0.999438 Cu\n0.399719 0.399719 0.200562 Cu\n0.800002 0.800002 0.399995 Cu\n0.200000 0.200000 0.600000 Cu\n0.599998 0.599998 0.800005 Cu\n0.500488 0.500488 0.999024 Sn\n0.899512 0.899512 0.200976 Sn\n0.299989 0.299989 0.400022 Sn\n0.700000 0.700000 0.600000 Sn\n0.100011 0.100011 0.799978 Sn\n0.183026 0.195210 0.148715 S\n0.594388 0.586648 0.346530 S\n0.994471 0.986781 0.546518 S\n0.394484 0.386793 0.746509 S\n0.793561 0.787031 0.946306 S\n0.668258 0.656074 0.148715 S\n0.059082 0.066823 0.346530 S\n0.459011 0.466701 0.546518 S\n0.859007 0.866697 0.746509 S\n0.260132 0.266663 0.946306 S\n0.204790 0.731742 0.051285 S\n0.612969 0.139868 0.253694 S\n0.013207 0.540993 0.453491 S\n0.413219 0.940989 0.653482 S\n0.813352 0.340918 0.853470 S\n0.743926 0.216974 0.051285 S\n0.133337 0.606439 0.253694 S\n0.533303 0.005516 0.453491 S\n0.933299 0.405529 0.653482 S\n0.333177 0.805612 0.853470 S\n",
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],
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"volume": 791.6192729032969,
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"formula_full": "Mn1 Co4 Cu10 Sn5 S20",
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"spacegroup": 82
},
{
"id": "mp-1212469",
"created_at": "2022-09-04T14:44:25.074239Z",
"structure_string": "Mo24 P2 H26 O80\n1.0\n12.953820 -0.023029 5.249906\n2.401400 12.458711 7.116731\n-0.008482 0.002127 14.572367\nMo P H O\n24 2 26 80\ndirect\n0.211487 0.569572 0.196257 Mo\n0.788513 0.430428 0.803743 Mo\n0.437938 0.279305 0.047542 Mo\n0.562062 0.720695 0.952458 Mo\n0.181374 0.217397 0.083448 Mo\n0.818626 0.782603 0.916552 Mo\n0.001546 0.698743 0.494640 Mo\n0.998454 0.301257 0.505360 Mo\n0.204317 0.019138 0.340461 Mo\n0.795683 0.980862 0.659539 Mo\n0.799189 0.500342 0.996545 Mo\n0.200811 0.499658 0.003455 Mo\n0.449887 0.093642 0.311270 Mo\n0.550113 0.906358 0.688730 Mo\n0.016661 0.498971 0.778258 Mo\n0.983339 0.501029 0.221742 Mo\n0.457983 0.359910 0.226961 Mo\n0.542017 0.640090 0.773039 Mo\n0.215560 0.095287 0.547413 Mo\n0.784440 0.904713 0.452587 Mo\n0.235595 0.355809 0.474656 Mo\n0.764405 0.644191 0.525344 Mo\n0.976368 0.212430 0.312560 Mo\n0.023632 0.787570 0.687440 Mo\n0.212852 0.291918 0.272792 P\n0.787148 0.708082 0.727208 P\n0.052289 0.953654 0.177919 H\n0.947711 0.046346 0.822081 H\n0.620327 0.188415 0.447055 H\n0.379673 0.811585 0.552945 H\n0.287343 0.599192 0.585348 H\n0.712657 0.400808 0.414652 H\n0.271383 0.926560 0.039580 H\n0.728618 0.073440 0.960420 H\n0.361868 0.650799 0.329447 H\n0.638132 0.349201 0.670553 H\n0.261194 0.118096 0.800460 H\n0.738806 0.881904 0.199540 H\n0.738448 0.187485 0.108144 H\n0.261552 0.812515 0.891856 H\n0.440801 0.954408 0.100739 H\n0.559199 0.045592 0.899261 H\n0.941153 0.141496 0.067498 H\n0.058847 0.858504 0.932502 H\n0.039912 0.180278 0.842820 H\n0.960088 0.819722 0.157180 H\n0.518593 0.279808 0.567749 H\n0.481407 0.720192 0.432251 H\n0.624251 0.573520 0.255011 H\n0.375749 0.426480 0.744989 H\n0.416244 0.210840 0.769533 H\n0.583756 0.789160 0.230467 H\n0.036186 0.219215 0.163361 O\n0.963814 0.780785 0.836639 O\n0.228986 0.592106 0.046419 O\n0.771014 0.407894 0.953581 O\n0.502322 0.349526 0.089795 O\n0.497678 0.650474 0.910205 O\n0.183460 0.197819 0.976126 O\n0.816540 0.802181 0.023874 O\n0.767398 0.013569 0.334573 O\n0.232602 0.986431 0.665427 O\n0.851411 0.197772 0.339277 O\n0.148589 0.802228 0.660723 O\n0.051376 0.543248 0.068552 O\n0.948624 0.456752 0.931448 O\n0.026999 0.771778 0.563829 O\n0.973001 0.228222 0.436171 O\n0.252201 0.204433 0.565667 O\n0.747799 0.795567 0.434333 O\n0.261417 0.404195 0.547004 O\n0.738583 0.595805 0.452996 O\n0.062159 0.596337 0.215079 O\n0.937841 0.403663 0.784921 O\n0.165232 0.219294 0.258277 O\n0.834768 0.780706 0.741723 O\n0.356665 0.087812 0.448119 O\n0.643335 0.912188 0.551881 O\n0.334275 0.266916 0.233155 O\n0.665725 0.733084 0.766845 O\n0.071059 0.157965 0.591403 O\n0.928941 0.842035 0.408597 O\n0.345508 0.035660 0.304263 O\n0.654492 0.964340 0.695737 O\n0.512189 0.203394 0.291865 O\n0.487811 0.796606 0.708135 O\n0.138626 0.420345 0.780023 O\n0.861374 0.579655 0.219977 O\n0.050331 0.066419 0.362409 O\n0.949669 0.933581 0.637591 O\n0.118850 0.690037 0.401565 O\n0.881150 0.309963 0.598435 O\n0.163194 0.370234 0.026439 O\n0.836806 0.629766 0.973561 O\n0.495753 0.145062 0.150708 O\n0.504247 0.854938 0.849292 O\n0.557929 0.407877 0.219207 O\n0.442071 0.592123 0.780793 O\n0.171712 0.411013 0.204962 O\n0.828288 0.588987 0.795038 O\n0.659947 0.584479 0.997687 O\n0.340053 0.415521 0.002313 O\n0.355941 0.487070 0.179753 O\n0.644059 0.512930 0.820247 O\n0.791568 0.422146 0.131305 O\n0.208432 0.577854 0.868695 O\n0.082760 0.360074 0.534640 O\n0.917240 0.639926 0.465360 O\n0.228408 0.690917 0.172573 O\n0.771592 0.309083 0.827427 O\n0.210257 0.067386 0.189244 O\n0.789743 0.932614 0.810756 O\n0.456046 0.018851 0.652973 O\n0.543954 0.981149 0.347027 O\n0.180617 0.269992 0.394623 O\n0.819383 0.730008 0.605377 O\n0.217843 0.883670 0.387684 O\n0.782157 0.116330 0.612316 O\n0.183803 0.036949 0.471492 O\n0.816197 0.963051 0.528508 O\n0.199347 0.486514 0.349214 O\n0.800653 0.513486 0.650786 O\n0.022616 0.571616 0.622554 O\n0.977384 0.428384 0.377446 O\n0.329485 0.218864 0.057406 O\n0.670515 0.781136 0.942594 O\n0.474649 0.715627 0.073316 O\n0.525351 0.284373 0.926684 O\n0.369119 0.339168 0.374304 O\n0.630881 0.660832 0.625696 O\n0.036837 0.630171 0.760144 O\n0.963163 0.369829 0.239856 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-Mo-O-P",
"density": 2.590434907811805,
"density_atomic": 0.05609868132856273,
"volume": 2352.9964853700044,
"volume_molar": 10.734906092942005,
"formula_full": "Mo24 P2 H26 O80",
"formula_reduced": "Mo12PH13O40",
"formula_anonymous": "AB12C13D40",
"energy": -895.95689758,
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"band_gap": 0.0501,
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"updated_at": "2021-11-28T01:36:45.045000Z",
"spacegroup": 2
},
{
"id": "mp-1219554",
"created_at": "2022-09-04T14:45:00.595396Z",
"structure_string": "Rb1 Li1 Zn1 S2\n1.0\n-2.012737 2.012737 6.880621\n2.012737 -2.012737 6.880621\n2.012737 2.012737 -6.880621\nRb Li Zn S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Zn\n0.652860 0.652860 0.000000 S\n0.347140 0.347140 0.000000 S\n",
"nsites": 5,
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"elements": [
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"Li",
"Zn",
"S"
],
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"density": 3.3055083118256308,
"density_atomic": 0.044844410136174115,
"volume": 111.49661651958509,
"volume_molar": 13.428966378893653,
"formula_full": "Rb1 Li1 Zn1 S2",
"formula_reduced": "RbLiZnS2",
"formula_anonymous": "ABCD2",
"energy": -19.05950853,
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"updated_at": "2021-11-28T01:36:53.881000Z",
"spacegroup": 119
},
{
"id": "mp-778197",
"created_at": "2022-09-04T14:44:24.758346Z",
"structure_string": "Li4 Cr6 Te2 O16\n1.0\n2.995925 -5.189094 0.000000\n2.995925 5.189094 0.000000\n0.000000 0.000000 9.771487\nLi Cr Te O\n4 6 2 16\ndirect\n0.333333 0.666667 0.905211 Li\n0.000000 0.000000 0.991581 Li\n0.000000 0.000000 0.491581 Li\n0.666667 0.333333 0.405211 Li\n0.169694 0.830306 0.214968 Cr\n0.169694 0.339388 0.214968 Cr\n0.660612 0.830306 0.214968 Cr\n0.339388 0.169694 0.714968 Cr\n0.830306 0.660612 0.714968 Cr\n0.830306 0.169694 0.714968 Cr\n0.333333 0.666667 0.489390 Te\n0.666667 0.333333 0.989390 Te\n0.160199 0.839801 0.596704 O\n0.033048 0.516524 0.338058 O\n0.333333 0.666667 0.110318 O\n0.000000 0.000000 0.308195 O\n0.000000 0.000000 0.808195 O\n0.160199 0.320398 0.596704 O\n0.483476 0.966952 0.338058 O\n0.483476 0.516524 0.338058 O\n0.320398 0.160199 0.096704 O\n0.679602 0.839801 0.596704 O\n0.516524 0.483476 0.838058 O\n0.516524 0.033048 0.838058 O\n0.666667 0.333333 0.610318 O\n0.839801 0.679602 0.096704 O\n0.966952 0.483476 0.838058 O\n0.839801 0.160199 0.096704 O\n",
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"formula_full": "Li4 Cr6 Te2 O16",
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"spacegroup": 186
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{
"id": "mp-1080202",
"created_at": "2022-09-04T14:44:24.761066Z",
"structure_string": "Fe2 N4\n1.0\n2.576684 0.000000 0.000000\n0.000000 3.871710 0.000000\n0.000000 0.000000 4.629448\nFe N\n2 4\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.871414 0.405214 N\n0.000000 0.628586 0.905214 N\n0.500000 0.128586 0.594786 N\n0.000000 0.371414 0.094786 N\n",
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{
"id": "mp-21131",
"created_at": "2022-09-04T14:44:24.762318Z",
"structure_string": "Ca4 Mn4 Sb8\n1.0\n4.376915 0.000000 0.000000\n0.000000 4.383239 0.000000\n0.000000 0.000000 21.075939\nCa Mn Sb\n4 4 8\ndirect\n0.250000 0.735913 0.120081 Ca\n0.750000 0.264087 0.879919 Ca\n0.750000 0.235913 0.379919 Ca\n0.250000 0.764087 0.620081 Ca\n0.250000 0.234957 0.250114 Mn\n0.750000 0.765043 0.749886 Mn\n0.750000 0.734957 0.249886 Mn\n0.250000 0.265043 0.750114 Mn\n0.250000 0.233526 0.000741 Sb\n0.750000 0.766474 0.999259 Sb\n0.750000 0.733526 0.499259 Sb\n0.250000 0.266474 0.500741 Sb\n0.250000 0.735162 0.325071 Sb\n0.750000 0.264838 0.674929 Sb\n0.750000 0.235162 0.174929 Sb\n0.250000 0.764838 0.825071 Sb\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.561139735574994,
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"volume": 404.3432496965529,
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"formula_full": "Ca4 Mn4 Sb8",
"formula_reduced": "CaMnSb2",
"formula_anonymous": "ABC2",
"energy": -85.7807189,
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{
"id": "mp-1176695",
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"structure_string": "Li1 Fe1 F4\n1.0\n1.539476 5.381406 0.000000\n-1.539476 5.381406 0.000000\n0.000000 2.763888 4.725786\nLi Fe F\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.616411 0.616411 0.754900 F\n0.910074 0.910074 0.776756 F\n0.383589 0.383589 0.245100 F\n0.089926 0.089926 0.223244 F\n",
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"formula_full": "Li1 Fe1 F4",
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{
"id": "mp-1113222",
"created_at": "2022-09-04T14:44:24.766413Z",
"structure_string": "Cs2 Ta1 Ag1 Cl6\n1.0\n0.000000 5.282661 5.282661\n5.282661 0.000000 5.282661\n5.282661 5.282661 0.000000\nCs Ta Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ag\n0.736328 0.263672 0.263672 Cl\n0.263672 0.263672 0.736328 Cl\n0.263672 0.736328 0.736328 Cl\n0.263672 0.736328 0.263672 Cl\n0.736328 0.263672 0.736328 Cl\n0.736328 0.736328 0.263672 Cl\n",
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],
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"volume": 294.84123489566196,
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"formula_full": "Cs2 Ta1 Ag1 Cl6",
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"formula_anonymous": "ABC2D6",
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{
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}