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{
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{
"id": "mp-759888",
"created_at": "2022-09-04T14:42:22.650560Z",
"structure_string": "Na9 W13 O39\n1.0\n5.544179 0.000000 0.000000\n-2.771069 11.428525 0.000000\n0.000485 -4.034956 12.360859\nNa W O\n9 13 39\ndirect\n0.380058 0.772094 0.847632 Na\n0.073950 0.149507 0.766607 Na\n0.765478 0.535615 0.689393 Na\n0.691454 0.388630 0.924957 Na\n0.229652 0.461568 0.310849 Na\n0.928796 0.845118 0.227606 Na\n0.841243 0.694664 0.463467 Na\n0.539109 0.077641 0.389128 Na\n0.614214 0.231893 0.153910 Na\n0.924278 0.848875 0.732219 W\n0.308857 0.616968 0.578193 W\n0.461295 0.921952 0.113403 W\n0.230412 0.461581 0.807915 W\n0.846396 0.693414 0.962703 W\n0.386398 0.770267 0.346276 W\n0.692593 0.384053 0.424658 W\n0.615554 0.229635 0.652682 W\n0.537185 0.076057 0.884392 W\n0.076823 0.152520 0.268972 W\n0.153234 0.307562 0.038522 W\n0.770854 0.540045 0.191548 W\n0.001796 0.000895 0.501947 W\n0.229112 0.963495 0.808811 O\n0.115635 0.730820 0.655450 O\n0.728863 0.961589 0.808043 O\n0.033486 0.575589 0.882553 O\n0.191075 0.883956 0.422154 O\n0.190032 0.383079 0.922254 O\n0.539344 0.576752 0.883534 O\n0.885820 0.767712 0.845242 O\n0.154074 0.806869 0.038529 O\n0.272195 0.542146 0.694843 O\n0.076471 0.654631 0.271069 O\n0.618971 0.728927 0.654610 O\n0.347849 0.689812 0.460023 O\n0.962251 0.924338 0.616514 O\n0.696078 0.884114 0.421625 O\n0.424123 0.848494 0.232346 O\n0.581626 0.655242 0.270867 O\n0.502364 0.501667 0.500086 O\n0.348994 0.195130 0.961008 O\n0.426142 0.346773 0.733061 O\n0.653828 0.807577 0.038207 O\n0.921678 0.346927 0.731955 O\n0.499339 0.000035 0.999795 O\n0.843701 0.195584 0.961291 O\n0.578326 0.155746 0.770263 O\n0.038838 0.074194 0.382988 O\n0.389091 0.268734 0.343106 O\n0.652880 0.307818 0.538387 O\n0.309655 0.115230 0.576327 O\n0.997953 0.503062 0.501440 O\n0.733598 0.463438 0.309096 O\n0.463867 0.421335 0.116259 O\n0.808250 0.615498 0.077153 O\n0.115858 0.232001 0.154865 O\n0.270694 0.037792 0.193875 O\n0.884417 0.269526 0.344844 O\n0.809643 0.116167 0.576490 O\n0.959345 0.421645 0.116952 O\n0.766963 0.038342 0.194401 O\n",
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"elements": [
"Na",
"W",
"O"
],
"chemical_system": "Na-O-W",
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"density_atomic": 0.0778849878301871,
"volume": 783.2061312380058,
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"formula_full": "Na9 W13 O39",
"formula_reduced": "Na9(WO3)13",
"formula_anonymous": "A9B13C39",
"energy": -504.97993706,
"energy_per_atom": -8.278359623934426,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.537000Z",
"spacegroup": 1
},
{
"id": "mp-1228812",
"created_at": "2022-09-04T14:42:22.655610Z",
"structure_string": "Cs1 Ti2 Cu2 Te8\n1.0\n2.016277 10.042859 0.000000\n-2.016277 10.042859 0.000000\n0.000000 8.587925 10.354600\nCs Ti Cu Te\n1 2 2 8\ndirect\n0.989493 0.989493 0.368777 Cs\n0.703404 0.703404 0.802480 Ti\n0.297954 0.297954 0.192514 Ti\n0.759241 0.759241 0.065328 Cu\n0.241622 0.241622 0.936130 Cu\n0.631457 0.631457 0.051487 Te\n0.370474 0.370474 0.944141 Te\n0.676791 0.676791 0.312298 Te\n0.324010 0.324010 0.690592 Te\n0.918794 0.918794 0.146615 Te\n0.081656 0.081656 0.848590 Te\n0.688866 0.688866 0.601790 Te\n0.305737 0.305737 0.402458 Te\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Cs",
"Ti",
"Cu",
"Te"
],
"chemical_system": "Cs-Cu-Te-Ti",
"density": 5.450851526393528,
"density_atomic": 0.03100076911122451,
"volume": 419.3444347576868,
"volume_molar": 19.42577856179559,
"formula_full": "Cs1 Ti2 Cu2 Te8",
"formula_reduced": "CsTi2(CuTe4)2",
"formula_anonymous": "AB2C2D8",
"energy": -60.07520085,
"energy_per_atom": -4.621169296153846,
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"updated_at": "2021-11-28T01:35:42.209000Z",
"spacegroup": 8
},
{
"id": "mp-1239230",
"created_at": "2022-09-04T14:42:22.666226Z",
"structure_string": "Ti4 Cr4 Cu4 S16\n1.0\n-5.906221 0.000000 0.000000\n-0.026705 -7.003470 0.000000\n0.682516 3.491782 12.139603\nTi Cr Cu S\n4 4 4 16\ndirect\n0.040004 0.230847 0.743347 Ti\n0.527020 0.530164 0.751409 Ti\n0.459231 0.497407 0.258878 Ti\n0.505555 0.985816 0.241617 Ti\n0.021457 0.741122 0.746645 Cr\n0.980878 0.245238 0.251792 Cr\n0.986069 0.740938 0.251870 Cr\n0.523082 0.000097 0.746969 Cr\n0.349841 0.025508 0.023825 Cu\n0.587010 0.027431 0.495943 Cu\n0.068925 0.502588 0.500163 Cu\n0.888649 0.506785 0.007492 Cu\n0.851581 0.440513 0.632903 S\n0.832521 0.551251 0.359882 S\n0.207706 0.044339 0.860804 S\n0.130842 0.940603 0.143475 S\n0.192691 0.556397 0.861156 S\n0.129046 0.431511 0.135850 S\n0.839251 0.942083 0.632013 S\n0.840706 0.046396 0.365536 S\n0.706045 0.816708 0.863127 S\n0.635275 0.200299 0.136679 S\n0.360133 0.194014 0.632872 S\n0.335365 0.810029 0.366428 S\n0.337022 0.692754 0.630940 S\n0.321122 0.309340 0.370087 S\n0.704262 0.307422 0.854815 S\n0.638709 0.682401 0.133484 S\n",
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"elements": [
"Ti",
"Cr",
"Cu",
"S"
],
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"density": 3.8580873836146004,
"density_atomic": 0.05576100350560097,
"volume": 502.1430433400918,
"volume_molar": 10.799914602317191,
"formula_full": "Ti4 Cr4 Cu4 S16",
"formula_reduced": "TiCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -183.68521395,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.518000Z",
"spacegroup": 1
},
{
"id": "mp-10055",
"created_at": "2022-09-04T14:42:22.671857Z",
"structure_string": "Co2 B4 Mo1\n1.0\n-1.514124 1.535558 6.229912\n1.514124 -1.535558 6.229912\n1.514124 1.535558 -6.229912\nCo B Mo\n2 4 1\ndirect\n0.814416 0.814416 0.000000 Co\n0.185584 0.185584 0.000000 Co\n0.424991 0.924991 0.500000 B\n0.575009 0.075009 0.500000 B\n0.348361 0.348361 0.000000 B\n0.651639 0.651639 0.000000 B\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 7,
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"elements": [
"Co",
"B",
"Mo"
],
"chemical_system": "B-Co-Mo",
"density": 7.367120828323568,
"density_atomic": 0.1208171170158386,
"volume": 57.93881010322677,
"volume_molar": 4.984509570122025,
"formula_full": "Co2 B4 Mo1",
"formula_reduced": "Co2B4Mo",
"formula_anonymous": "AB2C4",
"energy": -54.60155924,
"energy_per_atom": -7.800222748571429,
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"updated_at": "2021-11-28T01:35:47.565000Z",
"spacegroup": 71
},
{
"id": "mp-1177785",
"created_at": "2022-09-04T14:42:22.689152Z",
"structure_string": "Li6 Mn8 P16 O56\n1.0\n-9.806184 0.000000 0.000000\n0.192853 9.808276 0.000000\n-0.035447 -2.166522 -10.850372\nLi Mn P O\n6 8 16 56\ndirect\n0.897703 0.090532 0.023635 Li\n0.391839 0.409482 0.972024 Li\n0.608109 0.586832 0.026280 Li\n0.103875 0.907095 0.977458 Li\n0.420888 0.843269 0.466253 Li\n0.718090 0.890620 0.547595 Li\n0.080496 0.195701 0.657971 Mn\n0.785838 0.267193 0.829462 Mn\n0.288996 0.226643 0.170169 Mn\n0.576605 0.305229 0.341539 Mn\n0.422697 0.695001 0.669519 Mn\n0.709109 0.765912 0.828214 Mn\n0.216647 0.731415 0.173038 Mn\n0.923541 0.807316 0.335977 Mn\n0.558149 0.023970 0.753107 P\n0.289035 0.117849 0.878117 P\n0.070175 0.063052 0.245210 P\n0.851184 0.136935 0.435488 P\n0.354666 0.371730 0.571769 P\n0.576070 0.434412 0.757947 P\n0.938305 0.531210 0.757497 P\n0.789417 0.379275 0.121889 P\n0.208452 0.616123 0.882372 P\n0.063043 0.467738 0.243471 P\n0.431460 0.561897 0.241779 P\n0.648017 0.629970 0.429136 P\n0.142794 0.869854 0.563352 P\n0.931961 0.938966 0.755782 P\n0.710657 0.881565 0.119395 P\n0.438094 0.971127 0.240545 P\n0.580283 0.013338 0.618223 O\n0.148120 0.021049 0.549064 O\n0.927099 0.089276 0.728830 O\n0.663261 0.110993 0.841589 O\n0.414974 0.096857 0.783069 O\n0.181517 0.186680 0.809485 O\n0.340619 0.224188 0.994063 O\n0.746993 0.018253 0.088215 O\n0.935386 0.131163 0.307571 O\n0.063106 0.064361 0.109000 O\n0.447648 0.118037 0.203334 O\n0.713892 0.194743 0.412055 O\n0.192708 0.156107 0.300573 O\n0.936311 0.226928 0.539375 O\n0.432198 0.285230 0.463756 O\n0.692118 0.336872 0.701382 O\n0.212115 0.316535 0.593955 O\n0.944424 0.386361 0.797596 O\n0.437553 0.365895 0.696699 O\n0.566555 0.430795 0.893863 O\n0.238266 0.477756 0.910747 O\n0.839228 0.273872 0.006062 O\n0.676580 0.311860 0.189639 O\n0.914723 0.398768 0.219119 O\n0.421666 0.413148 0.269946 O\n0.162128 0.373819 0.157692 O\n0.907515 0.523574 0.622971 O\n0.658220 0.482754 0.446301 O\n0.349871 0.526462 0.564099 O\n0.095321 0.476638 0.379068 O\n0.841794 0.627011 0.845670 O\n0.588613 0.583577 0.731679 O\n0.087012 0.600938 0.782921 O\n0.324427 0.686781 0.819337 O\n0.157534 0.721799 0.997627 O\n0.758150 0.517140 0.092398 O\n0.433383 0.564426 0.105782 O\n0.572715 0.630090 0.298827 O\n0.058381 0.613749 0.206112 O\n0.782617 0.707768 0.418317 O\n0.320294 0.664222 0.303132 O\n0.558611 0.724362 0.528302 O\n0.059090 0.777925 0.459107 O\n0.806923 0.848905 0.698510 O\n0.282430 0.812096 0.581820 O\n0.546765 0.873132 0.789282 O\n0.938060 0.934477 0.890774 O\n0.064001 0.865697 0.691962 O\n0.250679 0.980786 0.907668 O\n0.659387 0.772777 0.004265 O\n0.819894 0.813851 0.187853 O\n0.584420 0.900553 0.214042 O\n0.337430 0.880099 0.148629 O\n0.076946 0.911409 0.270206 O\n0.839805 0.984884 0.450227 O\n0.410774 0.974801 0.373003 O\n",
"nsites": 86,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
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"density_atomic": 0.08240643132711657,
"volume": 1043.607866704221,
"volume_molar": 7.307852873879228,
"formula_full": "Li6 Mn8 P16 O56",
"formula_reduced": "Li3Mn4(P2O7)4",
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"energy": -659.01376856,
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"spacegroup": 1
},
{
"id": "mp-568177",
"created_at": "2022-09-04T14:42:22.698118Z",
"structure_string": "Ca1 Al1 Si1 H1\n1.0\n2.071640 -3.588186 0.000000\n2.071640 3.588186 0.000000\n0.000000 0.000000 4.698226\nCa Al Si H\n1 1 1 1\ndirect\n0.000000 0.000000 0.000079 Ca\n0.666667 0.333333 0.542888 Al\n0.333333 0.666667 0.434108 Si\n0.666667 0.333333 0.916225 H\n",
"nsites": 4,
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"H"
],
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"volume": 69.8478648549954,
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"formula_full": "Ca1 Al1 Si1 H1",
"formula_reduced": "CaAlSiH",
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"energy": -16.23732258,
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"updated_at": "2021-11-28T01:35:45.678000Z",
"spacegroup": 156
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{
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{
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"structure_string": "Li14 Mn10 O24\n1.0\n5.836230 -0.080676 1.379396\n-0.429713 5.849584 1.315657\n-5.478475 -5.651939 10.231146\nLi Mn O\n14 10 24\ndirect\n0.332995 0.333382 0.166453 Li\n0.833689 0.833246 0.666853 Li\n0.333376 0.833383 0.166530 Li\n0.832981 0.333708 0.667100 Li\n0.833297 0.333275 0.166585 Li\n0.333956 0.833023 0.666882 Li\n0.145023 0.189615 0.334165 Li\n0.643467 0.684555 0.825384 Li\n0.521330 0.476332 0.999095 Li\n0.023890 0.981080 0.508280 Li\n0.500779 0.003852 0.003364 Li\n0.003872 0.508841 0.506210 Li\n0.165932 0.662342 0.329770 Li\n0.662456 0.157336 0.827254 Li\n0.333267 0.333465 0.666639 Mn\n0.833407 0.833454 0.166690 Mn\n0.988899 0.004642 0.000186 Mn\n0.490164 0.507758 0.500405 Mn\n0.677670 0.662319 0.333053 Mn\n0.176364 0.158845 0.832728 Mn\n0.999045 0.498777 0.000901 Mn\n0.496699 0.001253 0.501749 Mn\n0.667720 0.168058 0.332411 Mn\n0.170024 0.665516 0.831708 Mn\n0.704378 0.257923 0.491705 O\n0.206959 0.759151 0.994772 O\n0.459574 0.907860 0.338532 O\n0.962114 0.408852 0.841616 O\n0.065519 0.066070 0.160575 O\n0.564694 0.565767 0.659348 O\n0.601206 0.600970 0.172646 O\n0.102094 0.100889 0.673875 O\n0.883952 0.422500 0.333660 O\n0.382828 0.917670 0.834830 O\n0.283744 0.749020 0.498557 O\n0.782605 0.244344 0.999560 O\n0.055771 0.603615 0.157751 O\n0.560093 0.103799 0.659620 O\n0.610973 0.063181 0.175539 O\n0.106725 0.563028 0.673873 O\n0.912289 0.889850 0.324664 O\n0.432676 0.415146 0.826259 O\n0.754552 0.777094 0.008587 O\n0.233870 0.251496 0.507181 O\n0.761427 0.750141 0.489898 O\n0.237154 0.224467 0.999099 O\n0.429469 0.442578 0.334163 O\n0.905027 0.916528 0.843288 O\n",
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}