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{
"id": "mp-1220603",
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{
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"structure_string": "Mo8 P10 O48\n1.0\n4.257407 8.600407 0.000000\n-4.257407 8.600407 0.000000\n0.000000 7.615109 13.441001\nMo P O\n8 10 48\ndirect\n0.520904 0.151564 0.817413 Mo\n0.901045 0.293691 0.018155 Mo\n0.473491 0.853959 0.181224 Mo\n0.151564 0.520904 0.317413 Mo\n0.101027 0.709607 0.978597 Mo\n0.853959 0.473491 0.681224 Mo\n0.293691 0.901045 0.518155 Mo\n0.709607 0.101027 0.478597 Mo\n0.181443 0.838590 0.102646 P\n0.263040 0.247735 0.539678 P\n0.750508 0.740805 0.959553 P\n0.740805 0.750508 0.459553 P\n0.247735 0.263040 0.039678 P\n0.162362 0.816052 0.396267 P\n0.402413 0.599626 0.749195 P\n0.816052 0.162362 0.896267 P\n0.838591 0.181443 0.602646 P\n0.599626 0.402413 0.249195 P\n0.250307 0.437059 0.011624 O\n0.152028 0.669584 0.390942 O\n0.857527 0.595746 0.733220 O\n0.304382 0.053266 0.576678 O\n0.713997 0.327437 0.158728 O\n0.327437 0.713997 0.658728 O\n0.437059 0.250307 0.511624 O\n0.742147 0.246475 0.519372 O\n0.283766 0.682009 0.839180 O\n0.894069 0.260575 0.791223 O\n0.706070 0.955837 0.593669 O\n0.409995 0.424973 0.274092 O\n0.013110 0.023347 0.084053 O\n0.343428 0.185375 0.946021 O\n0.424973 0.409995 0.774092 O\n0.980876 0.970420 0.918962 O\n0.703058 0.945479 0.425093 O\n0.955837 0.706070 0.093669 O\n0.574115 0.741542 0.483389 O\n0.845670 0.335766 0.601974 O\n0.970420 0.980876 0.418962 O\n0.741542 0.574115 0.983389 O\n0.335766 0.845670 0.101974 O\n0.053266 0.304382 0.076678 O\n0.023347 0.013110 0.584053 O\n0.292832 0.047091 0.402950 O\n0.649040 0.889041 0.876762 O\n0.818364 0.654596 0.553758 O\n0.118564 0.354803 0.620594 O\n0.117362 0.726795 0.204201 O\n0.262916 0.746381 0.474053 O\n0.569254 0.592391 0.230611 O\n0.246475 0.742147 0.019372 O\n0.595746 0.857527 0.233220 O\n0.669584 0.152028 0.890942 O\n0.592391 0.569254 0.730611 O\n0.354803 0.118564 0.120594 O\n0.185375 0.343428 0.446021 O\n0.399304 0.145369 0.767586 O\n0.047091 0.292832 0.902950 O\n0.945479 0.703058 0.925093 O\n0.145369 0.399304 0.267586 O\n0.889041 0.649040 0.376762 O\n0.682009 0.283766 0.339180 O\n0.746381 0.262916 0.974053 O\n0.726795 0.117362 0.704201 O\n0.260575 0.894069 0.291223 O\n0.654596 0.818364 0.053758 O\n",
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{
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{
"id": "mp-1101137",
"created_at": "2022-09-04T14:43:22.966914Z",
"structure_string": "Th4 P5 O23\n1.0\n6.338428 0.019226 -2.362178\n0.009790 7.106155 -0.101158\n0.922984 0.020986 11.042862\nTh P O\n4 5 23\ndirect\n0.988784 0.750808 0.711132 Th\n0.282389 0.750995 0.287156 Th\n0.687975 0.261998 0.717717 Th\n0.001374 0.262530 0.273766 Th\n0.117628 0.242871 0.631452 P\n0.489304 0.759964 0.638560 P\n0.505427 0.249852 0.358067 P\n0.854813 0.754630 0.365587 P\n0.898334 0.635294 0.993272 P\n0.048202 0.713282 0.921100 O\n0.010580 0.085937 0.690714 O\n0.015984 0.428658 0.663969 O\n0.077355 0.218874 0.489869 O\n0.323818 0.752400 0.708054 O\n0.346950 0.237737 0.695879 O\n0.351399 0.081530 0.318258 O\n0.360792 0.427787 0.325578 O\n0.390918 0.774061 0.496699 O\n0.664019 0.330959 0.914940 O\n0.604639 0.246109 0.498992 O\n0.631141 0.582337 0.662991 O\n0.640979 0.925078 0.687734 O\n0.629263 0.743890 0.289711 O\n0.661448 0.246360 0.280637 O\n0.860872 0.422974 0.917747 O\n0.703096 0.736710 0.981474 O\n0.870704 0.795148 0.504127 O\n0.978394 0.570016 0.359529 O\n0.974467 0.909510 0.315258 O\n0.031045 0.583376 0.127545 O\n0.995127 0.052856 0.102227 O\n0.105980 0.200768 0.082460 O\n",
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{
"id": "mp-541763",
"created_at": "2022-09-04T14:40:33.008989Z",
"structure_string": "Mn5 As4 H22 O26\n1.0\n-6.879261 0.000000 0.000000\n-0.757808 7.887019 0.000000\n-1.654851 1.544620 -10.381135\nMn As H O\n5 4 22 26\ndirect\n0.000000 0.000000 0.000000 Mn\n0.601757 0.081706 0.593746 Mn\n0.398243 0.918294 0.406254 Mn\n0.893376 0.363969 0.430492 Mn\n0.106624 0.636031 0.569508 Mn\n0.404117 0.377410 0.361038 As\n0.595883 0.622590 0.638962 As\n0.923419 0.962155 0.327103 As\n0.076581 0.037845 0.672897 As\n0.204371 0.190884 0.293758 H\n0.795629 0.809116 0.706242 H\n0.528987 0.276232 0.787522 H\n0.471013 0.723768 0.212478 H\n0.382669 0.125169 0.826627 H\n0.617331 0.874831 0.173373 H\n0.742830 0.527898 0.219161 H\n0.257170 0.472102 0.780839 H\n0.898974 0.664603 0.220943 H\n0.101026 0.335397 0.779057 H\n0.331179 0.999199 0.102341 H\n0.668821 0.000801 0.897659 H\n0.248864 0.196047 0.062034 H\n0.751136 0.803953 0.937966 H\n0.824806 0.329730 0.008805 H\n0.175194 0.670270 0.991195 H\n0.891164 0.229155 0.142319 H\n0.108836 0.770845 0.857681 H\n0.669651 0.523164 0.884903 H\n0.330349 0.476836 0.115097 H\n0.900761 0.530257 0.869449 H\n0.099239 0.469743 0.130551 H\n0.354580 0.185685 0.299748 O\n0.645420 0.814315 0.700252 O\n0.489935 0.515393 0.224156 O\n0.510065 0.484607 0.775844 O\n0.175891 0.444804 0.440778 O\n0.824109 0.555196 0.559222 O\n0.585416 0.318416 0.460409 O\n0.414584 0.681584 0.539591 O\n0.917712 0.882082 0.176377 O\n0.082288 0.117918 0.823623 O\n0.689466 0.951358 0.423930 O\n0.310534 0.048642 0.576070 O\n0.981112 0.181654 0.292113 O\n0.018888 0.818346 0.707887 O\n0.110403 0.846651 0.410714 O\n0.889597 0.153349 0.589286 O\n0.521755 0.147631 0.793279 O\n0.478245 0.852369 0.206721 O\n0.878975 0.538527 0.238485 O\n0.121025 0.461473 0.761515 O\n0.250843 0.077350 0.043884 O\n0.749157 0.922650 0.956116 O\n0.851003 0.213422 0.058770 O\n0.148997 0.786578 0.941230 O\n0.779161 0.538669 0.932792 O\n0.220839 0.461331 0.067208 O\n",
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{
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"structure_string": "Mg5 As4 H22 O26\n1.0\n6.702052 0.000000 0.000000\n0.804376 7.823954 0.000000\n1.665613 1.426595 10.340790\nMg As H O\n5 4 22 26\ndirect\n0.000000 0.000000 0.500000 Mg\n0.602356 0.081646 0.093117 Mg\n0.397644 0.918354 0.906883 Mg\n0.107815 0.637422 0.064908 Mg\n0.892185 0.362578 0.935092 Mg\n0.080790 0.039678 0.165003 As\n0.919210 0.960322 0.834997 As\n0.595090 0.630281 0.133643 As\n0.404910 0.369719 0.866357 As\n0.370206 0.133618 0.308452 H\n0.629794 0.866382 0.691548 H\n0.345183 0.451994 0.604839 H\n0.654817 0.548006 0.395161 H\n0.253895 0.482843 0.270670 H\n0.746105 0.517157 0.729330 H\n0.353869 0.001845 0.601567 H\n0.646131 0.998155 0.398433 H\n0.123729 0.766477 0.352673 H\n0.876271 0.233523 0.647327 H\n0.270606 0.197114 0.553495 H\n0.729394 0.802886 0.446505 H\n0.202583 0.183839 0.798029 H\n0.797417 0.816161 0.201971 H\n0.110403 0.443084 0.623081 H\n0.889597 0.556916 0.376919 H\n0.092718 0.350699 0.264416 H\n0.907282 0.649301 0.735584 H\n0.526318 0.279981 0.277834 H\n0.473682 0.720019 0.722166 H\n0.184510 0.653664 0.481273 H\n0.815490 0.346336 0.518727 H\n0.892533 0.154022 0.086357 O\n0.107467 0.845978 0.913643 O\n0.824289 0.561564 0.053700 O\n0.175711 0.438436 0.946300 O\n0.154333 0.773414 0.440470 O\n0.845667 0.226586 0.559530 O\n0.413310 0.684908 0.034668 O\n0.586690 0.315092 0.965332 O\n0.312601 0.047063 0.069633 O\n0.687399 0.952937 0.930367 O\n0.233304 0.433788 0.558119 O\n0.766696 0.566212 0.441881 O\n0.515756 0.153068 0.277684 O\n0.484244 0.846932 0.722316 O\n0.022835 0.825463 0.199736 O\n0.977165 0.174537 0.800264 O\n0.509745 0.495213 0.268719 O\n0.490255 0.504787 0.731281 O\n0.356974 0.179022 0.806056 O\n0.643026 0.820978 0.193944 O\n0.093669 0.122564 0.304690 O\n0.906331 0.877436 0.695310 O\n0.266622 0.074232 0.543955 O\n0.733378 0.925768 0.456045 O\n0.113994 0.476831 0.249258 O\n0.886006 0.523169 0.750742 O\n",
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"structure_string": "Te8 N10 F42\n1.0\n14.445534 0.000000 0.000000\n0.000000 14.445534 0.000000\n0.000000 0.000000 6.184019\nTe N F\n8 10 42\ndirect\n0.492124 0.201996 0.454712 Te\n0.992124 0.298004 0.045288 Te\n0.507876 0.798004 0.454712 Te\n0.007876 0.701996 0.045288 Te\n0.798004 0.492124 0.545288 Te\n0.701996 0.992124 0.954712 Te\n0.201996 0.507876 0.545288 Te\n0.298004 0.007876 0.954712 Te\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.321524 0.339238 0.001103 N\n0.821524 0.160762 0.498897 N\n0.678476 0.660762 0.001103 N\n0.178476 0.839238 0.498897 N\n0.660762 0.321524 0.998897 N\n0.839238 0.821524 0.501103 N\n0.339238 0.678476 0.998897 N\n0.160762 0.178476 0.501103 N\n0.495013 0.300701 0.264146 F\n0.995013 0.199299 0.235854 F\n0.504987 0.699299 0.264146 F\n0.004987 0.800701 0.235854 F\n0.699299 0.495013 0.735854 F\n0.800701 0.995013 0.764146 F\n0.300701 0.504987 0.735854 F\n0.199299 0.004987 0.764146 F\n0.362383 0.184233 0.391943 F\n0.862383 0.315767 0.108057 F\n0.637617 0.815767 0.391943 F\n0.137617 0.684233 0.108057 F\n0.815767 0.362383 0.608057 F\n0.684233 0.862383 0.891943 F\n0.184233 0.637617 0.608057 F\n0.315767 0.137617 0.891943 F\n0.622985 0.214134 0.503519 F\n0.122985 0.285866 0.996481 F\n0.377015 0.785866 0.503519 F\n0.877015 0.714134 0.996481 F\n0.785866 0.622985 0.496481 F\n0.714134 0.122985 0.003519 F\n0.214134 0.377015 0.496481 F\n0.285866 0.877015 0.003519 F\n0.465960 0.285174 0.688422 F\n0.965960 0.214826 0.811578 F\n0.534040 0.714826 0.688422 F\n0.034040 0.785174 0.811578 F\n0.714826 0.465960 0.311578 F\n0.785174 0.965960 0.188422 F\n0.285174 0.534040 0.311578 F\n0.214826 0.034040 0.188422 F\n0.517992 0.115906 0.218791 F\n0.017992 0.384094 0.281209 F\n0.482008 0.884094 0.218791 F\n0.982008 0.615906 0.281209 F\n0.884094 0.517992 0.781209 F\n0.615906 0.017992 0.718791 F\n0.115906 0.482008 0.781209 F\n0.384094 0.982008 0.718791 F\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Te",
"N",
"F"
],
"chemical_system": "F-N-Te",
"density": 2.5205839203165463,
"density_atomic": 0.04649574743456611,
"volume": 1290.4405953348432,
"volume_molar": 12.952024845874377,
"formula_full": "Te8 N10 F42",
"formula_reduced": "Te4N5F21",
"formula_anonymous": "A4B5C21",
"energy": -241.10892974,
"energy_per_atom": -4.018482162333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.70492974,
"band_gap": 0.4897999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.1476339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.819000Z",
"spacegroup": 114
}
]
}