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{
"id": "mp-1079918",
"created_at": "2022-09-04T14:48:14.321018Z",
"structure_string": "Ca2 C2 O6\n1.0\n3.830029 0.000000 0.000000\n-0.053763 5.122700 0.000000\n-1.795522 -0.622098 6.363608\nCa C O\n2 2 6\ndirect\n0.608636 0.314606 0.257693 Ca\n0.391364 0.685394 0.742307 Ca\n0.984614 0.206706 0.754269 C\n0.015386 0.793294 0.245731 C\n0.807215 0.382444 0.638922 O\n0.192785 0.617556 0.361078 O\n0.880559 0.962384 0.718219 O\n0.119441 0.037616 0.281781 O\n0.276445 0.285224 0.897971 O\n0.723555 0.714776 0.102029 O\n",
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{
"id": "mp-778999",
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"structure_string": "Ti34 N12 O48\n1.0\n10.042440 0.000000 0.000000\n0.000000 10.394718 0.000000\n0.000000 4.219425 10.665867\nTi N O\n34 12 48\ndirect\n0.250000 0.198003 0.102927 Ti\n0.577329 0.143932 0.123086 Ti\n0.922671 0.143932 0.123086 Ti\n0.060127 0.362578 0.212664 Ti\n0.439873 0.362578 0.212664 Ti\n0.929346 0.635438 0.121528 Ti\n0.570654 0.635438 0.121528 Ti\n0.250000 0.698660 0.101702 Ti\n0.576492 0.140328 0.448044 Ti\n0.750000 0.801916 0.231049 Ti\n0.069378 0.864384 0.210835 Ti\n0.430622 0.864384 0.210835 Ti\n0.923508 0.140328 0.448044 Ti\n0.250000 0.196242 0.430799 Ti\n0.427978 0.359026 0.546961 Ti\n0.072022 0.359026 0.546961 Ti\n0.927978 0.640974 0.453039 Ti\n0.750000 0.301912 0.566316 Ti\n0.572022 0.640974 0.453039 Ti\n0.250000 0.698088 0.433684 Ti\n0.569378 0.135616 0.789165 Ti\n0.250000 0.198084 0.768951 Ti\n0.076492 0.859672 0.551956 Ti\n0.750000 0.803758 0.569201 Ti\n0.930622 0.135616 0.789165 Ti\n0.423508 0.859672 0.551956 Ti\n0.939873 0.637422 0.787336 Ti\n0.560127 0.637422 0.787336 Ti\n0.750000 0.301340 0.898298 Ti\n0.429346 0.364562 0.878472 Ti\n0.070654 0.364562 0.878472 Ti\n0.750000 0.801997 0.897073 Ti\n0.077329 0.856068 0.876914 Ti\n0.422671 0.856068 0.876914 Ti\n0.750000 0.221099 0.082462 N\n0.750000 0.732684 0.087680 N\n0.250000 0.268863 0.243483 N\n0.750000 0.219236 0.440299 N\n0.250000 0.773092 0.243567 N\n0.750000 0.729646 0.424934 N\n0.250000 0.270354 0.575066 N\n0.750000 0.226908 0.756433 N\n0.250000 0.780764 0.559701 N\n0.250000 0.267316 0.912320 N\n0.750000 0.731137 0.756517 N\n0.250000 0.778901 0.917538 N\n0.120654 0.047355 0.149310 O\n0.062479 0.309892 0.063761 O\n0.379346 0.047355 0.149310 O\n0.437521 0.309892 0.063761 O\n0.608578 0.456038 0.181104 O\n0.121766 0.549463 0.150300 O\n0.065353 0.813501 0.063851 O\n0.549967 0.175727 0.274969 O\n0.378234 0.549463 0.150300 O\n0.950033 0.175727 0.274969 O\n0.891422 0.456038 0.181104 O\n0.434647 0.813501 0.063851 O\n0.062802 0.311463 0.395787 O\n0.380285 0.048390 0.487011 O\n0.119715 0.048390 0.487011 O\n0.437198 0.311463 0.395787 O\n0.881574 0.951246 0.183675 O\n0.618426 0.951246 0.183675 O\n0.933976 0.687942 0.270659 O\n0.566024 0.687942 0.270659 O\n0.118531 0.547006 0.484861 O\n0.881469 0.452994 0.515139 O\n0.062954 0.809469 0.395176 O\n0.937046 0.190531 0.604824 O\n0.562954 0.190531 0.604824 O\n0.618531 0.452994 0.515139 O\n0.381469 0.547006 0.484861 O\n0.437046 0.809469 0.395176 O\n0.118426 0.048754 0.816325 O\n0.066024 0.312058 0.729341 O\n0.937198 0.688537 0.604213 O\n0.619715 0.951610 0.512989 O\n0.562802 0.688537 0.604213 O\n0.880285 0.951610 0.512989 O\n0.381574 0.048754 0.816325 O\n0.433976 0.312058 0.729341 O\n0.878234 0.450537 0.849700 O\n0.565353 0.186499 0.936149 O\n0.621766 0.450537 0.849700 O\n0.108578 0.543962 0.818896 O\n0.934647 0.186499 0.936149 O\n0.391422 0.543962 0.818896 O\n0.450033 0.824273 0.725031 O\n0.049967 0.824273 0.725031 O\n0.562479 0.690108 0.936239 O\n0.879346 0.952645 0.850690 O\n0.620654 0.952645 0.850690 O\n0.937521 0.690108 0.936239 O\n",
"nsites": 94,
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"elements": [
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"N",
"O"
],
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"density_atomic": 0.08442668406496369,
"volume": 1113.392063671125,
"volume_molar": 7.1329826898876565,
"formula_full": "Ti34 N12 O48",
"formula_reduced": "Ti17(NO4)6",
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"energy": -892.83311342,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:42.384000Z",
"spacegroup": 11
},
{
"id": "mp-1221002",
"created_at": "2022-09-04T14:48:14.307095Z",
"structure_string": "Na7 Mn4 Fe8 P12 O48\n1.0\n6.348906 6.852912 0.000000\n-6.348906 6.852912 0.000000\n0.000000 5.907472 10.543697\nNa Mn Fe P O\n7 4 8 12 48\ndirect\n0.249299 0.001196 0.874160 Na\n0.750279 0.499413 0.376366 Na\n0.998804 0.750701 0.125840 Na\n0.500587 0.249721 0.623634 Na\n0.110262 0.889738 0.500000 Na\n0.878502 0.605424 0.758082 Na\n0.394576 0.121498 0.241918 Na\n0.888990 0.111010 0.000000 Mn\n0.393659 0.606341 0.500000 Mn\n0.603757 0.891821 0.748896 Mn\n0.108179 0.396243 0.251104 Mn\n0.224732 0.661179 0.778204 Fe\n0.725156 0.156860 0.281410 Fe\n0.338821 0.775268 0.221796 Fe\n0.843140 0.274844 0.718590 Fe\n0.283028 0.341947 0.969682 Fe\n0.772914 0.839774 0.470827 Fe\n0.160226 0.227086 0.529173 Fe\n0.658053 0.716972 0.030318 Fe\n0.079005 0.047788 0.197751 P\n0.580368 0.541261 0.701922 P\n0.952212 0.920995 0.802249 P\n0.458739 0.419632 0.298078 P\n0.421318 0.956831 0.545091 P\n0.921735 0.455556 0.052735 P\n0.544444 0.078265 0.947265 P\n0.043169 0.578682 0.454909 P\n0.340154 0.659846 0.000000 P\n0.840824 0.159176 0.500000 P\n0.159924 0.340609 0.751729 P\n0.659391 0.840076 0.248271 P\n0.989890 0.934175 0.912306 O\n0.488376 0.437585 0.410008 O\n0.065825 0.010110 0.087694 O\n0.562415 0.511624 0.589992 O\n0.509707 0.064356 0.836130 O\n0.008737 0.564780 0.343377 O\n0.435220 0.991263 0.656623 O\n0.935644 0.490293 0.163870 O\n0.054729 0.809116 0.741800 O\n0.562989 0.299321 0.251148 O\n0.190884 0.945271 0.258200 O\n0.700679 0.437011 0.748852 O\n0.437178 0.189357 0.004913 O\n0.945888 0.693408 0.511841 O\n0.306592 0.054112 0.488159 O\n0.810643 0.562822 0.995087 O\n0.861708 0.284109 0.098246 O\n0.365393 0.783443 0.590648 O\n0.715891 0.138292 0.901754 O\n0.216557 0.634607 0.409352 O\n0.635649 0.709939 0.666684 O\n0.142675 0.219201 0.151004 O\n0.780799 0.857325 0.848996 O\n0.290061 0.364351 0.333316 O\n0.916154 0.028345 0.301520 O\n0.418227 0.508581 0.811097 O\n0.971655 0.083846 0.698480 O\n0.491419 0.581773 0.188903 O\n0.584060 0.986349 0.437854 O\n0.083666 0.480047 0.945614 O\n0.519953 0.916334 0.054386 O\n0.013651 0.415940 0.562146 O\n0.272433 0.739814 0.895032 O\n0.765418 0.237034 0.398799 O\n0.260186 0.727567 0.104968 O\n0.762966 0.234582 0.601201 O\n0.227556 0.263258 0.857969 O\n0.731794 0.759844 0.348586 O\n0.240156 0.268206 0.651414 O\n0.736742 0.772444 0.142031 O\n0.193239 0.518946 0.689890 O\n0.695481 0.019061 0.187088 O\n0.980939 0.304519 0.812912 O\n0.481054 0.806761 0.310110 O\n0.301386 0.482554 0.060645 O\n0.804750 0.982409 0.564860 O\n0.517446 0.698614 0.939355 O\n0.017591 0.195250 0.435140 O\n",
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"density": 3.5602286343121454,
"density_atomic": 0.0861053480784555,
"volume": 917.4807577343348,
"volume_molar": 6.993921857807119,
"formula_full": "Na7 Mn4 Fe8 P12 O48",
"formula_reduced": "Na7Mn4Fe8(PO4)12",
"formula_anonymous": "A4B7C8D12E48",
"energy": -609.92503207,
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"spacegroup": 5
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{
"id": "mp-1193430",
"created_at": "2022-09-04T14:48:14.309482Z",
"structure_string": "K2 Mn4 P4 H2 O18\n1.0\n6.058724 0.000000 -1.903240\n0.000000 7.020398 0.000000\n0.032721 0.000000 8.970853\nK Mn P H O\n2 4 4 2 18\ndirect\n0.950371 0.250000 0.829216 K\n0.049629 0.750000 0.170784 K\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.459609 0.250000 0.286657 Mn\n0.540391 0.750000 0.713343 Mn\n0.886498 0.250000 0.189556 P\n0.113502 0.750000 0.810444 P\n0.434481 0.250000 0.655835 P\n0.565519 0.750000 0.344165 P\n0.086936 0.250000 0.499484 H\n0.913064 0.750000 0.500516 H\n0.785742 0.250000 0.327691 O\n0.214258 0.750000 0.672309 O\n0.416753 0.250000 0.062392 O\n0.583247 0.750000 0.937608 O\n0.513337 0.250000 0.510396 O\n0.486663 0.750000 0.489604 O\n0.137645 0.250000 0.258518 O\n0.862355 0.750000 0.741482 O\n0.171210 0.250000 0.610958 O\n0.828790 0.750000 0.389042 O\n0.813584 0.430704 0.084844 O\n0.186416 0.930704 0.915156 O\n0.186416 0.569296 0.915156 O\n0.813584 0.069296 0.084844 O\n0.519843 0.428128 0.756739 O\n0.480157 0.928128 0.243261 O\n0.480157 0.571872 0.243261 O\n0.519843 0.071872 0.756739 O\n",
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"formula_full": "K2 Mn4 P4 H2 O18",
"formula_reduced": "KMn2P2HO9",
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"energy": -227.82669049,
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{
"id": "mp-568240",
"created_at": "2022-09-04T14:48:14.312485Z",
"structure_string": "Zn48 As32\n1.0\n-5.952046 5.952046 11.966842\n5.952046 -5.952046 11.966842\n5.952046 5.952046 -11.966842\nZn As\n48 32\ndirect\n0.710109 0.183644 0.766786 Zn\n0.056677 0.289891 0.473536 Zn\n0.333666 0.335942 0.776927 Zn\n0.416334 0.914058 0.723073 Zn\n0.294110 0.041967 0.977696 Zn\n0.806739 0.309015 0.723073 Zn\n0.190985 0.693261 0.276927 Zn\n0.059015 0.835942 0.002275 Zn\n0.559015 0.556739 0.223073 Zn\n0.039891 0.066356 0.733214 Zn\n0.316356 0.789891 0.233214 Zn\n0.916334 0.193261 0.502275 Zn\n0.210109 0.443323 0.526464 Zn\n0.585942 0.083666 0.276927 Zn\n0.064271 0.316414 0.022304 Zn\n0.943261 0.940985 0.776927 Zn\n0.193323 0.166859 0.733214 Zn\n0.291967 0.044110 0.477696 Zn\n0.933644 0.666859 0.973536 Zn\n0.833666 0.056739 0.997725 Zn\n0.564271 0.541967 0.747857 Zn\n0.539891 0.806677 0.973536 Zn\n0.433644 0.460109 0.266786 Zn\n0.458033 0.205890 0.022304 Zn\n0.693323 0.960109 0.026464 Zn\n0.333141 0.306677 0.266786 Zn\n0.833141 0.566356 0.026464 Zn\n0.066414 0.544110 0.752143 Zn\n0.816356 0.583141 0.526464 Zn\n0.455890 0.208033 0.522304 Zn\n0.958033 0.935729 0.252143 Zn\n0.916859 0.683644 0.473536 Zn\n0.664058 0.440985 0.997725 Zn\n0.791967 0.314271 0.247857 Zn\n0.185729 0.708033 0.752143 Zn\n0.955890 0.433586 0.247857 Zn\n0.556677 0.083141 0.766786 Zn\n0.085942 0.809015 0.502275 Zn\n0.183586 0.435729 0.977696 Zn\n0.416859 0.943323 0.233214 Zn\n0.683586 0.705890 0.747857 Zn\n0.306739 0.583666 0.497725 Zn\n0.794110 0.816414 0.252143 Zn\n0.690985 0.414058 0.497725 Zn\n0.566414 0.814271 0.522304 Zn\n0.164058 0.166334 0.223073 Zn\n0.443261 0.666334 0.002275 Zn\n0.685729 0.933586 0.477696 Zn\n0.506811 0.753588 0.257010 As\n0.874058 0.374058 0.500000 As\n0.746412 0.993189 0.742990 As\n0.125000 0.129684 0.504684 As\n0.625000 0.620316 0.495316 As\n0.753422 0.996412 0.253223 As\n0.379684 0.875000 0.004684 As\n0.375942 0.375942 0.000000 As\n0.499801 0.246578 0.242990 As\n0.250199 0.003422 0.257010 As\n0.503588 0.746578 0.746777 As\n0.125000 0.629684 0.004684 As\n0.246412 0.503422 0.753223 As\n0.743189 0.500199 0.746777 As\n0.624058 0.624058 0.000000 As\n0.996578 0.253588 0.246777 As\n0.003588 0.256811 0.757010 As\n0.879684 0.875000 0.504684 As\n0.625000 0.120316 0.995316 As\n0.125942 0.625942 0.500000 As\n0.875942 0.875942 0.000000 As\n0.496578 0.249801 0.742990 As\n0.870316 0.375000 0.995316 As\n0.750199 0.493189 0.246777 As\n0.999801 0.756811 0.253223 As\n0.625942 0.125942 0.500000 As\n0.243189 0.496412 0.242990 As\n0.006811 0.749801 0.753223 As\n0.374058 0.874058 0.500000 As\n0.370316 0.375000 0.495316 As\n0.253422 0.000199 0.757010 As\n0.124058 0.124058 0.000000 As\n",
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"formula_full": "Zn48 As32",
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"spacegroup": 142
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{
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"structure_string": "Mg1 Ti4 P6 O24\n1.0\n7.409308 -4.327620 0.000000\n7.409308 4.327620 0.000000\n4.881636 0.000000 7.056611\nMg Ti P O\n1 4 6 24\ndirect\n0.500000 0.500000 0.500000 Mg\n0.646810 0.646810 0.646810 Ti\n0.133331 0.133331 0.133331 Ti\n0.353190 0.353190 0.353190 Ti\n0.866669 0.866669 0.866669 Ti\n0.469467 0.047030 0.744777 P\n0.047030 0.744777 0.469467 P\n0.744777 0.469467 0.047030 P\n0.952970 0.255223 0.530533 P\n0.255223 0.530533 0.952970 P\n0.530533 0.952970 0.255223 P\n0.509214 0.884621 0.681884 O\n0.884621 0.681884 0.509214 O\n0.681884 0.509214 0.884621 O\n0.996480 0.202128 0.364999 O\n0.202128 0.364999 0.996480 O\n0.364999 0.996480 0.202128 O\n0.490786 0.115379 0.318116 O\n0.115379 0.318116 0.490786 O\n0.318116 0.490786 0.115379 O\n0.003520 0.797872 0.635001 O\n0.797872 0.635001 0.003520 O\n0.635001 0.003520 0.797872 O\n0.549339 0.759986 0.420415 O\n0.759986 0.420415 0.549339 O\n0.420415 0.549339 0.759986 O\n0.062032 0.908314 0.280869 O\n0.908314 0.280869 0.062032 O\n0.280869 0.062032 0.908314 O\n0.450661 0.240014 0.579585 O\n0.240014 0.579585 0.450661 O\n0.579585 0.450661 0.240014 O\n0.937968 0.091686 0.719131 O\n0.091686 0.719131 0.937968 O\n0.719131 0.937968 0.091686 O\n",
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